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

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Restrained optimization of broken-symmetry determinants

(2009) Carmen Herrmann et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

High-performance ab initio density matrix renormalization group method: Applicability to large-scale multireference problems for metal compounds

(2009) Yuki Kurashige et al.   JOURNAL OF CHEMICAL PHYSICS

Monoiron Hydrogenase Catalysis: Hydrogen Activation with the Formation of a Dihydrogen, Fe−Hδ−···Hδ+−O, Bond and Methenyl-H4MPT+Triggered Hydride Transfer

(2009) Xinzheng Yang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Density functional theory for transition metals and transition metal chemistry

(2009) Christopher J. Cramer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Spin–Spin interactions in polynuclear transition-metal complexes

(2008) Maren Podewitz et al.   CHEMICAL PHYSICS LETTERS

Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling

(2008) Frank Neese   COORDINATION CHEMISTRY REVIEWS

Density matrix renormalization group calculations on relative energies of transition metal complexes and clusters

(2008) Konrad H. Marti et al.   JOURNAL OF CHEMICAL PHYSICS

The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems

(2008) Per Åke Malmqvist et al.   JOURNAL OF CHEMICAL PHYSICS

Kinetic-Quantum Chemical Model for Catalytic Cycles: The Haber−Bosch Process and the Effect of Reagent Concentration

(2008) Sebastian Kozuch et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Kemp elimination catalysts by computational enzyme design

(2008) Daniela Röthlisberger et al.   NATURE

De Novo Computational Design of Retro-Aldol Enzymes

(2008) L. Jiang et al.   SCIENCE

Revealing the structure of the Mn-cluster of photosystem II by X-ray crystallography

(2007) J BARBER et al.   COORDINATION CHEMISTRY REVIEWS

Quantum chemical studies of molecules incorporating a Cu2O22+ core

(2007) Benjamin F. Gherman et al.   COORDINATION CHEMISTRY REVIEWS