Revisiting the role of exact exchange in DFT spin-state energetics of transition metal complexes

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

(2012) Marcel Swart   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A B3LYP-DBLOC empirical correction scheme for ligand removal enthalpies of transition metal complexes: parameterization against experimental and CCSD(T)-F12 heats of formation

(2012) Thomas F. Hughes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

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

(2011) Sason Shaik et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Studies on Mononuclear First-Row Transition-Metal Systems

(2011) Steven Vancoillie et al.   Journal of Chemical Theory and Computation

Can DFT Accurately Predict Spin Densities? Analysis of Discrepancies in Iron Nitrosyl Complexes

(2011) Katharina Boguslawski et al.   Journal of Chemical Theory and Computation

Unique Structural and Electronic Features of Perferryl–Oxo Oxidant in Cytochrome P450

(2011) Hiroshi Isobe et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Step beyond the Feltham–Enemark Notation: Spectroscopic and Correlatedab InitioComputational Support for an Antiferromagnetically Coupled M(II)–(NO)−Description of Tp*M(NO) (M = Co, Ni)

(2011) Neil C. Tomson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Performance of CASPT2 and DFT for Relative Spin-State Energetics of Heme Models

(2010) Steven Vancoillie et al.   Journal of Chemical Theory and Computation

Correcting Systematic Errors in DFT Spin-Splitting Energetics for Transition Metal Complexes

(2010) Thomas F. Hughes 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

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

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

Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed

(2009) John P. Perdew et al.   Journal of Chemical Theory and Computation

MOLCAS 7: The Next Generation

(2009) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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

Density functional localized orbital corrections for transition metals

(2008) David Rinaldo et al.   JOURNAL OF CHEMICAL PHYSICS

Relative energy of the high-(T2g5) and low-(A1g1) spin states of the ferrous complexes [Fe(L)(NHS4)]: CASPT2 versus density functional theory

(2008) Kristine Pierloot et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Spin-State Energies for Iron Complexes

(2008) Marcel Swart   Journal of Chemical Theory and Computation

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