2020 Departmental Publications

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.