Aravind Asthagiri is Associate Professor at the Ohio State University. His research interests include the application of atmoistic simulations to examine and rationally design novel materals. Michael Janik is assistant Professor of Chemical Engineering at Penn State University. His current research employs computational methods to understand and design catalysts for alternative energy conversion systems.
Inhaltsangabe
Charge transfer or reactive potentials Ab initio thermodynamics First-principles based microkinetic modelling Adaptive kinetic Monte Carlo Computational catalyst screening Enantioselective catalysis Dynamics of Surface Reactions Advances in DFT functionals for catalysis Modelling highly correlated systems in heterogeneous catalysis
Charge transfer or reactive potentials Ab initio thermodynamics First-principles based microkinetic modelling Adaptive kinetic Monte Carlo Computational catalyst screening Enantioselective catalysis Dynamics of Surface Reactions Advances in DFT functionals for catalysis Modelling highly correlated systems in heterogeneous catalysis
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