React

Studies into reactivity of e.g. transition-metal complexes

Coordinates (Cart, Zmat, delocal)
Constraints ⋅ GeomOpt ⋅ LinearTransit ⋅ MECP ⋅ TSsearch ⋅ Benchmarks (reproducible science)

Theorize

Density Functional Approximations, Solvation, Multi-level schemes

DFAs ⋅ DFT-Poll ⋅ Polarizable ⋅ QM/MM ⋅ QM/QM ⋅ Solvation

FAQ

Everything you always wanted to know about...

MSXC ⋅ ADF/AMS ⋅ Linux/Unix ⋅ Scripts ⋅ Open Science ⋅ Orienting molecules

Measure

Dry-lab spectroscopy studies

EPR ⋅ IR ⋅ Isotope effects ⋅ Mossbauer ⋅ NMR ⋅ rRaman