Oxidase Catalysis via Aerobically Generated Hypervalent Iodine Intermediates

Fine-tuning the Optoelectronic Properties of Borophene by Strain

Bond-length distributions for ions bonded to oxygen: Results for the lanthanides and actinides and discussion of the f-block contraction

Bond-length distributions for ions bonded to oxygen: Metalloids and post-transition metals

Mean bond-length variations in crystals for ions bonded to oxygen

Bond-length distributions for ions bonded to oxygen: Results for the non-metals and discussion of lone-pair stereoactivity and the polymerization of PO4

A common mechanism links activities of butyrate in the colon

CHEMICAL BONDS DISSOCIATION ENERGY

Binding Modes of Ligands Using Enhanced Sampling (BLUES): Rapid Decorrelation of Ligand Binding Modes Using Nonequilibrium Candidate Monte Carlo

Unravelling the nature of glyphosate binding to goethite surfaces by ab initio molecular dynamics simulations

Co-planar two-dimensional Metal-Insulator-Semiconductor Capacitor: Numerical study of the device electrostatics.

Transition probability approach for direct calculation of coefficients of Configuration Interaction wave function

On the trustability of semi-empirical methods to the calculation of gas phase formation enthalpies of inorganic compounds containing heavy metals: tin borates

Relativistic contribution: an electronic explanation to the thermal disproportionation of PtF5

On the reliability of volume-based thermodynamics for inorganic-organic salts and coordination compounds with uncharged ligands

Explaining the magnetism of gold

Bacterial detection and differentiation via direct volatile organic compound sensing with surface enhanced Raman spectroscopy

Electron-phonon coupling and polaron mobility in hybrid perovskites from first-principles

Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model

Mapping the “Extra Solvent Power, ESP” of Ionic Liquids for Monomers, Polymers and Globular Nanoparticles

An Efficient Implementation of the Nwat-MMGBSA Method to Rescore Docking Results in Medium-Throughput Virtual Screenings

Inhibition of NGLY1 inactivates the transcription factor Nrf1 and potentiates proteasome inhibitor cytotoxicity

Affinity of Metal Ions Incorporated Bentonite for Enantiomeric Interactions with Alanine

A minimalist approach to protein identification

Ethynamine - Ketenimine - Acetonitrile - Rearrangements: A computational Study of Flash Vacuum Pyrolysis Processes

Facile Fabrication of Ultralow-Density Transparent Boehmite Nanofiber Cryogel Monoliths and Their Application in Volumetric Three-Dimensional Displays

Kinetic assessment of the simultaneous hydrodesulfurization of dibenzothiophene and the hydrogenation of diverse polyaromatic structures

Electrochemical Cell Equipment for Salinity Gradient Power Generation

Quasi-linear dependence of Coulomb forces on coupling strength parameter in the non-relativistic electronic Schrödinger equation and its consequences in Hund’s rule, Mølle -Plesset perturbation- , virial - , Hohenberg-Kohn - and Koopmans theorem

Generalization of Brillouin theorem for the non-relativistic electronic Schrödinger equation in relation to coupling strength parameter, and its consequences in single determinant basis sets for configuration interactions

Analytic evaluation of Coulomb integrals for one, two and three-electron distance operators

CO adsorption on graphite-like ZnO bilayers supported on Cu(111), Ag(111) and Au(111) surfaces

Kinetic Solvent Effects in Organic Reactions

What are the ranges and basis of auxeticity in the phases of cellulose microfibrils?

Chitosan/PVA/Starch ternary film with Ilex paraguariensis hydroalcoholic extract as antimicrobial active package for chilly beef

Relaxed structure of typical nitro explosives in the excited state: observation and implication

Findings on the Chemical Rotation of Light