Departmental Publications

A comprehensive list of all Chemistry and Biochemistry publications from Utah State University. Including Biochemistry, Inorganic, Organic, Analytical, and Physical.

Jian Luo
Inorganic Publications
Chem Publications
College of Science
Tianbiao Liu
Bing Yuan
Wenda Wu
Fang Wang
2020
Aqueous organic redox flow batteries (AORFBs) have become increasing attractive for scalable energy storage. However, it remains challenging to develop high voltage, powerful AORFBs because of the lack of catholytes with high redox potential.
A Self-Trapping, Bipolar Viologen Bromide Electrolyte for Aqueous Redox Flow Batteries

A Self-Trapping, Bipolar Viologen Bromide Electrolyte for Aqueous Redox Flow Batteries

Aqueous organic redox flow batteries (AORFBs) have become increasing attractive for scalable energy storage. However, it remains challenging to develop high voltage, powerful AORFBs because of the lack of catholytes with high redox potential.

College of Science
2020
Chem Publications
Physical Publications
This research reports a search for peculiar monobridged structures of the E2H2 molecules (E = Be, Mg, Ca, Sr, Ba). For Be2H2 and Mg2H2, the monobridged geometry is not an equilibrium but rather a transition state between the vinylidene-like structure and
Dibridged, Monobridged, Vinylidene-Like, and Linear Structures for the Alkaline Earth Dihydrides Be2H2, Mg2H2, Ca2H2, Sr2H2, and Ba2H2. Proposals for Observations

Dibridged, Monobridged, Vinylidene-Like, and Linear Structures for the Alkaline Earth Dihydrides Be2H2, Mg2H2, Ca2H2, Sr2H2, and Ba2H2. Proposals for Observations

This research reports a search for peculiar monobridged structures of the E2H2 molecules (E = Be, Mg, Ca, Sr, Ba). For Be2H2 and Mg2H2, the monobridged geometry is not an equilibrium but rather a transition state between the vinylidene-like structure and ...

Kimberly J. Hageman
Alexandria L. Foster
Analytical Publications
Ashlie D. Kinross
College of Science
2020
Chem Publications
Various techniques have been evaluated for the extraction and cleanup of pesticides from environmental samples.
Comparison of Accelerated Solvent Extraction (ASE) and Energized Dispersive Guided Extraction (EDGE) for the analysis of pesticides in leaves

Comparison of Accelerated Solvent Extraction (ASE) and Energized Dispersive Guided Extraction (EDGE) for the analysis of pesticides in leaves

Various techniques have been evaluated for the extraction and cleanup of pesticides from environmental samples.

Chem Publications
Cheng-Wei T. Chang
Heath Montgomery
Noah Thakeray
Paul Roberts
College of Science
Yagya P. Subedi
2020
Organic Publications
Gap junction channels formed by the association of connexin hemichannels play a crucial role in intercellular communication. Connexin 43 (Cx43) is expressed in a variety of tissues and organs...
Amphiphilic aminoglycosides with increased selectivity for inhibition of connexin 43 (Cx43) hemichannels

Amphiphilic aminoglycosides with increased selectivity for inhibition of connexin 43 (Cx43) hemichannels

Gap junction channels formed by the association of connexin hemichannels play a crucial role in intercellular communication. Connexin 43 (Cx43) is expressed in a variety of tissues and organs...

Cheng-Wei T. Chang
Organic Publications
2020
Chem Publications
College of Science
Diesel exhaust particles (DEPs) are major constituents of air pollution and associated with numerous oxidative stress-induced human diseases. In vitro toxicity studies are useful for developing a better understanding of species-specific in vivo conditions
Label-free discrimination and quantitative analysis of oxidative stress induced cytotoxicity and potential protection of antioxidants using Raman micro-spectroscopy and machine learning

Label-free discrimination and quantitative analysis of oxidative stress induced cytotoxicity and potential protection of antioxidants using Raman micro-spectroscopy and machine learning

Diesel exhaust particles (DEPs) are major constituents of air pollution and associated with numerous oxidative stress-induced human diseases. In vitro toxicity studies are useful for developing a better understanding of species-specific in vivo conditions...

Physical Publications
College of Science
Chem Publications
2020
Steve Scheiner
The ability of a tetrel atom to serve in the capacity of electron donor in a σ-hole noncovalent bond is tested by quantum calculations.
The ditetrel bond: noncovalent bond between neutral tetrel atoms

The ditetrel bond: noncovalent bond between neutral tetrel atoms

The ability of a tetrel atom to serve in the capacity of electron donor in a σ-hole noncovalent bond is tested by quantum calculations.

2020
Ivan Popov
Physical Publications
Chem Publications
Alexander I Boldyrev
College of Science
Nikolay V. Tkachenko
In this work, the largest heterometallic supertetrahedral clusters, [Zn6Ge16]4– and [Cd6Ge16]4–, were directly self‐assembled through highly‐charged [Ge4]4– units and transition metal cations...
σ‐Aromaticity‐Induced Stabilization of Heterometallic Supertetrahedral Clusters [Zn6Ge16]4– and [Cd6Ge16]4–

σ‐Aromaticity‐Induced Stabilization of Heterometallic Supertetrahedral Clusters [Zn6Ge16]4– and [Cd6Ge16]4–

In this work, the largest heterometallic supertetrahedral clusters, [Zn6Ge16]4– and [Cd6Ge16]4–, were directly self‐assembled through highly‐charged [Ge4]4– units and transition metal cations...

College of Science
Biochemistry Publications
2020
Heather B. Case
Nicholas E. Dickenson
Chem Publications
Shigella is the causative agent of bacillary dysentery and is responsible for an estimated 165 million infections and 600,000 deaths annually.
Novel Noncompetitive Type Three Secretion System ATPase Inhibitors Shut Down Shigella Effector Secretion

Novel Noncompetitive Type Three Secretion System ATPase Inhibitors Shut Down Shigella Effector Secretion

Shigella is the causative agent of bacillary dysentery and is responsible for an estimated 165 million infections and 600,000 deaths annually.

Physical Publications
Chem Publications
Steve Scheiner
2020
College of Science
The various sorts of complexes in which HArF and AuX (X = F, Cl, Br, I) can engage are probed by MP2/aug‐cc‐pVTZ calculations. The most weakly bound are those containing a halogen bond (XB) of the AuX⋯FArH sort, with binding energies less than 8 kcal/mol.
Complexes of HArF and AuX (X = F, Cl, Br, I). Comparison of H‐bonds, halogen bonds, F‐shared bonds and covalent bonds

Complexes of HArF and AuX (X = F, Cl, Br, I). Comparison of H‐bonds, halogen bonds, F‐shared bonds and covalent bonds

The various sorts of complexes in which HArF and AuX (X = F, Cl, Br, I) can engage are probed by MP2/aug‐cc‐pVTZ calculations. The most weakly bound are those containing a halogen bond (XB) of the AuX⋯FArH sort, with binding energies less than 8 kcal/mol....

Jeremy Shaw
Analytical Publications
Kaixi Sun
Yuqin Qian
Chem Publications
2020
Physical Publications
Yi Rao
College of Science
Liming Tan
The development of active, durable, and nonprecious electrocatalysts for hydrogen electrochemistry is highly desirable but challenging. In this work, we design and fabricate a novel interface catalyst of Ni and Co2N (Ni/Co2N) for hydrogen evolution reacti
Interface Catalysts of Ni/Co2N for Hydrogen Electrochemistry

Interface Catalysts of Ni/Co2N for Hydrogen Electrochemistry

The development of active, durable, and nonprecious electrocatalysts for hydrogen electrochemistry is highly desirable but challenging. In this work, we design and fabricate a novel interface catalyst of Ni and Co2N (Ni/Co2N) for hydrogen evolution reacti...

College of Science
Steve Scheiner
Chem Publications
Physical Publications
2020
A central pnicogen Z atom (Z = Sb, As) is covalently attached to the O atom of three −O(CH2)nX chains where X represents either an aldehyde or amine group.
Coordination of a Central Atom by Multiple Intramolecular Pnicogen Bonds

Coordination of a Central Atom by Multiple Intramolecular Pnicogen Bonds

A central pnicogen Z atom (Z = Sb, As) is covalently attached to the O atom of three −O(CH2)nX chains where X represents either an aldehyde or amine group.

Chuanbin Fan
Inorganic Publications
Chem Publications
Jian Luo
Tianbiao Liu
Yujing Bi
Shuijian He
College of Science
2020
Mg batteries are attractive for low-cost and sustainable energy storage because Mg as an anode material is highly abundant in the crust of the Earth...
A robust ionic liquid magnesium electrolyte enabling Mg/S batteries

A robust ionic liquid magnesium electrolyte enabling Mg/S batteries

Mg batteries are attractive for low-cost and sustainable energy storage because Mg as an anode material is highly abundant in the crust of the Earth...

Steve Scheiner
2020
Chem Publications
Physical Publications
College of Science
The complexation process between anionic ZCl4– (Z = P, As, Sb) and neutral NCH and pyridine, as well as the CN– anion, is studied in both the gas phase and aqueous solution by high-level ab initio calculations.
Pnicogen Bonds Pairing Anionic Lewis Acid with Neutral and Anionic Bases

Pnicogen Bonds Pairing Anionic Lewis Acid with Neutral and Anionic Bases

The complexation process between anionic ZCl4– (Z = P, As, Sb) and neutral NCH and pyridine, as well as the CN– anion, is studied in both the gas phase and aqueous solution by high-level ab initio calculations.

2020
College of Science
Chem Publications
Analytical Publications
Kimberly J. Hageman
A solid-phase fugacity meter was used to measure the soil–air partition coefficients of three semivolatile pesticides (chlorpyrifos, pyrimethanil, and trifluralin) in the absence of additional adjuvants (Ksoil–air,AI)...
Influence of Adjuvants on Pesticide Soil–Air Partition Coefficients: Laboratory Measurements and Predicted Effects on Volatilization

Influence of Adjuvants on Pesticide Soil–Air Partition Coefficients: Laboratory Measurements and Predicted Effects on Volatilization

A solid-phase fugacity meter was used to measure the soil–air partition coefficients of three semivolatile pesticides (chlorpyrifos, pyrimethanil, and trifluralin) in the absence of additional adjuvants (Ksoil–air,AI)...

Inorganic Publications
College of Science
Chem Publications
2020
Lisa M. Berreau
Josiah Elsberg
Interest in O2-dependent aliphatic carbon–carbon (C–C) bond cleavage reactions of first row divalent metal diketonate complexes stems from the desire to further understand the reaction pathways of enzymes such as DKE1 and to extract information to develop
N3-Ligated nickel(ii) diketonate complexes: synthesis, characterization and evaluation of O2 reactivity

N3-Ligated nickel(ii) diketonate complexes: synthesis, characterization and evaluation of O2 reactivity

Interest in O2-dependent aliphatic carbon–carbon (C–C) bond cleavage reactions of first row divalent metal diketonate complexes stems from the desire to further understand the reaction pathways of enzymes such as DKE1 and to extract information to develop...

Alexander I Boldyrev
College of Science
Physical Publications
Nikolay V. Tkachenko
2020
Chem Publications
In this work, we report a dimeric cluster anion, {[CuGe9Mes]2}4−, which was isolated as the [K(2,2,2-crypt)]+ salt and characterized by using single-crystal X-ray diffraction and ESI mass spectroscopy.
All-metal σ-antiaromaticity in dimeric cluster anion {[CuGe9Mes]2}4−

All-metal σ-antiaromaticity in dimeric cluster anion {[CuGe9Mes]2}4−

In this work, we report a dimeric cluster anion, {[CuGe9Mes]2}4−, which was isolated as the [K(2,2,2-crypt)]+ salt and characterized by using single-crystal X-ray diffraction and ESI mass spectroscopy.

2020
College of Science
Chem Publications
Kimberly J. Hageman
Analytical Publications
Over the last 5 Million years, outstanding warm interglacial periods (i.e. 'super-interglacials') occurred under low atmospheric CO2 levels that may feature extensive Antarctica ice sheet collapse.
Rapid Antarctic ice sheet retreat under low atmospheric CO2

Rapid Antarctic ice sheet retreat under low atmospheric CO2

Over the last 5 Million years, outstanding warm interglacial periods (i.e. 'super-interglacials') occurred under low atmospheric CO2 levels that may feature extensive Antarctica ice sheet collapse.

Tatiana Soboleva
Chem Publications
College of Science
Marina Popova
Abby D. Benninghoff
Inorganic Publications
Lisa Berreau
2020
Carbon monoxide (CO) is a signaling molecule in humans. Prior research suggests that therapeutic levels of CO can have beneficial effects in treating a variety of physiological and pathological conditions.
CO Sense and Release Flavonols: Progress toward the Development of an Analyte Replacement PhotoCORM for Use in Living Cells

CO Sense and Release Flavonols: Progress toward the Development of an Analyte Replacement PhotoCORM for Use in Living Cells

Carbon monoxide (CO) is a signaling molecule in humans. Prior research suggests that therapeutic levels of CO can have beneficial effects in treating a variety of physiological and pathological conditions.

College of Science
Organic Publications
Alvan C. Hengge
2020
Chem Publications
Phosphate and sulfate esters have important roles in regulating cellular processes. However, while there has been substantial experimental and computational investigation of the mechanisms and the transition states involved in phosphate ester hydrolysis..
Modeling the Alkaline Hydrolysis of Diaryl Sulfate Diesters: A Mechanistic Study

Modeling the Alkaline Hydrolysis of Diaryl Sulfate Diesters: A Mechanistic Study

Phosphate and sulfate esters have important roles in regulating cellular processes. However, while there has been substantial experimental and computational investigation of the mechanisms and the transition states involved in phosphate ester hydrolysis.....

Steve Scheiner
Chem Publications
Physical Publications
College of Science
2020
High‐level ab initio calculations show that the MCl3− anions comprising Group 2B M atoms Zn, Cd, and Hg form a stable complex with the CN− anion, despite the like charge of the two ions.
Anion⋅⋅⋅Anion Attraction in Complexes of MCl3− (M=Zn, Cd, Hg) with CN−

Anion⋅⋅⋅Anion Attraction in Complexes of MCl3− (M=Zn, Cd, Hg) with CN−

High‐level ab initio calculations show that the MCl3− anions comprising Group 2B M atoms Zn, Cd, and Hg form a stable complex with the CN− anion, despite the like charge of the two ions.

Physical Publications
College of Science
Chem Publications
Alexander I Boldyrev
Ivan Popov
2020
Nikita Fedik
Until now, all B≡B triple bonds have been achieved by adopting two ligands in the L→B≡B←L manner.
Boron‐Made N2: Realization of a B≡B Triple Bond in the B2Al3− Cluster

Boron‐Made N2: Realization of a B≡B Triple Bond in the B2Al3− Cluster

Until now, all B≡B triple bonds have been achieved by adopting two ligands in the L→B≡B←L manner.

Chem Publications
Steve Scheiner
College of Science
2020
Physical Publications
The ability of the central M atom of the MCl3− anion, with M=Be, Mg, Ca, Sr, Ba, to engage in a noncovalent bond with an approaching nucleophile is gauged by ab initio methods.
On the Stability of Interactions between Pairs of Anions – Complexes of MCl3− (M=Be, Mg, Ca, Sr, Ba) with Pyridine and CN−

On the Stability of Interactions between Pairs of Anions – Complexes of MCl3− (M=Be, Mg, Ca, Sr, Ba) with Pyridine and CN−

The ability of the central M atom of the MCl3− anion, with M=Be, Mg, Ca, Sr, Ba, to engage in a noncovalent bond with an approaching nucleophile is gauged by ab initio methods.

Chem Publications
Derek F. Harris
Biochemistry Publications
2020
Lance C. Seefeldt
Zhi-Yong Yang
College of Science
Nitrogenase is the enzyme that catalyzes biological N2 reduction to NH3. This enzyme achieves an impressive rate enhancement over the uncatalyzed reaction.
Reduction of Substrates by Nitrogenases

Reduction of Substrates by Nitrogenases

Nitrogenase is the enzyme that catalyzes biological N2 reduction to NH3. This enzyme achieves an impressive rate enhancement over the uncatalyzed reaction.

Alexander I Boldyrev
Nikolay V. Tkachenko
2020
College of Science
Physical Publications
Chem Publications
The structure and properties of two‐dimensional phosphoborane sheets were computationally investigated using Density Functional Theory calculations.
Stability, electronic, and optical properties of two‐dimensional phosphoborane

Stability, electronic, and optical properties of two‐dimensional phosphoborane

The structure and properties of two‐dimensional phosphoborane sheets were computationally investigated using Density Functional Theory calculations.

College of Science
Chem Publications
Maksim Kulichenko
Physical Publications
2020
Alexander I Boldyrev
Molybdenum disulfide is a prominent semiconductor that received a lot of attention recently due to its unique properties.
σ-Aromaticity in the MoS2 Monolayer

σ-Aromaticity in the MoS2 Monolayer

Molybdenum disulfide is a prominent semiconductor that received a lot of attention recently due to its unique properties.

College of Science
Steve Scheiner
2020
Chem Publications
Physical Publications
A central ZF3 molecule (Z = P, As, Sb, Bi) is allowed to interact with a number of nucleophiles exemplified by NCH, NH3, and NC– anion. The Z···N pnicogen bond (ZB) to a single base grows stronger for heavier Z atom: P < A < Sb < Bi and follows the NCH <
How Many Pnicogen Bonds can be Formed to a Central Atom Simultaneously?

How Many Pnicogen Bonds can be Formed to a Central Atom Simultaneously?

A central ZF3 molecule (Z = P, As, Sb, Bi) is allowed to interact with a number of nucleophiles exemplified by NCH, NH3, and NC– anion. The Z···N pnicogen bond (ZB) to a single base grows stronger for heavier Z atom: P < A < Sb < Bi and follows the NCH < ...

Yuqin Qian
Chem Publications
Analytical Publications
Yi Rao
2020
Tong Zhang
Qianshun Wei
College of Science
Physical Publications
Gang-Hua Deng
High even-order surface/interface specific spectroscopy has the potential to provide more structural and dynamical information about surfaces and interfaces.
Interface-Specific Two-Dimensional Electronic Sum Frequency Generation Spectroscopy

Interface-Specific Two-Dimensional Electronic Sum Frequency Generation Spectroscopy

High even-order surface/interface specific spectroscopy has the potential to provide more structural and dynamical information about surfaces and interfaces.

Bo Hu
Jian Luo
Chem Publications
College of Science
2020
Maowei Hu
Wenda Wu
Inorganic Publications
Tianbiao Liu
Nickel (Ni) catalyzed carbon-carbon (C−C) cross-coupling has been considerably developed in last decades and has demonstrated unique reactivities compared to palladium.
Ni-Catalyzed Electrochemical C(sp2)−C(sp3) Cross-Coupling Reactions

Ni-Catalyzed Electrochemical C(sp2)−C(sp3) Cross-Coupling Reactions

Nickel (Ni) catalyzed carbon-carbon (C−C) cross-coupling has been considerably developed in last decades and has demonstrated unique reactivities compared to palladium.

Madher N. Alfindee
Organic Publications
Tom Chang
2020
College of Science
Chem Publications
Cheng-Wei T. Chang
Yagya P. Subedi
Connexins hemichannels (HCs) from adjacent cells form gap-junctional channels that mediate cell-to-cell communication. Abnormal opening of “free” undocked HCs can produce cell damage and participate in the mechanism of disorders such as cardiac infarct, s
Selective Inhibition of Different Isoforms of Connexin Hemichannels by New Aminoglycosides

Selective Inhibition of Different Isoforms of Connexin Hemichannels by New Aminoglycosides

Connexins hemichannels (HCs) from adjacent cells form gap-junctional channels that mediate cell-to-cell communication. Abnormal opening of “free” undocked HCs can produce cell damage and participate in the mechanism of disorders such as cardiac infarct, s...

Chem Publications
2020
Steve Scheiner
Physical Publications
College of Science
A TrF2 group (Tr = B, Al, Ga, In, Tl) is placed on one of the α positions of naphthalene, and its ability to engage in a triel bond (TrB) with a weak (NCH) and strong (NC−) nucleophile is assessed by ab initio calculations.
Competition between Intra and Intermolecular Triel Bonds. Complexes between Naphthalene Derivatives and Neutral or Anionic Lewis Bases

Competition between Intra and Intermolecular Triel Bonds. Complexes between Naphthalene Derivatives and Neutral or Anionic Lewis Bases

A TrF2 group (Tr = B, Al, Ga, In, Tl) is placed on one of the α positions of naphthalene, and its ability to engage in a triel bond (TrB) with a weak (NCH) and strong (NC−) nucleophile is assessed by ab initio calculations.

Chem Publications
Maksim Kulichenko
2020
Nikita Fedik
College of Science
Alexander I Boldyrev
Physical Publications
The unusual stability of cyclo[18]carbon arising from its aromaticity might be used to provide the kinetic trapping needed in the design of interlocked systems.
Can aromaticity be a kinetic trap? Example of mechanically interlocked aromatic [2-5]catenanes built from cyclo[18]carbon

Can aromaticity be a kinetic trap? Example of mechanically interlocked aromatic [2-5]catenanes built from cyclo[18]carbon

The unusual stability of cyclo[18]carbon arising from its aromaticity might be used to provide the kinetic trapping needed in the design of interlocked systems.

2020
Heather B. Case
Nicholas E. Dickenson
College of Science
Chem Publications
Biochemistry Publications
Type three secretion systems (T3SS) are complex nano-machines that evolved to inject bacterial effector proteins directly into the cytoplasm of eukaryotic cells.
Dominant negative effects by inactive Spa47 mutants inhibit T3SS function and Shigella virulence

Dominant negative effects by inactive Spa47 mutants inhibit T3SS function and Shigella virulence

Type three secretion systems (T3SS) are complex nano-machines that evolved to inject bacterial effector proteins directly into the cytoplasm of eukaryotic cells.

2020
College of Science
Chem Publications
Joan M. Hevel
Biochemistry Publications
Owen M. Price
Protein arginine methylation is a widespread eukaryotic posttranslational modification that occurs with as much frequency as ubiquitinylation.
Toward understanding molecular recognition between protein arginine methyltransferases (PRMTs) and their substrates.

Toward understanding molecular recognition between protein arginine methyltransferases (PRMTs) and their substrates.

Protein arginine methylation is a widespread eukaryotic posttranslational modification that occurs with as much frequency as ubiquitinylation.

Yi Rao
Ganghua Deng
Yuqin Qian
Physical Publications
College of Science
2020
Jian Han
Analytical Publications
Qing Xie
Chem Publications
Singlet fission is known to improve solar energy utilization by circumventing the Shockley-Queisser thermodynamic limit. Understanding of triplet exciton generated by singlet fission is essential for solar energy exploitation.
Anisotropic Geminate and Non-Geminate Recombination of Triplet Excitons in Singlet Fission of Single Crystalline Hexacene

Anisotropic Geminate and Non-Geminate Recombination of Triplet Excitons in Singlet Fission of Single Crystalline Hexacene

Singlet fission is known to improve solar energy utilization by circumventing the Shockley-Queisser thermodynamic limit. Understanding of triplet exciton generated by singlet fission is essential for solar energy exploitation.

College of Science
Inorganic Publications
2020
Chem Publications
Tianbiao Liu
Kevin V. Nielson
Calcium batteries are a potentially sustainable, high‐energy‐density battery technology beyond Li ion batteries. Now the development of Ca batteries has become possible with a newly invented Ca electrolyte capable of reversible Ca deposition/stripping at
Dawn of Calcium Batteries

Dawn of Calcium Batteries

Calcium batteries are a potentially sustainable, high‐energy‐density battery technology beyond Li ion batteries. Now the development of Ca batteries has become possible with a newly invented Ca electrolyte capable of reversible Ca deposition/stripping at ...

Alexander I Boldyrev
Physical Publications
College of Science
2020
Nikita Fedik
Maksim Kulichenko
Chem Publications
Single-atom catalysis is the ultimate approach in catalysis science which implies the utilization of a catalyst is as efficient as it gets.
Periodic F-defects on the MgO surface as potential single-defect catalysts with non-linear optical properties

Periodic F-defects on the MgO surface as potential single-defect catalysts with non-linear optical properties

Single-atom catalysis is the ultimate approach in catalysis science which implies the utilization of a catalyst is as efficient as it gets.

Tianbiao Liu
Inorganic Publications
2020
Yujing Bi
College of Science
Jian Luo
Chem Publications
Magnesium (Mg) batteries have attracted growing attention owing to their low cost and high volumetric capacity. Mg/S batteries are of particular interest because of the high capacities of Mg and sulfur, which cooperatively enable high energy densities.
In-Situ Sulfurized Carbon-confined Cobalt for Long-Life Mg/S Batteries

In-Situ Sulfurized Carbon-confined Cobalt for Long-Life Mg/S Batteries

Magnesium (Mg) batteries have attracted growing attention owing to their low cost and high volumetric capacity. Mg/S batteries are of particular interest because of the high capacities of Mg and sulfur, which cooperatively enable high energy densities.

scheiner
Steve
College of Science
2020
Steve Scheiner
Chem Publications
Physical Publications
The correct balance between hydrophobic London dispersion (LD) and peptide hydrogen bonding interactions must be attained for proteins to fold correctly.
Folding of the Transmembrane 25-Residues Influenza A M2 and Ala-25 Peptides

Folding of the Transmembrane 25-Residues Influenza A M2 and Ala-25 Peptides

The correct balance between hydrophobic London dispersion (LD) and peptide hydrogen bonding interactions must be attained for proteins to fold correctly.

Alexander I Boldyrev
2019
College of Science
Physical Publications
Chem Publications
The DFT calculations of the electronic structure, energy characteristic and spin densities of cobalt(II) diketonate adducts with polycyclic triangular hydrocarbons functionalized with o-benzoquinone groups aimed at search for spin-state switchable compoun
o-Quinone phenalenyl derivatives as expedient ligands for the design of magnetically active metal complexes: A computational study

o-Quinone phenalenyl derivatives as expedient ligands for the design of magnetically active metal complexes: A computational study

The DFT calculations of the electronic structure, energy characteristic and spin densities of cobalt(II) diketonate adducts with polycyclic triangular hydrocarbons functionalized with o-benzoquinone groups aimed at search for spin-state switchable compoun...

Alexander I Boldyrev
Maksim Kulichenko
Nikita Fedik
2019
Chem Publications
Physical Publications
College of Science
The structural characterization of the discrete [Sn@Cu12@Sn20]12‐ cluster exposes a fascinating architecture composed of three‐concentric structural layers given by an endohedral Sn atom enclosed in a Cu12 icosahedron, which in turn is embedded in a Sn20
Expansion of aromaticity magnetic criteria on multi‐layer structures. Magnetic response and spherical aromaticity of Matryoshka‐like [Sn@Cu12@Sn20]12‐ cluster

Expansion of aromaticity magnetic criteria on multi‐layer structures. Magnetic response and spherical aromaticity of Matryoshka‐like [Sn@Cu12@Sn20]12‐ cluster

The structural characterization of the discrete [Sn@Cu12@Sn20]12‐ cluster exposes a fascinating architecture composed of three‐concentric structural layers given by an endohedral Sn atom enclosed in a Cu12 icosahedron, which in turn is embedded in a Sn20 ...

2019
Kimberly J. Hageman
Analytical Publications
Chem Publications
College of Science
Sean M. Lyons
The Pesticide Loss via Volatilization model was developed to predict and understand pesticide volatilization rates from a planted agricultural field. The model allows the user to adjust the properties of the pesticide, various soil and plant descriptors,
Understanding Trends in Pesticide Volatilization from Agricultural Fields Using the Pesticide Loss via Volatilization Model

Understanding Trends in Pesticide Volatilization from Agricultural Fields Using the Pesticide Loss via Volatilization Model

The Pesticide Loss via Volatilization model was developed to predict and understand pesticide volatilization rates from a planted agricultural field. The model allows the user to adjust the properties of the pesticide, various soil and plant descriptors, ...

2019
Physical Publications
Alexander I Boldyrev
Chem Publications
Nikolay V. Tkachenko
College of Science
The chemical bonding of Zintl clusters is still an evolving and hot topic in the modern chemistry. In this paper we synthesized a novel [K([2.2.2]crypt)]4[In8Bi13] complex in a condensed phase.
Spherical aromaticity of all‐metal [Bi@In8Bi12]3‐/5‐ clusters

Spherical aromaticity of all‐metal [Bi@In8Bi12]3‐/5‐ clusters

The chemical bonding of Zintl clusters is still an evolving and hot topic in the modern chemistry. In this paper we synthesized a novel [K([2.2.2]crypt)]4[In8Bi13] complex in a condensed phase.

Hannah N. Taylor
Valerie M. Crowley
2019
College of Science
Chem Publications
Josie Metcalf
Biochemistry Publications
Ryan N. Jakcson
Bacteria and archaea use CRISPR-Cas adaptive immune systems to destroy complementary nucleic acids using RNAs derived from CRISPR loci.
A Type IV-A CRISPR-Cas System in Pseudomonas aeruginosa Mediates RNA-Guided Plasmid Interference In Vivo

A Type IV-A CRISPR-Cas System in Pseudomonas aeruginosa Mediates RNA-Guided Plasmid Interference In Vivo

Bacteria and archaea use CRISPR-Cas adaptive immune systems to destroy complementary nucleic acids using RNAs derived from CRISPR loci.

College of Science
Alexander I Boldyrev
2019
Chem Publications
A series of neutral triangular polycyclic aromatic hydrocarbons functionalized with various radical groups (dithiadiazolyl, verdazyl, nitronylnitroxyl, tert-butyl-nitroxyl and also (2,2,6,6-tetramethylpiperidin-1-yl)oxyl)...
Electronic structure and magnetic properties of the triangular nanographenes with radical substituents: a DFT study

Electronic structure and magnetic properties of the triangular nanographenes with radical substituents: a DFT study

A series of neutral triangular polycyclic aromatic hydrocarbons functionalized with various radical groups (dithiadiazolyl, verdazyl, nitronylnitroxyl, tert-butyl-nitroxyl and also (2,2,6,6-tetramethylpiperidin-1-yl)oxyl)...

Steve Scheiner
2019
Chem Publications
Physical Publications
College of Science
Research on σ-hole interactions that include halogen, chalcogen, pnicogen, and tetryl bonding has been accelerating in recent years. These cousins of the H-bond have many similar properties, including geometric preferences and energetics.
Coordination of anions by noncovalently bonded σ-hole ligands

Coordination of anions by noncovalently bonded σ-hole ligands

Research on σ-hole interactions that include halogen, chalcogen, pnicogen, and tetryl bonding has been accelerating in recent years. These cousins of the H-bond have many similar properties, including geometric preferences and energetics.

Chem Publications
College of Science
Steve Scheiner
2019
Physical Publications
computational study of the complexes formed by TF3OH (T=C, Si, Ge) with three nitrogen‐containing bases NCH, NH3, and imidazole (IM) is carried out at the MP2/aug‐cc‐pVTZ level.
Tuning the Competition between Hydrogen and Tetrel Bonds by a Magnesium Bond

Tuning the Competition between Hydrogen and Tetrel Bonds by a Magnesium Bond

computational study of the complexes formed by TF3OH (T=C, Si, Ge) with three nitrogen‐containing bases NCH, NH3, and imidazole (IM) is carried out at the MP2/aug‐cc‐pVTZ level.

Inorganic Publications
College of Science
Tianbiao Liu
T. Leo Liu
2019
Chem Publications
Conventional electrolytes made by mixing simple Mg2+ salts and aprotic solvents, analogous to those in Li-ion batteries, are incompatible with Mg anodes because Mg metal readily reacts with such electrolytes, producing a passivation layer that blocks Mg2+
Reversible Electrochemical Interface of Mg Metal and Conventional Electrolyte Enabled by Intermediate Adsorption

Reversible Electrochemical Interface of Mg Metal and Conventional Electrolyte Enabled by Intermediate Adsorption

Conventional electrolytes made by mixing simple Mg2+ salts and aprotic solvents, analogous to those in Li-ion batteries, are incompatible with Mg anodes because Mg metal readily reacts with such electrolytes, producing a passivation layer that blocks Mg2+...

Jared K. Olson
Katie A. Lundell
College of Science
Alexander I Boldyrev
2019
Chem Publications
Physical Publications
We report the results obtained via ab initio studies for electronic transmutation of beryllium to boron. According to the electronic transmutation concept, an element Z, by acquiring an extra electron...
Exploring the limits of electronic transmutation: Ab initio study of LinBen (n = 3–5)

Exploring the limits of electronic transmutation: Ab initio study of LinBen (n = 3–5)

We report the results obtained via ab initio studies for electronic transmutation of beryllium to boron. According to the electronic transmutation concept, an element Z, by acquiring an extra electron...

College of Science
Chem Publications
Analytical Publications
Kimberly J. Hageman
2019
Over the last 5 million years, the Earth’s climate has oscillated between warm (interglacial) and cold (glacial) states. Some particularly warm interglacial periods (i.e. ‘super-interglacials’) occurred under low atmospheric CO2 and may have featured exte
Southern Ocean temperature records and ice-sheet models demonstrate rapid Antarctic ice sheet retreat under low atmospheric CO2 during Marine Isotope Stage 31

Southern Ocean temperature records and ice-sheet models demonstrate rapid Antarctic ice sheet retreat under low atmospheric CO2 during Marine Isotope Stage 31

Over the last 5 million years, the Earth’s climate has oscillated between warm (interglacial) and cold (glacial) states. Some particularly warm interglacial periods (i.e. ‘super-interglacials’) occurred under low atmospheric CO2 and may have featured exte...

2019
Steve Scheiner
Physical Publications
Chem Publications
College of Science
Since its original inception, a great deal has been learned about the nature, properties, and applications of the H-bond. This review summarizes some of the unexpected paths that inquiry into this phenomenon has taken researchers.
The Hydrogen Bond: A Hundred Years and Counting

The Hydrogen Bond: A Hundred Years and Counting

Since its original inception, a great deal has been learned about the nature, properties, and applications of the H-bond. This review summarizes some of the unexpected paths that inquiry into this phenomenon has taken researchers.

College of Science
Biochemistry Publications
Chem Publications
2019
Lance C. Seefeldt
The dark-operative protochlorophyllide oxidoreductase (DPOR) enzyme contains two [4Fe-4S]- containing component proteins (BchL and BchNB) that assemble in an ATP-dependent fashion to coordinate electron transfer and reduction of protochlorophyllide to chl
The flexible N-terminus of BchL protects its [4Fe-4S] cluster in oxygenic environments and autoinhibits activity

The flexible N-terminus of BchL protects its [4Fe-4S] cluster in oxygenic environments and autoinhibits activity

The dark-operative protochlorophyllide oxidoreductase (DPOR) enzyme contains two [4Fe-4S]- containing component proteins (BchL and BchNB) that assemble in an ATP-dependent fashion to coordinate electron transfer and reduction of protochlorophyllide to chl...

2019
Chem Publications
Steve Scheiner
Physical Publications
College of Science
Diatomic anions CN–, NO–, and OH– are surrounded by 2, 3, and 4 ligand molecules drawn from the HF, HCl, XF, YF2, ZF3, TF4, and TrF3 set wherein X = Cl, Br, Y = S, Se, Z = P, As, T = Si, Ge, and Tr = Al, Ga.
Structures and energetics of clusters surrounding diatomic anions stabilized by hydrogen, halogen, and other noncovalent bonds

Structures and energetics of clusters surrounding diatomic anions stabilized by hydrogen, halogen, and other noncovalent bonds

Diatomic anions CN–, NO–, and OH– are surrounded by 2, 3, and 4 ligand molecules drawn from the HF, HCl, XF, YF2, ZF3, TF4, and TrF3 set wherein X = Cl, Br, Y = S, Se, Z = P, As, T = Si, Ge, and Tr = Al, Ga.

College of Science
Organic Publications
Taylor Shepherd
Yagya P. Subedi
Chem Publications
2019
Cheng-Wei T. Chang
Uddav Pandey
3- and 6-aminosugars are common motifs in bioactive compounds playing pivotal roles in the bioactivity of the core molecules to which they are attached. However, de novo synthesis of 3- and 6-aminosugars and their corresponding glycosyl donors can be time
An Alternative and Facile Synthetic Approach for the Precursors of 3- and 6-Aminosugar Donors and Study of One-pot Glycosyltrasferation

An Alternative and Facile Synthetic Approach for the Precursors of 3- and 6-Aminosugar Donors and Study of One-pot Glycosyltrasferation

3- and 6-aminosugars are common motifs in bioactive compounds playing pivotal roles in the bioactivity of the core molecules to which they are attached. However, de novo synthesis of 3- and 6-aminosugars and their corresponding glycosyl donors can be time...

2019
Bo Hu
Maowei Hu
Biochemistry Publications
Chem Publications
Inorganic Publications
College of Science
Artavazd Badalyan
Lance C. Seefeldt
T. Leo Liu
Zhi-Yong Yang
Jian Luo
Nitrogenase catalyzes the reduction of N2 to NH3, supporting all biological nitrogen fixation. Electron donors to this enzyme are ferredoxin or flavodoxin (in vivo) and sodium dithionite (in vitro).
An Efficient Viologen-Based Electron Donor to Nitrogenase

An Efficient Viologen-Based Electron Donor to Nitrogenase

Nitrogenase catalyzes the reduction of N2 to NH3, supporting all biological nitrogen fixation. Electron donors to this enzyme are ferredoxin or flavodoxin (in vivo) and sodium dithionite (in vitro).

College of Science
Alexander I Boldyrev
Nikolay V. Tkachenko
Physical Publications
Chem Publications
2019
Since the discovery of graphene, 2D materials have captured the minds of scientists because of their attractive and unique electronic properties. In particular, magnetic 2D materials have become a subject of extensive discussions today.
Computational Prediction of the Low-Temperature Ferromagnetic Semiconducting 2D SiN Monolayer

Computational Prediction of the Low-Temperature Ferromagnetic Semiconducting 2D SiN Monolayer

Since the discovery of graphene, 2D materials have captured the minds of scientists because of their attractive and unique electronic properties. In particular, magnetic 2D materials have become a subject of extensive discussions today.

Kimberly J. Hageman
College of Science
Chem Publications
Analytical Publications
2019
A field study was conducted to further our understanding about the fate and transport of the organophosphate insecticide, chlorpyrifos, and its degradation product, chlorpyrifos oxon.
Fate of the organophosphate insecticide, chlorpyrifos, in leaves, soil, and air following application

Fate of the organophosphate insecticide, chlorpyrifos, in leaves, soil, and air following application

A field study was conducted to further our understanding about the fate and transport of the organophosphate insecticide, chlorpyrifos, and its degradation product, chlorpyrifos oxon.

College of Science
Joan M. Hevel
Biochemistry Publications
2019
Chem Publications
Protein arginine methylation is a widespread eukaryotic posttranslational modification that occurs to both histone and non-histone proteins. The S-adenosyl-L-methionine (AdoMet or SAM)-dependent modification is catalyzed by the protein arginine methyltran
Rapid and direct measurement of methyltransferase activity in about 30 min

Rapid and direct measurement of methyltransferase activity in about 30 min

Protein arginine methylation is a widespread eukaryotic posttranslational modification that occurs to both histone and non-histone proteins. The S-adenosyl-L-methionine (AdoMet or SAM)-dependent modification is catalyzed by the protein arginine methyltran...

Lance C. Seefeldt
Chem Publications
2019
Zhi-Yong Yang
College of Science
Biochemistry Publications
Nitrogenase enzymes are the only biological catalysts able to convert N2 to NH3. Molybdenum-dependent nitrogenase consists of two proteins and three metallocofactors that sequentially shuttle eight electrons between three distinct metallocofactors during
Establishing a Thermodynamic Landscape for the Active Site of Mo-Dependent Nitrogenase

Establishing a Thermodynamic Landscape for the Active Site of Mo-Dependent Nitrogenase

Nitrogenase enzymes are the only biological catalysts able to convert N2 to NH3. Molybdenum-dependent nitrogenase consists of two proteins and three metallocofactors that sequentially shuttle eight electrons between three distinct metallocofactors during ...

College of Science
2019
Casey R. Simons
Lisa M. Berreau
Inorganic Publications
Tatiana Soboleva
Chem Publications
Carbon monoxide (CO) is a gasotransmitter produced in humans. An essential unanswered question in the design of carbon monoxide releasing molecules (CORMs) is whether the delivery molecule should be localized extra- or intracellularly to produce desired b
Extracellular vs Instracellular Delivery of CO: Does It Matter for a Stable, Diffusible Gasotransmitter?

Extracellular vs Instracellular Delivery of CO: Does It Matter for a Stable, Diffusible Gasotransmitter?

Carbon monoxide (CO) is a gasotransmitter produced in humans. An essential unanswered question in the design of carbon monoxide releasing molecules (CORMs) is whether the delivery molecule should be localized extra- or intracellularly to produce desired b...

Gang-Hua Deng
Xia Li
Yi Rao
Physical Publications
College of Science
Analytical Publications
2019
Chem Publications
Yuqin Qian
Singlet fission is known to improve solar energy utilization by circumventing the Shockley-Queisser limit. The two essential steps of singlet fission are the formation of a correlated triplet pair and its subsequent quantum decoherence.
Anisotropic Singlet Fission in Single Crystalline Hexacene

Anisotropic Singlet Fission in Single Crystalline Hexacene

Singlet fission is known to improve solar energy utilization by circumventing the Shockley-Queisser limit. The two essential steps of singlet fission are the formation of a correlated triplet pair and its subsequent quantum decoherence.

Lance C. Seefeldt
College of Science
2019
Biochemistry Publications
Chem Publications
Nitrogenase is activated for N2 reduction through the accumulation of four reducing equivalents at the active-site FeMo-cofactor (FeMo-co: Fe7S9MoC; homocitrate) to form the key Janus...
Time-Resolved EPR Study of H2 Reductive Elimination from the Photoexcited Nitrogenase Janus E4(4H) Intermediate

Time-Resolved EPR Study of H2 Reductive Elimination from the Photoexcited Nitrogenase Janus E4(4H) Intermediate

Nitrogenase is activated for N2 reduction through the accumulation of four reducing equivalents at the active-site FeMo-cofactor (FeMo-co: Fe7S9MoC; homocitrate) to form the key Janus...

College of Science
2019
Steve Scheiner
Physical Publications
Chem Publications
This recommendation proposes a definition for the term “chalcogen bond”; it is recommended the term is used to designate the specific subset of inter- and intramolecular interactions formed by chalcogen atoms wherein the Group 16 element is the electrophi
Definition of the chalcogen bond

Definition of the chalcogen bond

This recommendation proposes a definition for the term “chalcogen bond”; it is recommended the term is used to designate the specific subset of inter- and intramolecular interactions formed by chalcogen atoms wherein the Group 16 element is the electrophi...

2019
Inorganic Publications
Li
Chem Publications
Gang Li
College of Science
Enamines and enol ethers are versatile synthons for chemical synthesis. While several methods have been developed to access such molecules, prefunctionalized starting materials are usually required and direct desaturation methods remain rare.
Manganese Catalyzed Desaturation of N-acyl Amines and Ethers

Manganese Catalyzed Desaturation of N-acyl Amines and Ethers

Enamines and enol ethers are versatile synthons for chemical synthesis. While several methods have been developed to access such molecules, prefunctionalized starting materials are usually required and direct desaturation methods remain rare.

College of Science
Chem Publications
Physical Publications
Steve Scheiner
2019
Various types of σ-hole bond complexes were formed with FX, HFY, H2FZ, and H3FT (X = Cl, Br, I; Y = S, Se, Te; Z = P, As, Sb; T = Si, Ge, Sn) as Lewis acid. In order to examine their interactions with a protein, N-methylacetamide (NMA), a model of the pep
Theoretical Studies of IR and NMR Spectral Changes Induced by Sigma-Hole Hydrogen, Halogen, Chalcogen, Pnicogen, and Tetrel Bonds in a Model Protein Environment

Theoretical Studies of IR and NMR Spectral Changes Induced by Sigma-Hole Hydrogen, Halogen, Chalcogen, Pnicogen, and Tetrel Bonds in a Model Protein Environment

Various types of σ-hole bond complexes were formed with FX, HFY, H2FZ, and H3FT (X = Cl, Br, I; Y = S, Se, Te; Z = P, As, Sb; T = Si, Ge, Sn) as Lewis acid. In order to examine their interactions with a protein, N-methylacetamide (NMA), a model of the pep...

Physical Publications
Chem Publications
Steve Scheiner
College of Science
2019
The ability of two NH3 ligands to engage in simultaneous chalcogen bonds to a hypervalent YF4 molecule, with Y = S, Se, Te, Po, is assessed via quantum calculations. The complex can take on one of two different geometries.
Chalcogen bonding of two ligands to hypervalent YF4 (Y = S, Se, Te, Po)

Chalcogen bonding of two ligands to hypervalent YF4 (Y = S, Se, Te, Po)

The ability of two NH3 ligands to engage in simultaneous chalcogen bonds to a hypervalent YF4 molecule, with Y = S, Se, Te, Po, is assessed via quantum calculations. The complex can take on one of two different geometries.

Ming-Jing He
Kimberly J. Hageman
College of Science
2019
Analytical Publications
Environmental Publications
Chem Publications
Phthalate esters (PAEs) have been shown to be ubiquitous in abiotic and biotic environmental compartments; however, information about bioaccumulation behavior and human exposure, both via environmental exposure and the diet, are limited.
Phthalate esters in biota, air and water in an agricultural area of western China, with emphasis on bioaccumulation and human exposure

Phthalate esters in biota, air and water in an agricultural area of western China, with emphasis on bioaccumulation and human exposure

Phthalate esters (PAEs) have been shown to be ubiquitous in abiotic and biotic environmental compartments; however, information about bioaccumulation behavior and human exposure, both via environmental exposure and the diet, are limited.

Chem Publications
College of Science
Inorganic Publications
2019
Casey R. Simons
This report describes the implementation of a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) dye into the ligand framework of a Rh-based catalyst.
Redox switchable catalysis utilizing a fluorescent dye

Redox switchable catalysis utilizing a fluorescent dye

This report describes the implementation of a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) dye into the ligand framework of a Rh-based catalyst.

Lance C. Seefeldt
2019
Chem Publications
College of Science
Biochemistry
Mo nitrogenase (N2ase) utilizes a two-component protein system, the catalytic MoFe and its electron-transfer partner FeP, to reduce atmospheric dinitrogen (N2) to ammonia (NH3).
Spectroscopic Description of the E1 State of Mo Nitrogenase Based on Mo and Fe X-ray Absorption and Mossbauer Studies

Spectroscopic Description of the E1 State of Mo Nitrogenase Based on Mo and Fe X-ray Absorption and Mossbauer Studies

Mo nitrogenase (N2ase) utilizes a two-component protein system, the catalytic MoFe and its electron-transfer partner FeP, to reduce atmospheric dinitrogen (N2) to ammonia (NH3).

Organic Publications
Chem Publications
Yagya P. Subedi
College of Science
Madher N. Alfindee
Cheng-Wei T. Chang
Uddav Pandey
2019
Amphiphilic kanamycins bearing hydrophobic modifications at the 6″ position have attracted interest due to remarkable antibacterial-to-antifungal switches in bioactivity.
Scalable and cost-effective tosylation-mediated synthesis of antifungal and fungal diagnostic 6"-Modified amphiphilic kanamycins

Scalable and cost-effective tosylation-mediated synthesis of antifungal and fungal diagnostic 6"-Modified amphiphilic kanamycins

Amphiphilic kanamycins bearing hydrophobic modifications at the 6″ position have attracted interest due to remarkable antibacterial-to-antifungal switches in bioactivity.

2019
Physical Publications
College of Science
Chem Publications
Nikita Fedik
Alexander I Boldyrev
We report a Na:- -->!B dative bond in the NaBH3- cluster, which was designed on the principle of minimum energy rupture, prepared by laser vaporization, and characterized by a synergy of anion photoelectron spectroscopy and electronic structure calculatio
Realization of Lewis Basic Sodium Anion in the NaBH3- Cluster

Realization of Lewis Basic Sodium Anion in the NaBH3- Cluster

We report a Na:- -->!B dative bond in the NaBH3- cluster, which was designed on the principle of minimum energy rupture, prepared by laser vaporization, and characterized by a synergy of anion photoelectron spectroscopy and electronic structure calculatio...

2019
Chem Publications
College of Science
Alexander I Boldyrev
Nikita Fedik
Nikolay V. Tkachenko
Physical Publications
Among the diversity of new materials, two-dimensional crystal structures have been attracting significant attention from the broad scientific community due to their promising applications in nanoscience.
Superoctahedral two-dimensional metallic boron with peculiar magnetic properties

Superoctahedral two-dimensional metallic boron with peculiar magnetic properties

Among the diversity of new materials, two-dimensional crystal structures have been attracting significant attention from the broad scientific community due to their promising applications in nanoscience.

Physical Publications
2019
Chem Publications
Steve Scheiner
College of Science
Tapas Kar
The response of boron nitride nanosheets (BNNSs), with the chemical composition of B25N25H20, serving as an adsorbent of toxic hydrogen cyanide (HCN) is explored by using density functional theory (M06-2X variant of DFT).
Theoretical insight into a feasible strategy of capturing, storing and releasing toxic HCN at the surface of doped BN-sheets by charge modulation

Theoretical insight into a feasible strategy of capturing, storing and releasing toxic HCN at the surface of doped BN-sheets by charge modulation

The response of boron nitride nanosheets (BNNSs), with the chemical composition of B25N25H20, serving as an adsorbent of toxic hydrogen cyanide (HCN) is explored by using density functional theory (M06-2X variant of DFT).

College of Science
Scott A. Ensign
Mathangi Soundararajan
Lance C. Seefeldt
Biochemistry Publications
2019
Chem Publications
A promising approach for the synthesis of high value reduced compounds is to couple bacteria to the cathode of an electrochemical cell, with delivery of electrons from the electrode driving reductive biosynthesis in the bacteria.
Phototrophic N2 and CO2 Fixation Using a Rhodopseudomonas palustris-H2 Mediated Electrochemical System With Infrared Photons

Phototrophic N2 and CO2 Fixation Using a Rhodopseudomonas palustris-H2 Mediated Electrochemical System With Infrared Photons

A promising approach for the synthesis of high value reduced compounds is to couple bacteria to the cathode of an electrochemical cell, with delivery of electrons from the electrode driving reductive biosynthesis in the bacteria.

Tianbiao Liu
Inorganic Publications
Maowei Hu
2019
Jian Luo
Bo Hu
College of Science
Chem Publications
Redox flow batteries (RFBs) are regarded a promising technology for large-scale electricity energy storage to realize efficient utilization of intermittent renewable energy.
Status and Prospects of Organic Redox Flow Batteries toward Sustainable Energy Storage

Status and Prospects of Organic Redox Flow Batteries toward Sustainable Energy Storage

Redox flow batteries (RFBs) are regarded a promising technology for large-scale electricity energy storage to realize efficient utilization of intermittent renewable energy.

T. Leo Liu
College of Science
Kevin V. Nielson
2019
Tianbiao Liu
Chem Publications
Liping Zhang
Inorganic Publications
Metal organic frameworks (MOFs) of the type NBu4M(DHBQ)1.5 (M = Ni2+, Fe2+, and Co2+; DHBQ = 2,5- dihydroxy-1,4-benzoquinone) were prepared with improved yield up to 100% via a simple benchtop aqueous addition reaction.
A Strategic High Yield Synthesis of 2,5-Dihydroxy-1,4-benoquinone Based MOFs

A Strategic High Yield Synthesis of 2,5-Dihydroxy-1,4-benoquinone Based MOFs

Metal organic frameworks (MOFs) of the type NBu4M(DHBQ)1.5 (M = Ni2+, Fe2+, and Co2+; DHBQ = 2,5- dihydroxy-1,4-benzoquinone) were prepared with improved yield up to 100% via a simple benchtop aqueous addition reaction.

Organic Publications
2019
Chem Publications
Casey R. Simons
College of Science
The objective of this work was to identify the effects that milk phospholipids (PL) have on crystallization of anhydrous milk fat (AMF). Three mixtures were prepared by adding 0%, 0.01%, and 0.1% PL to AMF.
Retardation of Crystallization through the Addition of Dairy Phospholipids

Retardation of Crystallization through the Addition of Dairy Phospholipids

The objective of this work was to identify the effects that milk phospholipids (PL) have on crystallization of anhydrous milk fat (AMF). Three mixtures were prepared by adding 0%, 0.01%, and 0.1% PL to AMF.

College of Science
Inorganic Publications
Tianbiao Liu
T. Leo Liu
Bo Hu
2019
Jian Luo
Chem Publications
Maowei Hu
Redox-active anthraquinone molecules represent promising anolyte materials in aqueous organic redox flow batteries (AORFBs).
A pH-Neutral, Metal-Free Aqueous Organic Redox Flow Battery Employing an Ammonium Anthrquinone Anolyte

A pH-Neutral, Metal-Free Aqueous Organic Redox Flow Battery Employing an Ammonium Anthrquinone Anolyte

Redox-active anthraquinone molecules represent promising anolyte materials in aqueous organic redox flow batteries (AORFBs).

College of Science
Qianshun Wei
Yuqin Qian
Physical Publications
2019
Jian Han
Chem Publications
Yi Rao
Analytical Publications
Gang-Hua Deng
Singlet fission has the great potential to overcome the Shockley–Queisser thermodynamic limit and thus promotes solar power conversion efficiency.
Vibronic fingerprint of singlet fission in hexacene

Vibronic fingerprint of singlet fission in hexacene

Singlet fission has the great potential to overcome the Shockley–Queisser thermodynamic limit and thus promotes solar power conversion efficiency.

2019
Steve Scheiner
Physical Publications
College of Science
Chem Publications
Jia Lu
Complexes were formed pairing FX, FHY, FH2Z, and FH3T (X = Cl, Br, I; Y = S, Se, Te; Z = P, As, Sb; T = Si, Ge, Sn) with NH3 in order to form an A⋯N noncovalent bond, where A refers to the central atom.
Effects of Halogen, Chalcogen, Pnicogen, and Tetrel Bonds on IR and NMR Spectra

Effects of Halogen, Chalcogen, Pnicogen, and Tetrel Bonds on IR and NMR Spectra

Complexes were formed pairing FX, FHY, FH2Z, and FH3T (X = Cl, Br, I; Y = S, Se, Te; Z = P, As, Sb; T = Si, Ge, Sn) with NH3 in order to form an A⋯N noncovalent bond, where A refers to the central atom.

College of Science
Steve Scheiner
Chem Publications
Physical Publications
2019
Complexes were formed by pairing ZCl3 (Z = P, As, or Sb) with C2R4 (R = H, F, or CN). The first interaction present is a pnicogen bond between the Z atom and the C═C π-bond.
Violation of Electrostatic Rules: Shifting the Balance between Pnicogen Bonds and Lone Pair−π Interactions Tuned by Substituents

Violation of Electrostatic Rules: Shifting the Balance between Pnicogen Bonds and Lone Pair−π Interactions Tuned by Substituents

Complexes were formed by pairing ZCl3 (Z = P, As, or Sb) with C2R4 (R = H, F, or CN). The first interaction present is a pnicogen bond between the Z atom and the C═C π-bond.

Environmental Publications
Analytical Publications
Chem Publications
College of Science
2019
Kimberly J. Hageman
New Zealand uses more than a ton of pesticides each year; many of these are mobile, relatively persistent, and can make their way into waterways.
Current-use pesticides in New Zealand streams: Comparing results from grab samples and three types of passive samplers

Current-use pesticides in New Zealand streams: Comparing results from grab samples and three types of passive samplers

New Zealand uses more than a ton of pesticides each year; many of these are mobile, relatively persistent, and can make their way into waterways.

College of Science
Yuqin Qian
2019
Yi Rao
Physical Publications
Analytical Publications
Chem Publications
Among the world’s most deadly toxins are a class of organophosphates that are used as chemical warfare agents (CWAs).
Fabrication of Anisotropic Silver Nanoplatelets on the Surface of TiO2 Fibers for Enhanced Photocatalysis of a Chemical Warfare Agent Simulant, Methyl Paraoxon

Fabrication of Anisotropic Silver Nanoplatelets on the Surface of TiO2 Fibers for Enhanced Photocatalysis of a Chemical Warfare Agent Simulant, Methyl Paraoxon

Among the world’s most deadly toxins are a class of organophosphates that are used as chemical warfare agents (CWAs).

Chem Publications
2019
Lance C. Seefeldt
Biochemistry Publications
College of Science
We have shown that the key state in N2 reduction to two NH3 molecules by the enzyme nitrogenase is E4(4H), the “Janus” intermediate, which has accumulated four [e−/H+] and is poised to undergo reductive elimination of H2 coupled to N2 binding and activati
High-Resolution ENDOR Spectroscopy Combined with Quantum Chemical Calculations Reveals the Structure of Nitrogenase Janus

High-Resolution ENDOR Spectroscopy Combined with Quantum Chemical Calculations Reveals the Structure of Nitrogenase Janus

We have shown that the key state in N2 reduction to two NH3 molecules by the enzyme nitrogenase is E4(4H), the “Janus” intermediate, which has accumulated four [e−/H+] and is poised to undergo reductive elimination of H2 coupled to N2 binding and activati...

2019
Chem Publications
Tianbiao Liu
Bo Hu
T. Leo Liu
Wenda Wu
Inorganic Publications
College of Science
Aqueous polysulfide/iodide redox flow batteries are attractive for scalable energy storage due to their high energy density and low cost.
Highly active nanostructured CoS2/CoS heterojunction electrocatalysts for aqueous polysulfide/iodide redox flow batteries

Highly active nanostructured CoS2/CoS heterojunction electrocatalysts for aqueous polysulfide/iodide redox flow batteries

Aqueous polysulfide/iodide redox flow batteries are attractive for scalable energy storage due to their high energy density and low cost.

Chem Publications
2019
Joan M. Hevel
College of Science
Biochemistry Publications
Creating designer molecules using a combination of select domains from polyketide synthases and/ or nonribosomal peptide synthetases (NRPS) continues to be a synthetic goal.
Modified substrate specificity of a methyltransferase domain by protein insertion into an adenylation domain of the bassianolide synthetase

Modified substrate specificity of a methyltransferase domain by protein insertion into an adenylation domain of the bassianolide synthetase

Creating designer molecules using a combination of select domains from polyketide synthases and/ or nonribosomal peptide synthetases (NRPS) continues to be a synthetic goal.

Jia Lu
College of Science
Steve Scheiner
Chem Publications
Physical Publications
2019
The transfer of the halogen atom X within (A..X..A)+ systems was calculated for A=NH3, OH2, and CH3, and where X=Cl, Br, and I. These potentials are similar to those computed for equivalent proton transfers.
Comparison of halogen with proton transfer. Symmetric and asymmetric systems

Comparison of halogen with proton transfer. Symmetric and asymmetric systems

The transfer of the halogen atom X within (A..X..A)+ systems was calculated for A=NH3, OH2, and CH3, and where X=Cl, Br, and I. These potentials are similar to those computed for equivalent proton transfers.

Zhi-Yong Yang
2019
Derek F. Harris
Hayden Kallas
Lance C. Seefeldt
College of Science
Biochemistry Publications
Chem Publications
Three genetically distinct, but structurally similar, isozymes of nitrogenase catalyze biological N2 reduction to 2NH3: Mo-, V-, and Fe-nitrogenase, named respectively for the metal...
Mo-, V-, and Fe-Nitrogenases Use a Universal Eight-Electron Reductive-Elimination Mechanism To Achieve N2 Reduction

Mo-, V-, and Fe-Nitrogenases Use a Universal Eight-Electron Reductive-Elimination Mechanism To Achieve N2 Reduction

Three genetically distinct, but structurally similar, isozymes of nitrogenase catalyze biological N2 reduction to 2NH3: Mo-, V-, and Fe-nitrogenase, named respectively for the metal...

Chem Publications
Steve Scheiner
2019
Physical Publications
College of Science
The interaction between glycine and F2CO/F2SiO occurs through the formation of a π-tetrel bond between the C/Si atom and a carboxyl O atom.
The ability of a tetrel bond to transition a neutral amino acid into a zwitterion

The ability of a tetrel bond to transition a neutral amino acid into a zwitterion

The interaction between glycine and F2CO/F2SiO occurs through the formation of a π-tetrel bond between the C/Si atom and a carboxyl O atom.

Gang-Hua Deng
Physical Publications
Yi Rao
Yuqin Qian
Jordan Lapp
College of Science
Chem Publications
Analytical Publications
2019
The growth of aerosol particles is intimately related to chemical reactions in the gas phase and particle phase and at gas−aerosol particle interfaces.
Interfaces of Gas-Aerosol Particles: Relative Humidity and Salt Concentration Effects

Interfaces of Gas-Aerosol Particles: Relative Humidity and Salt Concentration Effects

The growth of aerosol particles is intimately related to chemical reactions in the gas phase and particle phase and at gas−aerosol particle interfaces.

Chem Publications
Keith J. Olsen
Biochemistry Publications
College of Science
2019
Valerie M. Crowley
Ryan N. Jackson
Hannah N. Taylor
Prokaryotic CRISPR-Cas adaptive immune systems rely on small non-coding RNAs derived from CRISPR loci to recognize and destroy complementary nucleic acids.
Structural basis of Type IV CRISPR RNA biogenesis by a Cas6 encoribonuclease

Structural basis of Type IV CRISPR RNA biogenesis by a Cas6 encoribonuclease

Prokaryotic CRISPR-Cas adaptive immune systems rely on small non-coding RNAs derived from CRISPR loci to recognize and destroy complementary nucleic acids.

2019
College of Science
Kimberly J. Hageman
Chem Publications
Environmental Publications
Analytical Publications
Environmental challenges persist across the world, including the Australasian region of Oceania, where biodiversity hotspots and unique ecosystems such as the Great Barrier Reef are common.
Towards Sustainable Environmental Quality: Priority Research Questions for the Australasian Region of Oceania

Towards Sustainable Environmental Quality: Priority Research Questions for the Australasian Region of Oceania

Environmental challenges persist across the world, including the Australasian region of Oceania, where biodiversity hotspots and unique ecosystems such as the Great Barrier Reef are common.

Fuzhan Song
Physical Publications
College of Science
Yi Rao
Analytical Publications
Yujie Sun
2019
Chem Publications
Hydrogen (H2) electrochemistry primarily consists of two reactions: hydrogen evolution reaction in water for H2 production (HER) and hydrogen oxidation reaction in hydrogen fuel cells for H2 utilization (HOR).
Interfacial Sites between Cobalt Nitride an Cobalt Act as Bifunctional Catalysts for Hydrogen Electrochemistry

Interfacial Sites between Cobalt Nitride an Cobalt Act as Bifunctional Catalysts for Hydrogen Electrochemistry

Hydrogen (H2) electrochemistry primarily consists of two reactions: hydrogen evolution reaction in water for H2 production (HER) and hydrogen oxidation reaction in hydrogen fuel cells for H2 utilization (HOR).

Chem Publications
Nikolay V. Tkachenko
Physical Publications
College of Science
2019
Alexander I Boldyrev
Electronic properties of series of alkali metals complexes with crown ethers and cryptands were studied via DFT hybrid functionals.
Record Low Ionization Potentials of Alkali Metal Complexes with Crown Ethers and Cryptands

Record Low Ionization Potentials of Alkali Metal Complexes with Crown Ethers and Cryptands

Electronic properties of series of alkali metals complexes with crown ethers and cryptands were studied via DFT hybrid functionals.

Liping Zhang
2019
Chem Publications
Inorganic Publications
Tianbiao Liu
Physical Publications
College of Science
Kevin V. Nielson
Steve Scheiner
Yujing Bi
Jared B. Moss
DFT calculations were conducted to provide unprecedented thermodynamic insights on tetrahydrofuran (THF) solvation, isomerization, and complexation of possible Mg􀀀...
Computational Insights into Mg-Cl Complex Electrolytes for Rechargeable Magnesium Batteries

Computational Insights into Mg-Cl Complex Electrolytes for Rechargeable Magnesium Batteries

DFT calculations were conducted to provide unprecedented thermodynamic insights on tetrahydrofuran (THF) solvation, isomerization, and complexation of possible Mg􀀀...

2019
Physical Publications
College of Science
Chem Publications
Steve Scheiner
The author looks back at developments over the last few decades concerning the H–bond.
Forty years of progress in the study of the hydrogen bond

Forty years of progress in the study of the hydrogen bond

The author looks back at developments over the last few decades concerning the H–bond.

Kimberly J. Hageman
Chem Publications
Analytical Publications
2019
Sean M. Lyons
Environmental Publications
Robert E. Alumbaugh
College of Science
Neonicotinoid insecticides have been shown to have high chronic toxicity relative to acute toxicity, and therefore short‐term toxicity tests ≤96 h in duration may underestimate their environmental risks.
Chronic Toxicities of Neonicotinoids to Nymphs of the Common New Zealand Mayfly Deleatidium spp.

Chronic Toxicities of Neonicotinoids to Nymphs of the Common New Zealand Mayfly Deleatidium spp.

Neonicotinoid insecticides have been shown to have high chronic toxicity relative to acute toxicity, and therefore short‐term toxicity tests ≤96 h in duration may underestimate their environmental risks.

Hannah J. Demler
Abram R. Bernard
2019
Sean J. Johnson
Yalemi Morales
Nicholas E. Dickenson
Biochemistry Publications
Chem Publications
Heather B. Case
College of Science
Like many Gram-negative pathogens, Shigella rely on a type three secretion system (T3SS) for injection of effector proteins directly into eukaryotic host cells to initiate and sustain infection.
Interfacial amino acide support Spa47 oligomerization and shigella type three secretion system activation

Interfacial amino acide support Spa47 oligomerization and shigella type three secretion system activation

Like many Gram-negative pathogens, Shigella rely on a type three secretion system (T3SS) for injection of effector proteins directly into eukaryotic host cells to initiate and sustain infection.

2019
College of Science
Chem Publications
Physical Publications
Steve Scheiner
Quantum chemical calculations are applied to complexes of 6- OX-fulvene (X=H, Cl, Br, I) with ZH3/H2Y (Z=N, P, As, Sb; Y=O, S, Se, Te) to study the competition between the hydrogen bond and the halogen bond.
Comparison between Hydrogen and Halogen Bonds in Complexes of 6-OX-Fulvene with Pnicogen and Chalcogen Electron Donors

Comparison between Hydrogen and Halogen Bonds in Complexes of 6-OX-Fulvene with Pnicogen and Chalcogen Electron Donors

Quantum chemical calculations are applied to complexes of 6- OX-fulvene (X=H, Cl, Br, I) with ZH3/H2Y (Z=N, P, As, Sb; Y=O, S, Se, Te) to study the competition between the hydrogen bond and the halogen bond.

College of Science
Alexander I Boldyrev
2019
Physical Publications
Chem Publications
Because of their interesting structures and bonding and potentials as motifs for new nanomaterials, size-selected boron clusters have received tremendous interest in recent years.
Probing the structures and bonding of size-selected boron and doped-boron clusters

Probing the structures and bonding of size-selected boron and doped-boron clusters

Because of their interesting structures and bonding and potentials as motifs for new nanomaterials, size-selected boron clusters have received tremendous interest in recent years.

Chem Publications
2019
Yagya P. Subedi
Organic Publications
College of Science
Madher N. Alfindee
Cheng-Wei T. Chang
Amphiphilic kanamycins derived from the classic antibiotic kanamycin have attracted interest due to their novel bioactivities beyond inhibition of bacteria.
Antifungal Activities of 4",6"-Disubstituted Amphiphilic Kanamycins

Antifungal Activities of 4",6"-Disubstituted Amphiphilic Kanamycins

Amphiphilic kanamycins derived from the classic antibiotic kanamycin have attracted interest due to their novel bioactivities beyond inhibition of bacteria.

2019
Alexander I Boldyrev
Chem Publications
Nikita Fedik
Nikolay V. Tkachenko
Physical Publications
Ivan A. Popov
College of Science
The tri-anion displays perfect Th symmetry, the first completely inorganic molecule to do so, and contains eight equivalent In3+ centers in a cube.
Structure and Bonding in [Sb@In8Sb12]3- and [Sb@In8Sb12]5-

Structure and Bonding in [Sb@In8Sb12]3- and [Sb@In8Sb12]5-

The tri-anion displays perfect Th symmetry, the first completely inorganic molecule to do so, and contains eight equivalent In3+ centers in a cube.

Steve Scheiner
College of Science
Physical Publications
2019
Chem Publications
When bound to a pair of F atoms and a phenyl ring, a pyramidal pnicogen (Z) atom can form a pnicogen bond wherein an NH3 base lies opposite one F atom.
On the ability of pnicogen atoms to engage in both σ and π-hole complexes. Heterodimers of ZF2C6H5 (Z = P, As, Sb, Bi) and NH3

On the ability of pnicogen atoms to engage in both σ and π-hole complexes. Heterodimers of ZF2C6H5 (Z = P, As, Sb, Bi) and NH3

When bound to a pair of F atoms and a phenyl ring, a pyramidal pnicogen (Z) atom can form a pnicogen bond wherein an NH3 base lies opposite one F atom.

College of Science
2019
Steve Scheiner
Chem Publications
Physical Publications
Four H-binding HCl and HF molecules position themselves at the vertices of a tetrahedron when surrounding a central Cl−. Halogen bonding...
Structures of clusters surrounding ions stabilized by hydrogen, halogen, chalcogen, and pnicogen bonds

Structures of clusters surrounding ions stabilized by hydrogen, halogen, chalcogen, and pnicogen bonds

Four H-binding HCl and HF molecules position themselves at the vertices of a tetrahedron when surrounding a central Cl−. Halogen bonding...

Cheng-Wei T. Chang
Chem Publications
2019
Organic Publications
College of Science
Nature has long provided us with molecules for therapeutic applications limited only by the imagination and creativity of mankind.
Natural Bioactive Compounds

Natural Bioactive Compounds

Nature has long provided us with molecules for therapeutic applications limited only by the imagination and creativity of mankind.

Physical Publications
2019
College of Science
Chem Publications
Steve Scheiner
One of several tetrel (T) atoms was covalently attached to three F atoms and a substituted phenyl ring.
Influence of monomer deformation on the competition between two types of r-holes in tetrel bonds

Influence of monomer deformation on the competition between two types of r-holes in tetrel bonds

One of several tetrel (T) atoms was covalently attached to three F atoms and a substituted phenyl ring.

Joan M. Hevel
Biochemistry Publications
2019
College of Science
Chem Publications
Protein arginine methyltransferase 7 (PRMT7) catalyzes the formation of monomethylarginine (MMA) but is incapable of performing a dimethylation.
Examining Product Specificity in Protein Arginine Methyltransferase 7 (PRMT7) Using Quantum and Molecular Mechanical Simulations

Examining Product Specificity in Protein Arginine Methyltransferase 7 (PRMT7) Using Quantum and Molecular Mechanical Simulations

Protein arginine methyltransferase 7 (PRMT7) catalyzes the formation of monomethylarginine (MMA) but is incapable of performing a dimethylation.

Chem Publications
2019
College of Science
Physical Publications
Steve Scheiner
(MY)6 clusters, with M = Zn and Cd and Y = O, S, Se, form double-layer drum-like structures containing M–Y covalent bonds.
Interactions of (MY)6 (M = Zn, Cd; Y = O, S, Se) quantum dots with N-bases

Interactions of (MY)6 (M = Zn, Cd; Y = O, S, Se) quantum dots with N-bases

(MY)6 clusters, with M = Zn and Cd and Y = O, S, Se, form double-layer drum-like structures containing M–Y covalent bonds.

Chem Publications
Physical Publications
Nikolay V. Tkachenko
Alexander I Boldyrev
2019
College of Science
Nonagermanide clusters are widely used in inorganic synthesis and are actively studied by experimentalists and theoreticians.
Multiple local o-aromaticity of nonagermanide clusters

Multiple local o-aromaticity of nonagermanide clusters

Nonagermanide clusters are widely used in inorganic synthesis and are actively studied by experimentalists and theoreticians.

Chem Publications
College of Science
2019
Alexander I Boldyrev
Maksim Kulichenko
Physical Publications
In a high-resolution photoelectron imaging and theoretical study of the IrB3 @ cluster, two isomers were observed experimentally with electron affinities (EAs) of 1.3147(8) and 1.937(4) eV.
High-Resolution Photoelectron Imaging of IrB3-: Observation of a pi-Aromatic B3+ Ring Coordinated to a Transition Metal

High-Resolution Photoelectron Imaging of IrB3-: Observation of a pi-Aromatic B3+ Ring Coordinated to a Transition Metal

In a high-resolution photoelectron imaging and theoretical study of the IrB3 @ cluster, two isomers were observed experimentally with electron affinities (EAs) of 1.3147(8) and 1.937(4) eV.

College of Science
Nikolay V. Tkachenko
2019
Chem Publications
Physical Publications
Alexander I Boldyrev
A novel approach to chemical bond analysis for excited states has been developed. Using an extended adaptive natural density partitioning method...
Chemical bonding analysis of excited states using the adaptive natural density partitioning method

Chemical bonding analysis of excited states using the adaptive natural density partitioning method

A novel approach to chemical bond analysis for excited states has been developed. Using an extended adaptive natural density partitioning method...

2019
Maksim Kulichenko
College of Science
Alexander I Boldyrev
Chem Publications
Nikita Fedik
Physical Publications
Investigations of inorganic anion SO4 2− interactions with water are crucial for understanding the chemistry of its aqueous solutions.
Hydrated Sulfate Clusters SO4^2-(H2O)n (n = 1-40): Charge Distribution Through Solvation Shells and Stabilization

Hydrated Sulfate Clusters SO4^2-(H2O)n (n = 1-40): Charge Distribution Through Solvation Shells and Stabilization

Investigations of inorganic anion SO4 2− interactions with water are crucial for understanding the chemistry of its aqueous solutions.

Physical Publications
College of Science
2019
Chem Publications
Steve Scheiner
A number of halogen (X) atoms were covalently attached to a metal (M) and the ability of the X atom to act as electron acceptor in a halogen bond to nucleophile NCH was assessed.
On the capability of metal-halogen groups to participate in halogen bonds

On the capability of metal-halogen groups to participate in halogen bonds

A number of halogen (X) atoms were covalently attached to a metal (M) and the ability of the X atom to act as electron acceptor in a halogen bond to nucleophile NCH was assessed.

Bo Hu
Lance C. Seefeldt
Maowei Hu
Biochemistry Publications
2019
Inorganic Publications
College of Science
Chem Publications
T. Leo Liu
Instead of catalyzing electrochemical reduction of N2, we found that tetragonal Mo2N undergoes decomposition and results in the generation of ammonia.
Electrochemical Dinitrogen Reduction to Ammonia by Mo2N: Catalysis or Decomposition?

Electrochemical Dinitrogen Reduction to Ammonia by Mo2N: Catalysis or Decomposition?

Instead of catalyzing electrochemical reduction of N2, we found that tetragonal Mo2N undergoes decomposition and results in the generation of ammonia.

Physical Publications
College of Science
Chem Publications
2019
Alexander I Boldyrev
A new metastable crystalline form of gallium has been computationally designed using density functional calculations with imposing periodic boundary conditions.
Molecular Dynamics Study of a New Metastable Allotropic Crystalline Form of Gallium - Supertetrahedral Gallium

Molecular Dynamics Study of a New Metastable Allotropic Crystalline Form of Gallium - Supertetrahedral Gallium

A new metastable crystalline form of gallium has been computationally designed using density functional calculations with imposing periodic boundary conditions.

Lisa M. Berreau
2019
Tatiana Soboleva
Inorganic Publications
College of Science
Chem Publications
Carbon monoxide-releasing molecules (CORMs) that enable the delivery of controlled amounts of CO are of strong current interest for applications in biological systems.
3-Hydroxyflavones and 3-Hydroxy-4-oxoquinolines as Carbon Monoxide-Releasing Molecules

3-Hydroxyflavones and 3-Hydroxy-4-oxoquinolines as Carbon Monoxide-Releasing Molecules

Carbon monoxide-releasing molecules (CORMs) that enable the delivery of controlled amounts of CO are of strong current interest for applications in biological systems.

Chem Publications
College of Science
Nikolay V. Tkachenko
Steve Scheiner
2019
Physical Publications
The racemization process of various 1,1′-binaphthyl derivatives is studied by quantum calculations. The preferred racemization pathway passes through a transition state belonging to the Ci symmetry group.
Optical Stability of 1,1'-Binaphthyl Derivatives

Optical Stability of 1,1'-Binaphthyl Derivatives

The racemization process of various 1,1′-binaphthyl derivatives is studied by quantum calculations. The preferred racemization pathway passes through a transition state belonging to the Ci symmetry group.

2019
Jian Luo
Liu
Inorganic Publications
Yujing Bi
Xiaoyin Zhang
Chem Publications
College of Science
Mg batteries are a promising energy storage system because of the physicochemical merits of Mg as an anode material.
A Stable, Non-Corrosive Perfluorinated Pinacolatoborate Mg Electrolyte for Rechargeable Mg Batteries

A Stable, Non-Corrosive Perfluorinated Pinacolatoborate Mg Electrolyte for Rechargeable Mg Batteries

Mg batteries are a promising energy storage system because of the physicochemical merits of Mg as an anode material.

Liu
2019
College of Science
Chem Publications
Inorganic Publications
The interactions between pendant amines in the second coordination sphere and ligands in the first coordination sphere are important for understanding the structures and reactivity of complexes...
Evaluation of attractive interactions in the second coordination sphere of iron complexes containing pendant amines

Evaluation of attractive interactions in the second coordination sphere of iron complexes containing pendant amines

The interactions between pendant amines in the second coordination sphere and ligands in the first coordination sphere are important for understanding the structures and reactivity of complexes...

2019
Physical Publications
College of Science
Chem Publications
Alexander I Boldyrev
Nikita Fedik
Maksim Kulichenko
Growing demands of material science and, in particular, in the field of nonlinear optics (NLO) encourage us to look for stable highly polarizable molecules with excess diffuse electrons.
Inorganic Molecular Electride Mg4O3: Structure, Bonding, and Nonlinear Optical Properties

Inorganic Molecular Electride Mg4O3: Structure, Bonding, and Nonlinear Optical Properties

Growing demands of material science and, in particular, in the field of nonlinear optics (NLO) encourage us to look for stable highly polarizable molecules with excess diffuse electrons.

Chang
Chem Publications
Liu
College of Science
2019
Inorganic Publications
The composition of air has been a topic of interest since the early days of scientific inquiry.
Air Analysis, Sampling

Air Analysis, Sampling

The composition of air has been a topic of interest since the early days of scientific inquiry.

Maowei Hu
Bo Hu
Inorganic Publications
College of Science
Wenda Wu
Chem Publications
Jian Luo
Camden Debruler
T. Leo Liu
2019
Aqueous redox flow batteries using low-cost organic and inorganic active materials have received growing interest for sustainable energy storage.
A 1.51 V pH neutral redox flow battery towards scalable energy storage

A 1.51 V pH neutral redox flow battery towards scalable energy storage

Aqueous redox flow batteries using low-cost organic and inorganic active materials have received growing interest for sustainable energy storage.

College of Science
2019
Gang-Hua Deng
Physical Publications
Yi Rao
Ashlie D. Kinross
2002
Chem Publications
Analytical Publications
Yuqin Qian
This paper presents the first study of the rotations of rigid molecules in 3 dimensions at the air/water interface...
Molecular rotation in 3 dimensions at an air/water interface using femtosecond time resolved sum frequency generation

Molecular rotation in 3 dimensions at an air/water interface using femtosecond time resolved sum frequency generation

This paper presents the first study of the rotations of rigid molecules in 3 dimensions at the air/water interface...

Zhi-Yong Yang
Chem Publications
College of Science
Biochemistry Publications
2019
Lance C. Seefeldt
The Mo-dependent nitrogenase comprises two interacting components called the Fe protein and the MoFe protein.
The NifZ accessory protein has an equivalent function in maturation of both nitrogenase MoFe protein P-clusters

The NifZ accessory protein has an equivalent function in maturation of both nitrogenase MoFe protein P-clusters

The Mo-dependent nitrogenase comprises two interacting components called the Fe protein and the MoFe protein.

2019
Steve Scheiner
Physical Publications
Chem Publications
College of Science
The N-methyltransferase TylM1 from Streptomyces fradiae catalyzes the final step in the biosynthesis of the deoxyamino sugar mycaminose, a substituent of the antibiotic tylosin.
Structural and Functional Characterization of Sulfonium Carbon-Oxygen Hydrogen Bonding in the Deoxyamino Sugar Methyltransferase TylM1

Structural and Functional Characterization of Sulfonium Carbon-Oxygen Hydrogen Bonding in the Deoxyamino Sugar Methyltransferase TylM1

The N-methyltransferase TylM1 from Streptomyces fradiae catalyzes the final step in the biosynthesis of the deoxyamino sugar mycaminose, a substituent of the antibiotic tylosin.

Cheng-Wei T. Chang
Organic Publications
Tom Chang
College of Science
2019
Chem Publications
Chang Living things on Earth depend on heme – the iron‐cyclic tetrapyrrole complex that harnesses iron's oxidizing powers. Heme is toxic, but Nature has evolved ways to control it.
Heme-Derived Bilins

Heme-Derived Bilins

Chang Living things on Earth depend on heme – the iron‐cyclic tetrapyrrole complex that harnesses iron's oxidizing powers. Heme is toxic, but Nature has evolved ways to control it.

2019
Alexander I Boldyrev
Chem Publications
College of Science
Maksim Kulichenko
Physical Publications
Nikita Fedik
Amidst the general bonding patterns designed to explain stability aromaticity has leading role.
Two names of stability: Spherical aromatic or superatomic intermetalloid cluster [Pd3Sn8Bi6]4-

Two names of stability: Spherical aromatic or superatomic intermetalloid cluster [Pd3Sn8Bi6]4-

Amidst the general bonding patterns designed to explain stability aromaticity has leading role.

College of Science
2019
Chem Publications
Cheng-Wei T. Chang
Organic Publications
This study presents a facile and straightforward approach to fabricating periodic arrays of Au nanodisks and vertically aligned, depth- and morphology-controllable Si nanoholes on (001)Si substrates by combining self-assembled nanosphere lithography, sele
Facile fabrication of periodic arrays of vertical Si nanoholes on (001)Si substrate with broadband light absorption properties

Facile fabrication of periodic arrays of vertical Si nanoholes on (001)Si substrate with broadband light absorption properties

This study presents a facile and straightforward approach to fabricating periodic arrays of Au nanodisks and vertically aligned, depth- and morphology-controllable Si nanoholes on (001)Si substrates by combining self-assembled nanosphere lithography, sele...

Chem Publications
Physical Publications
2019
College of Science
Steve Scheiner
In order to accommodate the approach of two NCH bases, a tetrahedral TF4 molecule (T=Si, Ge, Sn, Pb) distorts into an octahedral structure in...
Hexacoordinated Tetrel-Bonded Complexes between TF4 (T=Si, Ge, Sn, Pb) and NCH: Competition between σ- and π-Holes

Hexacoordinated Tetrel-Bonded Complexes between TF4 (T=Si, Ge, Sn, Pb) and NCH: Competition between σ- and π-Holes

In order to accommodate the approach of two NCH bases, a tetrahedral TF4 molecule (T=Si, Ge, Sn, Pb) distorts into an octahedral structure in...

Yagya P. Subedi
Inorganic Publications
College of Science
Cheng-Wei T. Chang
Chem Publications
Madher N. Alfindee
2019
Connexins hemichannels (HCs) from adjacent cells form gap junctional channels that mediate cell-to-cell communication. Abnormal opening of “free” undocked HCs can produce cell damage and participate in the mechanism of disorders such as cardiac infarct, s
Inhibition of Connexion Hemichannels by New Aminoglycosids without Antibiotic Activity

Inhibition of Connexion Hemichannels by New Aminoglycosids without Antibiotic Activity

Connexins hemichannels (HCs) from adjacent cells form gap junctional channels that mediate cell-to-cell communication. Abnormal opening of “free” undocked HCs can produce cell damage and participate in the mechanism of disorders such as cardiac infarct, s...

2019
Chem Publications
Inorganic Publications
Tatiana Soboleva
Lisa M. Berreau
College of Science
Carbon monoxide (CO) is a bioactive signalling molecule that is produced endogenously via the breakdown of heme.
Tracking CO Release in Cells via the Luminescence of Donor Molecules and/or their By-Products

Tracking CO Release in Cells via the Luminescence of Donor Molecules and/or their By-Products

Carbon monoxide (CO) is a bioactive signalling molecule that is produced endogenously via the breakdown of heme.

2019
Chem Publications
Biochemistry Publications
Alvan C. Hengge
College of Science
Pseudomonas aeruginosa arylsulfatase (PAS) hydrolyzes sulfate and, promiscuously, phosphate monoesters. Enzyme-catalyzed sulfate transfer is crucial to a wide variety of biological processes, but detailed studies of the mechanistic contributions...
Transition-State Interactions in a Promiscuous Enzyme: Sulfate and Phosphate Monoester Hydrolysis by Pseudomonas aeruginosa Arylsulfatase

Transition-State Interactions in a Promiscuous Enzyme: Sulfate and Phosphate Monoester Hydrolysis by Pseudomonas aeruginosa Arylsulfatase

Pseudomonas aeruginosa arylsulfatase (PAS) hydrolyzes sulfate and, promiscuously, phosphate monoesters. Enzyme-catalyzed sulfate transfer is crucial to a wide variety of biological processes, but detailed studies of the mechanistic contributions...

Physical Publications
Yi Rao
College of Science
2019
Analytical Publications
Chem Publications
Adsorption of the carboxylic anchoring dye, pethyl red (p-ER), onto TiO2 nanoparticles in protic vs aprotic solvents was studied in situ using the surface-specific technique...
Carboxylic Anchoring Dye p-Ethyl Red Does Not Adsorb Directly onto TiO2 Particles in Protic Solvents

Carboxylic Anchoring Dye p-Ethyl Red Does Not Adsorb Directly onto TiO2 Particles in Protic Solvents

Adsorption of the carboxylic anchoring dye, pethyl red (p-ER), onto TiO2 nanoparticles in protic vs aprotic solvents was studied in situ using the surface-specific technique...

College of Science
Chem Publications
Physical Publications
Steve Scheiner
2019
The synthesis and characterization of a new phthalocyanine (Pc) Mn-nitride complex, (OEtPc)MnN (2; OEtPc = 1,4,8,11,15,18,22,25-octaethoxy-Pc)...
Switchable Aromaticity in an Isostructural Mn Phthalocyanine Series Isolated in Five Separate Redox States

Switchable Aromaticity in an Isostructural Mn Phthalocyanine Series Isolated in Five Separate Redox States

The synthesis and characterization of a new phthalocyanine (Pc) Mn-nitride complex, (OEtPc)MnN (2; OEtPc = 1,4,8,11,15,18,22,25-octaethoxy-Pc)...

Chem Publications
Steve Scheiner
College of Science
Physical Publications
2019
When an N-base approaches the tetrel atom of TF4 (T = Si, Ge, Sn) the latter molecule deforms from a tetrahedral structure in the monomer to a trigonal bipyramid.
Dual Geometry Schemes in Tetrel Bonds: Complexes between TF4 (T=Si, Ge, Sn) and Pyridine Derivatives

Dual Geometry Schemes in Tetrel Bonds: Complexes between TF4 (T=Si, Ge, Sn) and Pyridine Derivatives

When an N-base approaches the tetrel atom of TF4 (T = Si, Ge, Sn) the latter molecule deforms from a tetrahedral structure in the monomer to a trigonal bipyramid.

College of Science
Physical Publications
Chem Publications
Steve Scheiner
2019
The complexes between borazine and TH3F/F2TO/H2TO (T = C, Si, Ge) are investigated with high‐level quantum chemical calculations.
Comparison of σ-hole and π-hole tetrel bonds in complexes of borazine with TH3F and F2TO/H2TO (T = C, Si, Ge)

Comparison of σ-hole and π-hole tetrel bonds in complexes of borazine with TH3F and F2TO/H2TO (T = C, Si, Ge)

The complexes between borazine and TH3F/F2TO/H2TO (T = C, Si, Ge) are investigated with high‐level quantum chemical calculations.

2019
Biochemistry Publications
Chem Publications
Alvan C. Hengge
College of Science
Salicylate hydroxylase (NahG) is a flavin-dependent monooxygenase that catalyzes the decarboxylative hydroxylation of salicylate into catechol in the naphthalene degradation pathway in Pseudomonas putida G7.
Catalytic mechanism for the conversion of salicylate into catechol by the flavin-dependent monooxygenase salicylate hydroxylase

Catalytic mechanism for the conversion of salicylate into catechol by the flavin-dependent monooxygenase salicylate hydroxylase

Salicylate hydroxylase (NahG) is a flavin-dependent monooxygenase that catalyzes the decarboxylative hydroxylation of salicylate into catechol in the naphthalene degradation pathway in Pseudomonas putida G7.

Organic Publications
Chem Publications
College of Science
Cheng-Wei T. Chang
2019
Yagya P. Subedi
Amphiphilic aminoglycosides have attracted interest due to their novel antifungal activities. A crucial but often neglected factor for drug development in academia is cost of production.
Development of Fungal Selective Amphiphilic Kanamycin: Cost-Effective Synthesis and Use of Fluorescent Analogs for Mode of Action Investigation

Development of Fungal Selective Amphiphilic Kanamycin: Cost-Effective Synthesis and Use of Fluorescent Analogs for Mode of Action Investigation

Amphiphilic aminoglycosides have attracted interest due to their novel antifungal activities. A crucial but often neglected factor for drug development in academia is cost of production.

Analytical Publications
Yuqin Qian
Gang-Hua Deng
Chem Publications
Yi Rao
College of Science
2019
Understandings of population and relaxation of charges at surfaces and interfaces are essential to improve charge collection efficiency for energy conversion...
Development of ultrafast broadband electronic sum frequency generation for charge dynamics at surfaces and interfaces

Development of ultrafast broadband electronic sum frequency generation for charge dynamics at surfaces and interfaces

Understandings of population and relaxation of charges at surfaces and interfaces are essential to improve charge collection efficiency for energy conversion...

2019
Nikita Fedik
College of Science
Physical Publications
Chem Publications
Alexander I Boldyrev
Using the DFT methods, we computationally predict the stability of cage compounds E4nRn (E = B, C; R = H, F; n = 4, 8, 12, 24) based on Platonic bodies...
Structure and bonding of new borong and carbon superpolyhedra

Structure and bonding of new borong and carbon superpolyhedra

Using the DFT methods, we computationally predict the stability of cage compounds E4nRn (E = B, C; R = H, F; n = 4, 8, 12, 24) based on Platonic bodies...

College of Science
2019
Steve Scheiner
Physical Publications
Chem Publications
Previous work has demonstrated that a bidentate receptor containing a pair of Sn atoms can engage in very strong interactions with halide ions via tetrel bonds.
Differential Binding of Tetrel-Bonding Bipodal Receptors to Monatomic and Polyatomic Anions

Differential Binding of Tetrel-Bonding Bipodal Receptors to Monatomic and Polyatomic Anions

Previous work has demonstrated that a bidentate receptor containing a pair of Sn atoms can engage in very strong interactions with halide ions via tetrel bonds.

Chem Publications
2019
Lance C. Seefeldt
Biochemistry Publications
College of Science
The ammonium-dependent posttranslational regulation of nitrogenase activity in Azospirillum brasilense requires dinitrogenase reductase ADPribosyl transferase (DraT) and dinitrogenase reductase ADP-glycohydrolase (DraG).
The ammonium transporter AmtB and the PII signal transduction protein GlnZ are required to inhibit DraG in Azospirillum brasilense

The ammonium transporter AmtB and the PII signal transduction protein GlnZ are required to inhibit DraG in Azospirillum brasilense

The ammonium-dependent posttranslational regulation of nitrogenase activity in Azospirillum brasilense requires dinitrogenase reductase ADPribosyl transferase (DraT) and dinitrogenase reductase ADP-glycohydrolase (DraG).

Artavazd Badalyan
2019
Chem Publications
Lance C. Seefeldt
Biochemistry Publications
Zhi-Yong Yang
College of Science
Nitrogenase catalyzes the reduction of an array of small molecules, including N2 to NH3, by delivering electrons and protons to substrates bound to the active site metal cluster FeMocofactor.
A Voltammetric Study of Nitrogenase Catalysis Using Electron Transfer Mediators | Chemistry & Biochemistry

A Voltammetric Study of Nitrogenase Catalysis Using Electron Transfer Mediators

Nitrogenase catalyzes the reduction of an array of small molecules, including N2 to NH3, by delivering electrons and protons to substrates bound to the active site metal cluster FeMocofactor.

Lance C. Seefeldt
Biochemistry Publications
Chem Publications
Zhi-Yong Yang
2018
Science
Nitrogenases are complex two-component metalloenzymes that catalyze biological nitrogen fixation. Three different nitrogenase types are found in the model nitrogen-fixing microbe azotabacter vinelandii.
Methods in ENZYMOLOGY: Application of affinity purification methods for analysis of the nitrogenase system from Azotobacter vinelandii

Methods in ENZYMOLOGY: Application of affinity purification methods for analysis of the nitrogenase system from Azotobacter vinelandii

Nitrogenases are complex two-component metalloenzymes that catalyze biological nitrogen fixation. Three different nitrogenase types are found in the model nitrogen-fixing microbe azotabacter vinelandii.

Chem Publications
Alexander I Boldyrev
2018
Science
New metastable crystalline forms of the supertetrahedral Al4X (X = B, C, Al, Si) solids have been computationally designed using density functional theory calculations with imposing of periodic boundary conditions.
Computationally Designed Crystal Structures of the Supertetrahedral Al4X (X=B,C,Al,Si) Solids

Computationally Designed Crystal Structures of the Supertetrahedral Al4X (X=B,C,Al,Si) Solids

New metastable crystalline forms of the supertetrahedral Al4X (X = B, C, Al, Si) solids have been computationally designed using density functional theory calculations with imposing of periodic boundary conditions.

2018
Yagya P. Subedi
Chem Publications
Science
Chang
Organic Publications
Development of new antibiotics is always needed in the fight against growing threat from multiple drug–resistant bacteria, such as resistant Gram-negative (G−) Escherichia coli and Klebsiella pneumoniae.
Cationic Anthrquinone Analogs as Selective Antimicrobials | Chemistry & Biochemistry

Cationic Anthrquinone Analogs as Selective Antimicrobials

Development of new antibiotics is always needed in the fight against growing threat from multiple drug–resistant bacteria, such as resistant Gram-negative (G−) Escherichia coli and Klebsiella pneumoniae.

Science
Alexander I Boldyrev
Chem Publications
Physical Publications
2018
We computationally showed that by difluorination of phosphorene we can make a new material difluorphosphorane (DFP) with perfectly planar honeycomb structure out of phosphorus atoms with fluorine atoms attached to every phosphorus atom from above and belo
Difluorophophorane-Flattened Phosphorene through Difluorination

Difluorophophorane-Flattened Phosphorene through Difluorination

We computationally showed that by difluorination of phosphorene we can make a new material difluorphosphorane (DFP) with perfectly planar honeycomb structure out of phosphorus atoms with fluorine atoms attached to every phosphorus atom from above and belo...

Chem Publications
2018
Nicholas E. Dickenson
Biochemistry Publications
Science
Many important human pathogens rely on one or more type three secretion systems (T3SSs) to inject bacterial effector proteins directly into the host cell cytoplasm.
Shutting down shigella secretions: characterizing small molecule type three secretion system ATPase inhibitors | Chemistry & Biochemistry

Shutting down shigella secretions: characterizing small molecule type three secretion system ATPase inhibitors

Many important human pathogens rely on one or more type three secretion systems (T3SSs) to inject bacterial effector proteins directly into the host cell cytoplasm.

Chem Publications
2018
Science
Steve Scheiner
Physical Publications
Tetrel bonds represent a category of non-bonding interaction wherein an electronegative atom donates a lone pair of electrons into the sigma antibonding orbital of an atom in the carbon group of the periodic table.
Crystallographic and Computational Characterization of Methyl Tetrel Bonding in S-Adenosylmethionine-Dependent Methyltransferases

Crystallographic and Computational Characterization of Methyl Tetrel Bonding in S-Adenosylmethionine-Dependent Methyltransferases

Tetrel bonds represent a category of non-bonding interaction wherein an electronegative atom donates a lone pair of electrons into the sigma antibonding orbital of an atom in the carbon group of the periodic table.

Science
Inorganic Publications
Jian Luo
T. Leo Liu
Chem Publications
2018
In this issue of Chem, Jin and coworkers present the design principles and demonstration of a highly efficient integrated solar flow battery (SFB) device that can be configured to perform all the requisite functions...
Tandem Solar FLow Batteries for Conversion, Storage, and Utilization of Solar Energy

Tandem Solar FLow Batteries for Conversion, Storage, and Utilization of Solar Energy

In this issue of Chem, Jin and coworkers present the design principles and demonstration of a highly efficient integrated solar flow battery (SFB) device that can be configured to perform all the requisite functions...

2018
Biochemistry
Nicholas E. Dickenson
Science
Chem Publications
ATPases represent a diverse class of enzymes that utilize ATP hydrolysis to support critical biological functions such as driving ion pumps, providing mechanical work, unfolding/folding proteins, and supporting otherwise thermodynamically unfavorable chem
Kinetic characterization of the shigella type three secretions system ATPase spa47 using ATP | Chemistry & Biochemistry

Kinetic characterization of the shigella type three secretions system ATPase spa47 using ATP

ATPases represent a diverse class of enzymes that utilize ATP hydrolysis to support critical biological functions such as driving ion pumps, providing mechanical work, unfolding/folding proteins, and supporting otherwise thermodynamically unfavorable chem...

2018
Chem Publications
Physical Publications
Science
Steve Scheiner
The carbene triel bond is predicted and characterized by theoretical calculations. The C lone pair of N‐heterocyclic carbenes (NHCs) is allowed to interact with the central triel atom of TrR3 (Tr = B and Al; R = H, F, Cl, and Br).
Carbene triel bonds between TrR3 (Tr = B, Al) and N-heterocyclic carbenes

Carbene triel bonds between TrR3 (Tr = B, Al) and N-heterocyclic carbenes

The carbene triel bond is predicted and characterized by theoretical calculations. The C lone pair of N‐heterocyclic carbenes (NHCs) is allowed to interact with the central triel atom of TrR3 (Tr = B and Al; R = H, F, Cl, and Br).

Science
Biochemistry Publications
2018
Lance C. Seefeldt
Chem Publications
The bacterial enzyme nitrogenase achieves the reduction of dinitrogen (N2) to ammonia (NH3) utilizing electrons, protons, and energy from the hydrolysis of ATP.
Control of electron transfer in nitrogenase

Control of electron transfer in nitrogenase

The bacterial enzyme nitrogenase achieves the reduction of dinitrogen (N2) to ammonia (NH3) utilizing electrons, protons, and energy from the hydrolysis of ATP.

2018
Organic Publications
Science
Chang
Chem Publications
Development of new antibacterial agents against drug resistant bacteria is an imminent task, especially against methicillin-resistant Staphylococcus aureus (MRSA).
Tuning the biological activity of cationic anthraquinone analogues specifically toward staphylococcus aureus | Chemistry & Biochemistry

Tuning the biological activity of cationic anthraquinone analogues specifically toward staphylococcus aureus

Development of new antibacterial agents against drug resistant bacteria is an imminent task, especially against methicillin-resistant Staphylococcus aureus (MRSA).

Yi Rao
Science
Chem Publications
Analytical Publications
2018
The gas–aerosol particle interface is believed to contribute to the growth of secondary organic aerosols in the atmosphere.
In situ chemical analysis of the gas-aerosol particle interface | Chemistry & Biochemistry

In situ chemical analysis of the gas-aerosol particle interface

The gas–aerosol particle interface is believed to contribute to the growth of secondary organic aerosols in the atmosphere.

Chem Publications
Alvan C. Hengge
Biochemistry Publications
2018
Science
To study factors that affect WPD-loop motion in protein tyrosine phosphatases (PTPs), a chimera of PTP1B and YopH was created by transposing the WPD loop from PTP1B to YopH.
A yoph ptp1b chimera shows the importance of the wpd-loop sequence to the activity, structure, and dynamics of protein tyrosine phosphatases | Chemistry & Biochemistry

A yoph ptp1b chimera shows the importance of the wpd-loop sequence to the activity, structure, and dynamics of protein tyrosine phosphatases

To study factors that affect WPD-loop motion in protein tyrosine phosphatases (PTPs), a chimera of PTP1B and YopH was created by transposing the WPD loop from PTP1B to YopH.

2018
Science
Chem Publications
Chang
Organic Publications
Phosphonates, azoles and quinones are pharmacophores found in bioactive compounds. A series of phosphonates conjugated to azoles and quinones with variable carbon chain lengths were synthesized in 3–4 steps with good yield.
Synthesis and biological activity investigation of azole and quinone hybridized phosphonates | Chemistry & Biochemistry

Synthesis and biological activity investigation of azole and quinone hybridized phosphonates

Phosphonates, azoles and quinones are pharmacophores found in bioactive compounds. A series of phosphonates conjugated to azoles and quinones with variable carbon chain lengths were synthesized in 3–4 steps with good yield.

Chem Publications
2018
Lance C. Seefeldt
Science
Biochemistry Publications
Electron bifurcation, or the coupling of exergonic and endergonic oxidation-reduction reactions, was discovered by Peter Mitchell and provides an elegant mechanism to rationalize and understand the logic that underpins the Q cycle of the respiratory chain
A new era for electron bifurcation

A new era for electron bifurcation

Electron bifurcation, or the coupling of exergonic and endergonic oxidation-reduction reactions, was discovered by Peter Mitchell and provides an elegant mechanism to rationalize and understand the logic that underpins the Q cycle of the respiratory chain...

2018
Inorganic Publications
Science
Lisa M. Berreau
Chem Publications
The delivery of controlled amounts of carbon monoxide (CO) to biological targets is of significant current interest. Very few CO-releasing compounds are currently known that can be rigorously controlled in terms of the location and amount of CO released.
Visible-light-activated quinolone carbone-monoxide-releasing molecule: prodrug and albumin-assisted delivery enables anticancer and potent anti-inflammatory effects

Visible-light-activated quinolone carbone-monoxide-releasing molecule: prodrug and albumin-assisted delivery enables anticancer and potent anti-inflammatory effects

The delivery of controlled amounts of carbon monoxide (CO) to biological targets is of significant current interest. Very few CO-releasing compounds are currently known that can be rigorously controlled in terms of the location and amount of CO released....

Lisa M. Berreau
2018
Chem Publications
Inorganic Publications
Science
While interactions between carbon monoxide (CO) and mitochondria have been previously studied, the methods used to deliver CO (gas or CO-releasing metal carbonyl compounds) lack subcellular targeting and/or controlled delivery.
Mitochndrial-localized versus cytosolic Intracellular CO-releasing organic photoCORMs: evaluation of CO effect using bioenergetics

Mitochndrial-localized versus cytosolic Intracellular CO-releasing organic photoCORMs: evaluation of CO effect using bioenergetics

While interactions between carbon monoxide (CO) and mitochondria have been previously studied, the methods used to deliver CO (gas or CO-releasing metal carbonyl compounds) lack subcellular targeting and/or controlled delivery.

Organic Publications
Science
Chang
Chem Publications
2018
Connexins hemichannels (HCs) from adjacent cells form gap junctional channels that mediate cell-to-cell communication.
Inhibition of connexin hemichannels by new amphiphilic aminoglycosides without antibiotic activity | Chemistry & Biochemistry

Inhibition of connexin hemichannels by new amphiphilic aminoglycosides without antibiotic activity

Connexins hemichannels (HCs) from adjacent cells form gap junctional channels that mediate cell-to-cell communication.

Chem Publications
Physical Publications
2018
Alexander I Boldyrev
Science
Chang
We have studied the electronic structure of F-centers in the bulk and on the (100) surface of the MgO crystal.
Multicenter bonding effects in oxygen vacancy in the bulk an don the surface of MgO | Chemistry & Biochemistry

Multicenter bonding effects in oxygen vacancy in the bulk an don the surface of MgO

We have studied the electronic structure of F-centers in the bulk and on the (100) surface of the MgO crystal.

Science
Johnson
Chem Publications
Biochemistry Publications
2018
The FRH (frequency-interacting RNA helicase) protein is the Neurospora crassa homolog of yeast Mtr4, an essential RNA helicase that plays a central role in RNA metabolism as an activator of the nuclear RNA exosome.
Structure of frequency-interacting RNA helicase from neurospora crassa reveals high flexibility in a domain critical for circadian rhythm and RNA surveiillance | Chemistry & Biochemistry

Structure of frequency-interacting RNA helicase from neurospora crassa reveals high flexibility in a domain critical for circadian rhythm and RNA surveiillance

The FRH (frequency-interacting RNA helicase) protein is the Neurospora crassa homolog of yeast Mtr4, an essential RNA helicase that plays a central role in RNA metabolism as an activator of the nuclear RNA exosome.

Chem Publications
Organic Publications
Science
Chang
2018
Classical aminoglycoside antibiotics are obsolete or hampered by the emergence of drug resistant bacteria.
Antifungal amphiphilic kanamycins: new life for an old drug | Chemistry & Biochemistry

Antifungal amphiphilic kanamycins: new life for an old drug

Classical aminoglycoside antibiotics are obsolete or hampered by the emergence of drug resistant bacteria.

2018
Chem Publications
Lance C. Seefeldt
Chang
Biochemistry Publications
Science
Nitrogenases catalyze biological dinitrogen (N2) reduction to ammonia (NH3), and also reduce a number of non-physiological substrates, including carbon dioxide (CO2) to formate (HCOO−) and methane (CH4).
Electrocatalytic CO2 reduction catalyzed by nitrogenase MoFe and FeFe proteins | Chemistry & Biochemistry

Electrocatalytic CO2 reduction catalyzed by nitrogenase MoFe and FeFe proteins

Nitrogenases catalyze biological dinitrogen (N2) reduction to ammonia (NH3), and also reduce a number of non-physiological substrates, including carbon dioxide (CO2) to formate (HCOO−) and methane (CH4).

Science
Biochemistry Publications
2018
Nicholas E. Dickenson
Chem Publications
Shigella rely entirely on the action of a single type three secretion system (T3SS) to support cellular invasion of colonic epithelial cells and to circumvent host immune responses.
MxiN differentially regulates monomeric and oligomeric species of the Shigella type three secretion system ATPase Spa47 | Chemistry & Biochemistry

MxiN differentially regulates monomeric and oligomeric species of the Shigella type three secretion system ATPase Spa47

Shigella rely entirely on the action of a single type three secretion system (T3SS) to support cellular invasion of colonic epithelial cells and to circumvent host immune responses.

Chem Publications
Organic Publications
2018
Yi Rao
Science
Recognition of unusual optoelectronic properties for two-dimensional (2D) layered organic–inorganic lead(II) halide materials (CnH2n+1NH3)2PbX4 (X = I, Br, and Cl) has attracted intense renewed interest in this class of materials.
Excitonic and confinement effects of 2D layered (C10H21NH3) 2PbBr4 single crystals | Chemistry & Biochemistry

Excitonic and confinement effects of 2D layered (C10H21NH3) 2PbBr4 single crystals

Recognition of unusual optoelectronic properties for two-dimensional (2D) layered organic–inorganic lead(II) halide materials (CnH2n+1NH3)2PbX4 (X = I, Br, and Cl) has attracted intense renewed interest in this class of materials.

2018
Science
Chang
Inorganic Publications
Chem Publications
Conventional water-splitting electrolysis drives the H2 and O2 evolution reactions (HER and OER, respectively) simultaneously with large voltage inputs.
Electrolyzer design for flexible decoupled water splitting and organic upgrading with electron reservoirs | Chemistry & Biochemistry

Electrolyzer design for flexible decoupled water splitting and organic upgrading with electron reservoirs

Conventional water-splitting electrolysis drives the H2 and O2 evolution reactions (HER and OER, respectively) simultaneously with large voltage inputs.

Science
Inorganic Publications
2018
Chem Publications
Liu
Methyl viologen (MV) as a bench-mark anolyte material has been frequently applied in aqueous organic redox flow batteries (AORFBs) towards large-scale renewable energy storage.
Two electron utilization of methyl viologen anolyte in nonaqueous organic redox flow battery | Chemistry & Biochemistry

Two electron utilization of methyl viologen anolyte in nonaqueous organic redox flow battery

Methyl viologen (MV) as a bench-mark anolyte material has been frequently applied in aqueous organic redox flow batteries (AORFBs) towards large-scale renewable energy storage.

Organic Publications
2018
Liu
Science
Chem Publications
Redox flow batteries using synthetically tunable and resource abundant organic molecules have gained increasing attention for large-scale energy storage.
A sulfonate-functionalized viologen enabling neutral cation exchange, aqueous organic redox flow batteries toward renewable energy storage | Chemistry & Biochemistry

A sulfonate-functionalized viologen enabling neutral cation exchange, aqueous organic redox flow batteries toward renewable energy storage

Redox flow batteries using synthetically tunable and resource abundant organic molecules have gained increasing attention for large-scale energy storage.

Science
Chem Publications
Lance C. Seefeldt
2018
Biochemistry Publications
Of the three forms of nitrogenase (Mo-nitrogenase, V-nitrogenase, and Fe-nitrogenase), Fe-nitrogenase has the poorest ratio of N2 reduction relative to H2 evolution.
Mechanism of N2 reduction catalyzed by Fe-nitrogenase involves reductive elimination of H2 | Chemistry & Biochemistry

Mechanism of N2 reduction catalyzed by Fe-nitrogenase involves reductive elimination of H2

Of the three forms of nitrogenase (Mo-nitrogenase, V-nitrogenase, and Fe-nitrogenase), Fe-nitrogenase has the poorest ratio of N2 reduction relative to H2 evolution.

Inorganic Publications
2018
Chem Publications
Science
Carbohydrate esters are biodegradable, and the degraded adducts are naturally occurring carbohydrates and fatty acids which are environmentally friendly and non-toxic to human.
One-step synthesis of carbohydrate esters as antibacterial and antifungal agents | Chemistry & Biochemistry

One-step synthesis of carbohydrate esters as antibacterial and antifungal agents

Carbohydrate esters are biodegradable, and the degraded adducts are naturally occurring carbohydrates and fatty acids which are environmentally friendly and non-toxic to human.

Science
2018
Joan M. Hevel
Biochemistry Publications
Chem Publications
Protein arginine methyltransferase 7 (PRMT7) is unique within the PRMT family as it is the only isoform known to exclusively make monomethylarginine (MMA).
Phe71 in type III trypanosoomal protein rrginine methyltransferase 7 (TbPRMT7) restricts to monomethylation | Chemistry & Biochemistry

Phe71 in type III trypanosoomal protein rrginine methyltransferase 7 (TbPRMT7) restricts to monomethylation

Protein arginine methyltransferase 7 (PRMT7) is unique within the PRMT family as it is the only isoform known to exclusively make monomethylarginine (MMA).

Physical Publications
Science
Chem Publications
Steve Scheiner
2018
The interaction between KrOF2 or XeOF2 and the 1,2, 1,3, and 1,4 diazines is characterized chiefly by a Kr/XeN aerogen bond, as deduced from ab initio calculations.
Aerogen bonds formed between AeOF2 (Ae = Kr, Xe) and diazines: comparisons between r-hole and p-hole complexes† | Chemistry & Biochemistry

Aerogen bonds formed between AeOF2 (Ae = Kr, Xe) and diazines: comparisons between r-hole and p-hole complexes†

The interaction between KrOF2 or XeOF2 and the 1,2, 1,3, and 1,4 diazines is characterized chiefly by a Kr/XeN aerogen bond, as deduced from ab initio calculations.

Liu
2018
Chem Publications
Chang
Inorganic Publications
Science
Extending the conjugation of viologen by a planar thiazolo framework and functionalizing the pyridinium with hydrophilic ammonium groups yielded a highly water-soluble π-conjugation extended viologen....
A π-conjugation extended viologen as a two-electron storage anolyte for total organic aqueous redox flow batteries | Chemistry & Biochemistry

A π-conjugation extended viologen as a two-electron storage anolyte for total organic aqueous redox flow batteries

Extending the conjugation of viologen by a planar thiazolo framework and functionalizing the pyridinium with hydrophilic ammonium groups yielded a highly water-soluble π-conjugation extended viologen....

Chem Publications
Chang
Inorganic Publications
Science
Liu
2018
Extending the conjugation of viologen by a planar thiazolo framework and functionalizing the pyridinium with hydrophilic ammonium groups yielded a highly water-soluble π-conjugation extended viologen....
A π-conjugation extended viologen as a two-electron storage anolyte for total organic aqueous redox flow batteries | Chemistry & Biochemistry

A π-conjugation extended viologen as a two-electron storage anolyte for total organic aqueous redox flow batteries

Extending the conjugation of viologen by a planar thiazolo framework and functionalizing the pyridinium with hydrophilic ammonium groups yielded a highly water-soluble π-conjugation extended viologen....

2017
Science
Chem Publications
Aqueous organic redox flow batteries (AORFBs) are highly attractive for large-scale energy storage because redox-active organic molecules are synthetically tunable, sustainable, and potentially low cost.
Designer two-electron storage viologen anolyte materials for neutral aqueous organic redox flow batteries | Chemistry & Biochemistry

Designer two-electron storage viologen anolyte materials for neutral aqueous organic redox flow batteries

Aqueous organic redox flow batteries (AORFBs) are highly attractive for large-scale energy storage because redox-active organic molecules are synthetically tunable, sustainable, and potentially low cost.

Science
2017
Chem Publications
Signaling molecules, including H2S and CO, are involved in a complex interplay within cells to maintain cellular homeostasis
An H2S-sensing/CO-releasing flavonol that operates via logic gates | Chemistry & Biochemistry

An H2S-sensing/CO-releasing flavonol that operates via logic gates

Signaling molecules, including H2S and CO, are involved in a complex interplay within cells to maintain cellular homeostasis

Chem Publications
2017
Science
K20 is a novel amphiphilic aminoglycoside capable of inhibiting many fungal species. K20's capabilities to inhibit Fusarium graminearum the causal agent wheat Fusarium head blight (FHB) and to this disease were examined. K20 inhibited the growth of F.
Suppression of wheat Fusarium head blight by novel amphiphilic aminoglycoside fungicide K20 | Chemistry & Biochemistry

Suppression of wheat Fusarium head blight by novel amphiphilic aminoglycoside fungicide K20

K20 is a novel amphiphilic aminoglycoside capable of inhibiting many fungal species. K20's capabilities to inhibit Fusarium graminearum the causal agent wheat Fusarium head blight (FHB) and to this disease were examined. K20 inhibited the growth of F.

2017
Chem Publications
Science
We introduce two-dimensional borane, a single-layered material of BH stoichiometry, with promising electronic properties.
Dirac cones in two-dimensional borane | Chemistry & Biochemistry

Dirac cones in two-dimensional borane

We introduce two-dimensional borane, a single-layered material of BH stoichiometry, with promising electronic properties.

Chem Publications
2017
Science
Type three secretion systems (T3SS) are specialized nanomachines that support infection by injecting bacterial proteins directly into host cells. The Shigella T3SS has uniquely evolved to sense environmental levels of the bile salt deoxycholate (DOC) and
Deoxycholate-enhanced shigella virulence Is regulated by a rare π-Helix in the type three secretion system tip protein IpaD | Chemistry & Biochemistry

Deoxycholate-enhanced shigella virulence Is regulated by a rare π-Helix in the type three secretion system tip protein IpaD

Type three secretion systems (T3SS) are specialized nanomachines that support infection by injecting bacterial proteins directly into host cells. The Shigella T3SS has uniquely evolved to sense environmental levels of the bile salt deoxycholate (DOC) and ...

2017
Science
Biochemistry Publications
Chem Publications
Bacteria and archaea rely on CRISPR (clustered regularly interspaced short palindromic repeats) RNA-guided adaptive immune systems for sequence specific elimination of foreign nucleic acids.
Conformational dynamics of DNA binding and Cas3 recruitment by the CRISPR RNA-guided cascade complex | Chemistry & Biochemistry

Conformational dynamics of DNA binding and Cas3 recruitment by the CRISPR RNA-guided cascade complex

Bacteria and archaea rely on CRISPR (clustered regularly interspaced short palindromic repeats) RNA-guided adaptive immune systems for sequence specific elimination of foreign nucleic acids.

2017
Chem Publications
Environmental Publications
Science
Melting glaciers release previously ice-entrapped chemicals to the surrounding environment. As glacier melting accelerates under future climate warming, chemical release may also increase.
Understanding and Predicting the Fate of Semivolatile Organic Pesticides in a Glacier-Fed Lake Using a Multimedia Chemical Fate Model | Chemistry & Biochemistry

Understanding and Predicting the Fate of Semivolatile Organic Pesticides in a Glacier-Fed Lake Using a Multimedia Chemical Fate Model

Melting glaciers release previously ice-entrapped chemicals to the surrounding environment. As glacier melting accelerates under future climate warming, chemical release may also increase.

Chem Publications
2017
Science
Metal–flavonolate compounds are of significant current inter­est as synthetic models for quercetinase enzymes and as bioactive compounds of importance to human health.
A bipyridine-ligated zinc(II) complex with bridging flavonolate ligation: synthesis, characterization, and visible-light-induced CO release reactivity | Chemistry & Biochemistry

A bipyridine-ligated zinc(II) complex with bridging flavonolate ligation: synthesis, characterization, and visible-light-induced CO release reactivity

Metal–flavonolate compounds are of significant current inter­est as synthetic models for quercetinase enzymes and as bioactive compounds of importance to human health.

2017
Chem Publications
Science
This paper explores interrelationships between the intrinsic viscosity, the hydrodynamic (or Stokes) radius, and the radius of gyration of polymers and particles.
Universal interrelation between measures of particle and polymer size | Chemistry & Biochemistry

Universal interrelation between measures of particle and polymer size

This paper explores interrelationships between the intrinsic viscosity, the hydrodynamic (or Stokes) radius, and the radius of gyration of polymers and particles.

2017
Chem Publications
Science
Catalytically promiscuous enzymes are an attractive frontier for biochemistry, because enzyme promiscuities not only plausibly explain enzyme evolution through the mechanism of gene duplication but also could provide an efficient route to changing the cat
Transition states and control of substrate preference in the promiscuous phosphatase PP1 | Chemistry & Biochemistry

Transition states and control of substrate preference in the promiscuous phosphatase PP1

Catalytically promiscuous enzymes are an attractive frontier for biochemistry, because enzyme promiscuities not only plausibly explain enzyme evolution through the mechanism of gene duplication but also could provide an efficient route to changing the cat...

Chem Publications
2017
Science
Interactions of molecules with the surface of TiO2 particles are of fundamental and technological importance.
Effects of molecular structure and solvent polarity on adsorption of carboxylic anchoring dyes onto TiO2 particles in aprotic solvents | Chemistry & Biochemistry

Effects of molecular structure and solvent polarity on adsorption of carboxylic anchoring dyes onto TiO2 particles in aprotic solvents

Interactions of molecules with the surface of TiO2 particles are of fundamental and technological importance.

Biochemistry Publications
Science
2017
Chem Publications
Adaptive immune systems in bacteria and archaea rely on small CRISPR-derived RNAs (crRNAs) to guide specialized nucleases to foreign nucleic acids.
Conformational regulation of CRISPR-associated nucleases | Chemistry & Biochemistry

Conformational regulation of CRISPR-associated nucleases

Adaptive immune systems in bacteria and archaea rely on small CRISPR-derived RNAs (crRNAs) to guide specialized nucleases to foreign nucleic acids.

Chem Publications
Science
2017
Most mercury pollution is emitted to the atmosphere, and the location and bioavailability of deposited mercury largely depends on poorly understood atmospheric chemical reactions that convert elemental mercury into oxidized mercury compounds.
Detection and quantification of gas-phase oxidized mercury compounds by GC/MS | Chemistry & Biochemistry

Detection and quantification of gas-phase oxidized mercury compounds by GC/MS

Most mercury pollution is emitted to the atmosphere, and the location and bioavailability of deposited mercury largely depends on poorly understood atmospheric chemical reactions that convert elemental mercury into oxidized mercury compounds.

Science
2017
Chem Publications
Organic biomarkers, such as n-alkanes, can be used as proxies in a range of paleoclimate and paleoenvironmental investigations.
Quantification of low molecular weight n-alkanes in lake sediment cores for paleoclimate studies | Chemistry & Biochemistry

Quantification of low molecular weight n-alkanes in lake sediment cores for paleoclimate studies

Organic biomarkers, such as n-alkanes, can be used as proxies in a range of paleoclimate and paleoenvironmental investigations.

2017
Chem Publications
Science
Helium is generally understood to be chemically inert and this is due to its extremely stable closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization potential.
A stable compound of helium and sodium at high pressure | Chemistry & Biochemistry

A stable compound of helium and sodium at high pressure

Helium is generally understood to be chemically inert and this is due to its extremely stable closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization potential.

Chem Publications
Science
2017
Zhuolei Zhang, Beibei Xu, Bolei Xu, Lei Jin, Hai-Lung Dai, Yi Rao, Shenqiang Ren: 2D conjugated charge-transfer polymers hold the fundamental importance of both atomically defined molecular structures and unique spatial confinement for distinctive and exo
External stimuli responsive 2D charge transfer polymers | Chemistry & Biochemistry

External stimuli responsive 2D charge transfer polymers

Zhuolei Zhang, Beibei Xu, Bolei Xu, Lei Jin, Hai-Lung Dai, Yi Rao, Shenqiang Ren: 2D conjugated charge-transfer polymers hold the fundamental importance of both atomically defined molecular structures and unique spatial confinement for distinctive and exo...

Utah State University
Chemistry
2017
Chem Publications
Science
Biochemistry Publications
A portable photoacoustic device is designed and applied to measure thermal diffusivity and linear thermal expansion coefficient of glassy carbon by means of the standard photoacoustic model involving both the thermal diffusion and thermoelastic contributi
Thermal and elastic characterization of glassy carbon thin films by photoacoustic measurements | Chemistry & Biochemistry

Thermal and elastic characterization of glassy carbon thin films by photoacoustic measurements

A portable photoacoustic device is designed and applied to measure thermal diffusivity and linear thermal expansion coefficient of glassy carbon by means of the standard photoacoustic model involving both the thermal diffusion and thermoelastic contributi...