News
News
\(Run To Find Marcel\)

React

React: energy profile
Studies into reactivity of e.g. transition-metal complexes

Coordinates (Cart, Zmat, delocal)
ConstraintsGeomOptLinearTransitMECPTSsearchBenchmarks (reproducible science)

Theorize

Theory: DFA enhancement factor
Density Functional Approximations, Solvation, Multi-level schemes

DFAsDFT-PollPolarizableQM/MMQM/QMSolvation

FAQ

FAQ: questions
Everything you always wanted to know about...

MSXCADF/AMSLinux/UnixScriptsOpen Science

Measure

React: energy profile
Dry-lab spectroscopy studies

EPRIRIsotope effectsMossbauerNMRrRaman