Python Cyclic Voltammetry Simulator based on MECSim
CDFT Development Branch for CP2K
A Python library for calculating electronic states and vibronic energy gaps using a phase space framework, ensuring higher accuracy and momentum conservation in quantum chemistry simulations.
Batch electron-transfer pathway analysis over MD trajectories — drives the VMD Pathways plugin frame by frame, in parallel. Linux only.
Feature additions to CP2K-6.1
This code package simulates the time evolution of a multi-site electron transfer chain, with quantum yield, energy efficiency, and rate matrices as key outputs. The simulation models the rates and population dynamics of multi-step hopping with inter-cofactor separations and driving forces (ΔG) as input parameters.
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