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@openmopac
MOPAC openmopac
Molecular Orbital PACkage
@schuurman-group
Schuurman Group schuurman-group
Repositories written and maintained by the Schuurman group
@coltonbh
Colton Hicks coltonbh

San Francisco, CA

@mtzgroup
Martinez Group mtzgroup
Code for the Martinez Group at Stanford University

Pale blue dot

@ak-ustutt
Andreas Koehn ak-ustutt
@1234zou
jxzou 1234zou

Xiamen, China

@pyflosic
pyflosic pyflosic
Python-based Fermi-Löwdin orbital self-interaction correction (FLO-SIC)

Freiberg, Germany

@PACChem
PACChem PACChem
NOTICE: REPOSITORIES HAVE MOVED TO A NEW GITHUB PAGE. PLEASE SEE https://github.com/Auto-Mech
@igor-1982
igor-1982
@m-stack-org
M-Stack m-stack-org
Modelling of Materials and Molecules with Machine Learning
@BoothGroup
BoothGroup
@yaoyi92
Yi Yao yaoyi92

UNC-Chapel Hill Chapel Hill

@molssi-seamm
MolSSI SEAMM molssi-seamm
Simulation Environment for Atomistic and Molecular Modeling
@ExaChem
ExaChem

United States of America

@PARSEC-real-space-code
PARSEC-real-space-code
@bruceravel
Bruce Ravel bruceravel

Upton, NY

@BERTHA-4c-DKS
BERTHA 4c-DKS group BERTHA-4c-DKS
@QChASM
Q-ChASM: Quantum Chemistry Automation and Structure Manipulation QChASM
Tools for automating computational quantum chemistry workflows

University of Georgia

@romankempt
Roman Kempt romankempt
@danielguterding
Daniel Guterding danielguterding
Professor of Applied Mathematics at TH Brandenburg

Brandenburg an der Havel, Germany

@cresset-group
Cresset cresset-group

United Kingdom

@BioSIM-Research-Group
BioSIM BioSIM-Research-Group

Biomolecular SIMulations Research Group Faculty of Medicine - University of Porto, Portugal

@m-a-d-n-e-s-s
m-a-d-n-e-s-s
@insilichem
InsiliChem insilichem
Computational solutions for chemobiotechnology

Universitat Autònoma de Barcelona, Spain

@dkhan42
Danish Khan dkhan42
@jensengroup
Jensen Group jensengroup
Jan H. Jensen Research Group of the Department of Chemistry, University of Copenhagen

University of Copenhagen

@west-code-development
west-code-development
@MineralsCloud
Minerals Cloud MineralsCloud
Investigates minerals in the cloud

Columbia University, New York, NY, USA

@evangelistalab
The Evangelista Lab evangelistalab
@QC-Edu
QC-Edu QC-Edu
Quantum (and theoretical) chemistry classroom
@shankar1729
Ravishankar Sundararaman shankar1729
Lead developer of JDFTx, open-source software for joint density functional theory. Associate Professor in Materials Science and Engineering at RPI.

Rensselaer Polytechnic Institute Troy, NY

@antvis
AntV Visualization Team antvis
Visualize Data with Vitality 让数据栩栩如生

Hangzhou, China

@ifilot
Ivo Filot ifilot
👋 Hello! Theoretical & computational chemist 🧪 working in heterogeneous catalysis and retro 👾 computer hobbyist.

Eindhoven University of Technology Eindhoven, The Netherlands

@abelcarreras
Abel Carreras abelcarreras

Multiverse Computing Donostia-San Sebastian (Spain)

@materialsproject
Materials Project materialsproject

1 Cyclotron Rd, Berkeley CA 94720

@molpro
molpro
@HoyLab-Rowan
Hoy Research Group HoyLab-Rowan

Rowan University

@teorth
teorth
@Chengcheng-Xiao
Chengcheng Xiao Chengcheng-Xiao
Postdoctoral researcher @ Imperial College London. Predicting how electrons move since 2016. Currently working on ONETEP.

Imperial College London London, United Kingdom

@xmqin
xmqin
@pola-rs
Polars pola-rs
Dataframes powered by a multithreaded, vectorized query engine, written in Rust

Netherlands

@luechow-group
Lüchow Group luechow-group
Theoretical Chemistry, RWTH Aachen University

Aachen, Germany

@pbloechl
Peter Bloechl pbloechl
Prof. Theor. Physics, TU Clausthal; Habil. TU Wien; IBM Research (Yorktown Heights and Ruschlikon); MPI Stuttgart; Karlsruhe U.

Clausthal University of Technology Leibnizstr. 10, Clausthal-Zellerfeld, Germany

@KoehnLab
KoehnLab
@RMGDFT
RMGDFT RMGDFT
@grimme-lab
Grimme lab grimme-lab
Quantum chemistry software - Made in Bonn.

University of Bonn

@paduagroup
Padua Group paduagroup
Ionic Liquids Group @ ENS de Lyon

Lyon, France

@leelasd
Leela S. Dodda leelasd
Drug Discovery@NimbusTx. Previously at VantAI & SiliconTx (Roivant companies). Yale@2018.

Yale University United States

@NFDI4Chem
NFDI4Chem NFDI4Chem
NFDI4Chem – Chemistry Consortium in the NFDI

Germany

@thunder-dft
FIREBALL2020 DFT Development Group thunder-dft
This is the group that develops the FIREBALL2020 DFT package. FIREBALL2020 is a complete rewrite of the FIREBALL package that originated in 2000.

Hong Kong

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