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butadiene_nocoupling

example-ci7

forking-workflow-exercise

gau_subs_gau

Interface to get energy, gradient and Hessian as the difference of 2 Gaussians sub-jobs using external kwd

gro_gau_interface

Bash interface to get the energy, gradient, Hessian and dipole derivatives from Gromacs into a Gaussian run using the External keyword

gromacs

gromacs git repository

pmf_profile_biphasic_system

Modelling mithocondrial uptake by simulating 3-phenol phosphonium derivatives in biphasis (octanol:H2O) systems using QM/MM

recipe

refdata

Benchmark data for density-functional theory method development.

sonatak.github.io

Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes

tfm_scripts

Setting up methodologies to model spectroscopical parameters for BCR in PS2 using QM/MM multiscale approaches with biological systems approach

tfm_tccm

Python and Shell scripts for data analysis/inputs generating, modifications

word-count