The coupled-cluster description of electronic structure: perspectives for bioinorganic chemistry

Analysis of Reaction Channels for Alkane Hydroxylation by Nonheme Iron(IV)-Oxo Complexes

(2010) Caiyun Geng et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Spin Coupling in Roussin’s Red and Black Salts

(2010) Kathrin H. Hopmann et al.   CHEMISTRY-A EUROPEAN JOURNAL

An enquiry into theoretical bioinorganic chemistry: How heuristic is the character of present-day quantum chemical methods?

(2010) Maren Podewitz et al.   FARADAY DISCUSSIONS

Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations

(2010) Johannes M. Dieterich et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate computational thermochemistry from explicitly correlated coupled-cluster theory

(2010) Wim Klopper et al.   THEORETICAL CHEMISTRY ACCOUNTS

Local explicitly correlated coupled-cluster methods: Efficient removal of the basis set incompleteness and domain errors

(2009) Thomas B. Adler et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis

(2009) Frank Neese et al.   JOURNAL OF CHEMICAL PHYSICS

Simplified CCSD(T)-F12 methods: Theory and benchmarks

(2009) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS

NO Bonding to Heme Groups: DFT and Correlated ab Initio Calculations

(2009) Julianna Oláh et al.   JOURNAL OF PHYSICAL CHEMISTRY A