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Publications in Theoretical Chemistry

Mechanism and Kinetics for Both Thermal and Electrochemical Reduction of N2 Catalysed by Ru(0001) Based on Quantum Mechanics

Physical Chemistry Chemical Physics

Theoretical Chemistry

English

Lysozyme Encapsulated Gold Nanoclusters: Effects of Cluster Synthesis on Natural Protein Characteristics

Physical Chemistry Chemical Physics

Theoretical Chemistry

English

Surface Redox Chemistry and Mechanochemistry of Insulating Polystyrene Nanospheres

Physical Chemistry Chemical Physics

Theoretical Chemistry

English

CN Stretching Vibration of 5-Cyanotryptophan as an Infrared Probe of Protein Local Environment: What Determines Its Frequency?

Physical Chemistry Chemical Physics

Theoretical Chemistry

English

Proton Transfer Dynamics Modified by CH-stretching Excitation

Physical Chemistry Chemical Physics

Theoretical Chemistry

English

First-Principles Anharmonic Quantum Calculations for Peptide Spectroscopy: VSCF Calculations and Comparison With Experiments

Physical Chemistry Chemical Physics

Theoretical Chemistry

English

Deprotonation of Formic Acid in Collisions With a Liquid Water Surface Studied by Molecular Dynamics and Metadynamics Simulations

Physical Chemistry Chemical Physics

Theoretical Chemistry

English

Ionic Liquids and Deep Eutectic Solvents for Lignocellulosic Biomass Fractionation

Physical Chemistry Chemical Physics

Theoretical Chemistry

English

How to Calculate Charge Mobility in Molecular Materials From Surface Hopping Non-Adiabatic Molecular Dynamics - Beyond the Hopping/Band Paradigm

Physical Chemistry Chemical Physics

Theoretical Chemistry

English

Photolysis, OH Reactivity and Ozone Reactivity of a Proxy for Isoprene-Derived Hydroperoxyenals (HPALDs)

Physical Chemistry Chemical Physics

Theoretical Chemistry

English