GitHub

PySOC - Calculation of Spin-Orbit Coupling

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 ...
C&EN

Density Functional Theory for Molecular and Periodic Systems in TURBOMOLE: Theory, Implementation, and Applications

Otto Schott Institute of Materials Research, Friedrich Schiller University Jena, Löbdergraben 32, 07743 Jena, Germany Department of Chemical Engineering, Indian Institute of Science, Bengaluru, ...
C&EN

DFT-CES2: Quantum Mechanics Based Embedding for Mean-Field QM/MM of Solid–Liquid Interfaces

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 ...
GitHub

RT TDDFT

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 ...
Europe PMC

The Dalton quantum chemistry program system.

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Europe PMC

MNE software for processing MEG and EEG data.

Magnetoencephalography and electroencephalography (M/EEG) measure the weak electromagnetic signals originating from neural currents in the brain. Using these signals to characterize and locate brain ...