Now updated to Python3.0! PySOC is a program, library, and interface to calculate spin-orbit coupling (SOC) between singlet ground states/excited states and triplet excited states. PySOC currently ...

The chemical reactions in heterogeneous catalysis occur at the interface between two different phases of matter. In electrocatalysis, particular emphasis is placed on the solid–liquid interface, which ...

Real-time time-dependent density functional theory (RT-TDDFT) is a DFT-based approach to electronic excited states based on integrating the time-dependent Kohn-Sham (TDKS) equations in time. The ...

Department of Chemistry, Nanoscience Center, University of Jyväskylä, P.O. Box 35 (YN), FI-40014 Jyväskylä, Finland ...