Spin states of (bio)inorganic systems: Successes and pitfalls

The Origins of Dramatic Axial Ligand Effects: Closed-Shell MnVO Complexes Use Exchange-Enhanced Open-Shell States to Mediate Efficient H Abstraction Reactions

(2012) Deepa Janardanan et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: current limits and perspectives

(2012) Tibor András Rokob et al.   DALTON TRANSACTIONS

Low-Energy States of Manganese–Oxo Corrole and Corrolazine: Multiconfiguration Reference ab Initio Calculations

(2012) Hailiang Zhao et al.   INORGANIC CHEMISTRY

A High-Spin Iron(IV)–Oxo Complex Supported by a Trigonal Nonheme Pyrrolide Platform

(2012) Julian P. Bigi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Oxidative Decarboxylation of Benzilic Acid by a Biomimetic Iron(II) Complex: Evidence for an Iron(IV)-Oxo-Hydroxo Oxidant from O2

(2011) Sayantan Paria et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Subtle effects control the polymerisation mechanism in α-diimine iron catalysts

(2011) Mikael P. Johansson et al.   DALTON TRANSACTIONS

A Multi-Objective Approach to Force Field Optimization: Structures and Spin State Energetics of d6 Fe(II) Complexes

(2011) Christopher M. Handley et al.   Journal of Chemical Theory and Computation

A multi-scale approach to spin crossover in Fe(ii) compounds

(2011) Marcel Swart et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Capturing the spin state diversity of iron(III)-aryl porphyrins: OLYP is better than TPSSh

(2010) Marrigje M. Conradie et al.   JOURNAL OF INORGANIC BIOCHEMISTRY

Spin-State-Corrected Gaussian-Type Orbital Basis Sets

(2010) Marcel Swart et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Crystal Structure of a High-Spin Oxoiron(IV) Complex and Characterization of Its Self-Decay Pathway

(2010) Jason England et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An In Silico Design Tool for Fe(II) Spin Crossover and Light-Induced Excited Spin State-Trapped Complexes

(2010) Robert J. Deeth et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Formation, Structure, and EPR Detection of a High Spin FeIV—Oxo Species Derived from Either an FeIII—Oxo or FeIII—OH Complex

(2010) David C. Lacy et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2010) Sason Shaik et al.   Nature Chemistry

A Synthetic High-Spin Oxoiron(IV) Complex: Generation, Spectroscopic Characterization, and Reactivity

(2009) Jason England et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Spin crossover in Fe(II) complexes: An ab initio study of ligand σ-donation

(2009) Alex Domingo et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A new all-round density functional based on spin states and S[sub N]2 barriers

(2009) Marcel Swart et al.   JOURNAL OF CHEMICAL PHYSICS

Density functional theory for transition metals and transition metal chemistry

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

Spin-state splittings of iron(II) complexes with trispyrazolyl ligands

(2009) Mireia Güell et al.   POLYHEDRON

Molecular modelling for transition metal complexes: Dealing with d-electron effects

(2008) Robert J. Deeth et al.   COORDINATION CHEMISTRY REVIEWS

Accurate Spin-State Energies for Iron Complexes

(2008) Marcel Swart   Journal of Chemical Theory and Computation

Importance of the Basis Set for the Spin-State Energetics of Iron Complexes

(2008) Mireia Güell et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The chemistry and biochemistry of heme c: functional bases for covalent attachment

(2008) Sarah E. J. Bowman et al.   NATURAL PRODUCT REPORTS