Useful Links

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

• IQmol (molecules)
• Avogadro (molecules)
• Molden (molecules)
• CYLview (molecues)
• Mercury (crystals)
• Gabedit

Various codes and scripts

• from David Glowacki
• from Marcel Swart
• from Rob Paton, as well as ALFABET (ML BDE predictor)
• chemical graph theory library for JavaScript
• molcloud from Andrew White

Blogs

• Computational Chemistry Highlights
• Computational Organic Chemistry by Steven Bachrach
• Computational Chemistry Daily by Jan Jensen
• The Valence Kjell by Kjell Jorner
• Dr. Joaquin Barroso’s blog
• TOC ROFL
• Compound Interest
• Chemistry Bumper Cars by Marshall Brennan
• Henry Rzepa’s blog
• Practical Cheminformatics
• Macs in Chemistry
• Nextmol
• SilicoStudio by David Abbasi

General

• Energy units converter
• Williams’ Tables of Aqueous pK_aValues
• Acidity-Basicity Data (pK_a 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)

Materials

• 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

Teaching

• Shareable online whiteboard
• Interactive presentation

Predictors

• Solubility
• BDE (ALFABET)