Lessons on O2 and NO bonding to heme from ab initio multireference/multiconfiguration and DFT calculations

Preface for the Inorganic Chemistry Forum: The Coordination Chemistry of Nitric Oxide and Its Significance for Metabolism, Signaling, and Toxicity in Biology

(2010) Nicolai Lehnert et al.   INORGANIC CHEMISTRY

Electronic Structure and Dynamics of Nitrosyl Porphyrins

(2010) W. Robert Scheidt et al.   INORGANIC CHEMISTRY

Electronic Structure of Heme-Nitrosyls and Its Significance for Nitric Oxide Reactivity, Sensing, Transport, and Toxicity in Biological Systems

(2010) Lauren E. Goodrich et al.   INORGANIC CHEMISTRY

Multiple Low-Lying States for Compound I of P450camand Chloroperoxidase Revealed from Multireference Ab Initio QM/MM Calculations

(2010) Hui Chen et al.   Journal of Chemical Theory and Computation

Significant van der Waals Effects in Transition Metal Complexes

(2010) Per E. M. Siegbahn et al.   Journal of Chemical Theory and Computation

Electronic Structure of Selected {FeNO}7Complexes in Heme and Non-Heme Architectures: A Density Functional and Multireference ab Initio Study

(2010) Mariusz Radoń et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Exchange-enhanced reactivity in bond activation by metal–oxo enzymes and synthetic reagents

(2010) Sason Shaik et al.   Nature Chemistry

Heme Oxygenase Reveals Its Strategy for Catalyzing Three Successive Oxygenation Reactions

(2009) Toshitaka Matsui et al.   ACCOUNTS OF CHEMICAL RESEARCH

QM/MM Methods for Biomolecular Systems

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

P450 Enzymes: Their Structure, Reactivity, and Selectivity—Modeled by QM/MM Calculations

(2009) Sason Shaik et al.   CHEMICAL REVIEWS

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

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

Density functional theory for transition metals and transition metal chemistry

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

Free Energies of Chemical Reactions in Solution and in Enzymes with Ab Initio Quantum Mechanics/Molecular Mechanics Methods

(2008) Hao Hu et al.   Annual Review of Physical Chemistry

Binding of CO, NO, and O2to Heme by Density Functional and Multireference ab Initio Calculations

(2008) Mariusz Radoń et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Not Innocent: Verdict from Ab Initio Multiconfigurational Second-Order Perturbation Theory on the Electronic Structure of Chloroiron Corrole

(2008) Björn O. Roos et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Nature of the Fe−O2Bonding in Oxy-Myoglobin: Effect of the Protein

(2008) Hui Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY