![]() "Subtle Changes in Hydrogen Bond Orientation Result in Glassification of Carbon Capture Solvents." Physical Chemistry Chemical Physics 22, no. "Electrocatalytic Hydrogenation of Biomass-Derived Organics: A review." Chemical Reviews 120, no. "Influence of Ag metal dispersion on the thermal conversion of ethanol to butadiene over Ag-ZrO2/SiO2 catalysts." Journal of Catalysis 386. "Environment of Metal-O-Fe Bonds Enabling High Activity in CO2 Reduction on Single Metal Atoms and on Supported Nanoparticles." Journal of the American Chemical Society 143, no. "Hydrogen bonding enhances the electrochemical hydrogenation of benzaldehyde in the aqueous phase." Angewandte Chemie International Edition 60, no. "Activity of Cu-Al-oxo extra-framework clusters for selective methane oxidation on Cu exchanged zeolites." JACS Au 1, no. "Surface Density Dependent Catalytic Activity of Single Palladium Atoms Supported on Ceria." Angewandte Chemie International Edition 60, no. ![]() "Binding and Stability of MgO Monomers on Anatase TiO2(101)." Journal of Chemical Physics 154, no. "First-principle investigation on catalytic hydrogenation of benzaldehyde over Pt-group metals." Catalysis Today 388-389. "Ab initio molecular dynamics with enhanced sampling in heterogeneous catalysis." Catalysis Science & Technology 12, no. "Assessing entropy for catalytic processes at complex reactive interfaces." In Annual Reports in Computational Chemistry, edited by D.A. "Advanced theory and simulation to guide the development of CO2 capture solvents." ACS Omega 7, no. "Activation of Lattice and Adatom Oxygen by Highly Stable Ceria-supported Cu Single Atoms." ACS Catalysis 12, no. "Impact of functional groups on the electrocatalytic hydrogenation of aromatic carbonyls to alcohols." Catalysis Today 397-399. in Science, Pusan National University, South Korea ![]() I developed variety of codes to calculate statistical properties of system at a given temperature and/or pressure condition. To analyze obtained data from simulations, I apply statistical mechanical techniques to calculate various properties which can be directly compared with experimental observations. To understand the properties of different systems such as clusters, bulk solid, porous materials, heterophase materials at different conditions of temperatures and pressures, ab initio molecular dynamics simulations and/or ab initio electronic structure calculations are employed. I have been working in the field of computational physics which includes studies of catalysis, CO2 sequestration, nuclear waste disposal, clusters, high pressure physics, etc.
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