Useful Links
Group’s GitHub with in-house codes.
Group’s internal Wiki with the starting manual, instructions, protocols, etc.
General
- Basis set exchange
- Density Functionals from the Truhlar Group
- Computational Chemistry Comparison and Benchmark DataBase
- Computational Chemistry List
Software manuals
- SCM (ADF, BAND, etc.)
- Gaussian 16; how to achieve SCF convergence
- QChem
- Artaios
- Siesta, tutorials
- OpenMX (periodic DFT, NEGF-DFT)
- Gollum
- ICODE (gDFTB, etc.)
- WanT
- Matdcal
- FHI-aims
- XMVB (valence bond theory)
- MonaLisa (optimizer for molecules and extended systems)
- Densitizer
- AIMAII (QTAIM analyses of molecular systems)
- GROMACS tutorial in Jupyter notebook
Visualisation
Various codes and scripts
- from David Glowacki
- from Marcel Swart
- from Michelle Coote
- from Rob Paton, as well as ALFABET (ML BDE predictor)
- chemical graph theory library for JavaScript
- molcloud from Andrew White
- Energy units converter
- Williams’ Tables of Aqueous pKaValues
- Acidity-Basicity Data (pKa Values) in Nonaqueous Solvents
- Bordwell pKa Table (Acidity in DMSO)
- Theory of Proton-Coupled Electron Transfer by Sharon Hammes-Schiffer
- Various standardised data on Wired Chemist
- Mayr’s relativity scales (nucleo- and electrophiles)
- Surface Explorer
- Cambridge Structural Database
- The Materials Project
- Open Materials Database
- Open Quantum Materials Database
- NOMAD Repository
- Quantum machine – a collection of useful resources (datasets, benchmarks, etc.) for accelerating the development of a “quantum machine” that can quickly and accurately simulate quantum-chemical systems from first principles.
- Molecular Magnetism Web
- Potentials of common reference electrodes and a calculator to convert potentials to another reference electrode
- Carbon Potentials – an interactive online tool for comparing carbon interatomic potentials
- Tables of 17 plane symmetry groups
- Computational Chemistry Highlights
- Computational Organic Chemistry by Steven Bachrach
- Computational Chemistry Daily by Jan Jensen
- Dr. Joaquin Barroso’s blog
- TOC ROFL
- Compound Interest
- Chemistry Bumper Cars by Marshall Brennan
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