LVPP sigma-profile database

SEMIEMP:Open source code for semiempirical qunatum chemistry calculations

NWChem: Open Source High-Performance Computational Chemistry

Multiscale study of mechanical properties of hydrated calcium silicate with polyethylene aggregates.

NWChem: Open Source High-Performance Computational Chemistry

Chebyshev propagator for RT-TDDFT module in NWChem

Massively parallel electronic structure code for experimentation

Automated NMR Chemical Shift Calculation

Create ensemble-average partial charge input files for NWChem compatible with the GLYCAM force field.

Open source graphical interface to various DFT/Quantum chemistry codes

Automated compilation of NWChem on RHEL, CentOS, and Ubuntu.

Easily submit job inputs to different clusters.

The purpose of this repo is to allow continued development of the Extensible Computational Chemistry Environment (ECCE) which used to be maintained by the PNNL

Run sets of computational chemistry calculations in batch.

Queue for quantum chemistry software.

Singularity Recipe for NWChem

Statistical model(s) for the prediction of NMR one-bond proton-carbon coupling constants to aid in computer assisted structure elucidation. The models are based on quantitative structure property descriptors calculated from mined literature data. Predictions were benchmarked against one-bond proton-carbon values computed via a quantum-mechanical…

NWChem output parser

The purpose of this repo is to allow continued development of the Extensible Computational Chemistry Environment (ECCE) which used to be maintained by the PNNL

YOU ARE IN A MAZE OF TWISTY LITTLE FORTRAN-FLAGS, ALL ALIKE.