Departmental Publications

Alexander Boldyrev

Yi Rao

Alexander Boldyrev

Yi Rao

Artavazd Badalyan, Lance Seefeldt

Steve Scheiner

Tom Chang

Steve Scheiner

Steve Scheiner

Kimberly Hageman

Kimberly Hageman

Lance Seefeldt

Steve Scheiner

Ryan Jackson

Ryan Jackson

Alexander Boldyrev

Lance Seefeldt

Tianbiao Liu

Steve Scheiner

Michael A Christiansen

Kimberly Hageman

Tianbiao Liu

Cheng-Wei Tom Chang

Alexander Boldyrev

Steve Scheiner

Tianbiao Liu

Tianbiao Liu

Alvan Hengge

Alexander Boldyrev

Steve Scheiner

Steve Scheiner

Steve Scheiner

Steve Scheiner

Lance Seefeldt

Cheng-Wei Tom Chang

 Marc L Mansfield

Alexander Boldyrev

Lance Seefeldt

Steve Scheiner

Kimberly Hageman

Cheng-Wei Tom Chang

Alexander Boldyrev

Kimberly Hageman

Alvan Hengge

Alexander Boldyrev

Tianbiao Liu

Steve Scheiner

Tuan Trinh

Tuan Trinh

Steve Scheiner

Lance Seefeldt

Lance Seefeldt

Tianbiao Liu

Yi Rao

Yi Rao

Steve Scheiner

Sean Johnson

Yi Rao

Lance Seefeldt

Lisa Berreau

Alexander Boldyrev

Yi Rao

Steve Scheiner

Sean Johnson

Alexander Boldyrev

Tianbiao Liu

Alexander Boldyrev

Sean Johnson

Yi Rao

Yi Rao

Alexander Boldyrev

Alexander Boldyrev

Yi Rao

Yi Rao

Steve Scheiner

Kimberly Hageman

Lance Seefeldt

Lance Seefeldt

Steve Scheiner

Alexander Boldyrev

Lance Seefeldt

Steve Scheiner

Steve Scheiner

 Marc L Mansfield

Lance Seefeldt

Tuan Trinh

Lance Seefeldt

Steve Scheiner

Alexander Boldyrev

Steve Scheiner

Yi Rao

Tuan Trinh

Lisa Berreau

Yi Rao

Lisa Berreau

Yi Rao

Lisa Berreau

Lance Seefeldt

Ryan Jackson

Ryan Jackson

Ryan Jackson

Marina Popovaa, Tomasz Borowski, Josiah G. D. Elsberg, C. Taylor Dederich, Lisa Berreau

Tong Zhang, Shaun Debow, Fuzhan Song, Yuqin Qian, William R. Creasy, Brendan G. DeLacy, Yi Rao

Tong Zhang, Shaun Debow, Fuzhan Song, Yuqin Qian, William R. Creasy, Brendan G. DeLacy, Yi Rao

Nicholas Dickenson

Hui Fang, Michael J. Wilhelm, Jianqiang Ma, Yi Rao, Danielle L. Kuhn, Zachary Zander, Brendan G. DeLacy, Hai-Lung Dai

Sean J Johnson, Alvan C Hengge, Justin Pinkston, Jihye Jo, Keith J Olsen , Drake Comer , Charsti A Glaittli, J Patrick Loria .

Steve Scheiner

Yohan Dubois, Ricarda Beckmann, Frédéric Bournaud, Hoseung Choi, Julien Devriendt, Ryan Jackson, Sugata Kaviraj, Taysun Kimm, Katarina Kraljic, Clotilde Laigle, Garreth Martin, Min-Jung Park, Sébastien Peiranim, Christophe Pichon, Marta Volonteri and Suky...

Yu-He Xu, Nikolay V. Tkachenko, Ivan A. Popov, Lei Qiao, Alvaro Muñoz-Castro, Alexander I. Boldyrev , Zhong-Ming Sun

Jian Han, Liming Tan, Yanjun Wan, Gang Li, Stephen N. Anderson

Yi Rao

Alexander Boldyrev

Steve Scheiner

Pérez-González, Ana; Yang, Zhi-Yong; Lukoyanov, Dmitriy A.; Dean, Dennis R.; Seefeldt, Lance C.; Hoffman, Brian M.

Pérez-González, Ana; Yang, Zhi-Yong; Lukoyanov, Dmitriy A.; Dean, Dennis R.; Seefeldt, Lance C.; Hoffman, Brian M.

Sean Johnson, Keith J. Olsen

Yi Rao

Lance Seefeldt

Ravindra Uppaluri, Rebecca Chernock, Mena Mansour, Ryan Jackson, Jason Rich, Patrik Pipkorn, Randal C Paniello, Sidharth Puram, Jose P. Zevallos, Donald J. Annino, Laura A. Goguen, Luc Morris, Robert I. Haddad, Glenn J. Hanna, Peter John Oppelt, Lara Dunn...

Justin Pinkston, Jihye Jo, Keith J. Olsen, Drake Comer, Charsti A. Glaittli, J. Patrick Loria*, Sean J. Johnson*, and Alvan C. Hengge

Ruidan Shen, Rory M. Crean, Sean J. Johnson, Shina C. L. Kamerlin, and Alvan C. Hengge*

Kimberly Hageman

Lisa Berreau

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.

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 ...

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

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...

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...

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.

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...

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....

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

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...

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.

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...

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.

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)...

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...

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.

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.

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.

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.....

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.

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

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.

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

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

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

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 < ...

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

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...

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

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.

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.

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

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.

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

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 ...

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

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.

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

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...

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 ...

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, ...

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.

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

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)...

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.

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.

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+...

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...

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...

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 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...

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.

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...

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).

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.

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.

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...

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...

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 ...

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.

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...

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...

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.

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...

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.

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.

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.

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).

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

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...

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.

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).

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.

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

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.

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

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

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.

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.

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.

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.

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

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...

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

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

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.

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...

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

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

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.

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).

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

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

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

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.

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.

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.

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.

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

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

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.

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

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

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

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

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

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.

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

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

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.

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

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

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

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

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.

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

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...

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.

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

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

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

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

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.

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.

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

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...

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...

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...

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

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...

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...

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)...

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.

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

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.

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.

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

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...

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.

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

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.

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.

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.

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.

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...

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.

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.

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...

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...

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).

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

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

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

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.

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.

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...

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....

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.

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

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

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.

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

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).

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.

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.

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

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.

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

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

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.

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

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.

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....

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....

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.

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

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.

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

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 ...

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.

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

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

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

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...

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

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

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.

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

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.

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...

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...