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Ab Initio Methods in First-Row Transition Metal Chemistry

EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (2022)

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Summary: Stochastic-CASSCF and DMRG procedures were used to quantify the role of electron-correlation mechanisms in an Fe-porphyrin model system. The development of a Stochastic Generalized Active Space Self-Consistent Field method allowed for further assessment of the pi backdonation stabilizing effect. Excitations between metal and ligand orbitals were selectively removed, leading to a quantitative measure of the correlation-enhanced pi backdonation in the triplet state.

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Relative stability among intermediate structures in S2 state of CaMn4O5 cluster in PSII by using hybrid-DFT and DLPNO-CC methods and evaluation of magnetic interactions between Mn ions

K. Miyagawa et al.

Summary: Full geometry optimization of all S-2 intermediates in the OEC of PSII was conducted using UB3LYP-D3/Def2-TZVP with COSMO solvation effects. Relative stability among the intermediate structures was investigated by hybrid-DFT and DLPNO-CC methods, leading to successful identification of the most stable spin structures. The calculated results, in accordance with recent EXAFS results, elucidated the molecular structures in the S-2 state.

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Machine Learning-Assisted Selection of Active Spaces for Strongly Correlated Transition Metal Systems

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Sulfur-Containing Analogues of the Reactive [CuOH]2+ Core

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Experimental and Theoretical Evidence for an Unusual Almost Triply Degenerate Electronic Ground State of Ferrous Tetraphenylporphyrin

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INORGANIC CHEMISTRY (2021)

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Redox Isomerism in the S3 State of the Oxygen-Evolving Complex Resolved by Coupled Cluster Theory

Maria Drosou et al.

Summary: The debate over the electronic and geometric structures of the water-oxidizing complex of photosystem II before dioxygen evolution is ongoing. Recent studies have presented contradictory redox formulations for the Mn4CaOx cofactor in the S-3 state, leading to uncertainty about the O-O bond formation in the catalytic cycle. By employing advanced theoretical calculations, researchers were able to evaluate different models for the S-3 state of the oxygen-evolving complex and assess the accuracy of lower-level theoretical approaches.

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Energetics of [Fe(NCH)6]2+ Via CASPT2 Calculations: A Spin-Crossover Perspective

Mikael Kepenekian et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)

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Article Chemistry, Physical

Configuration-Driven Unitary Group Approach for Generalized Van Vleck Variant Multireference Perturbation Theory

Wanyi Jiang et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2009)

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Article Chemistry, Physical

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

Julianna Olah et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2009)

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Article Chemistry, Physical

Reaction Mechanism of Manganese Superoxide Dismutase Studied by Combined Quantum and Molecular Mechanical Calculations and Multiconfigurational Methods

Martin Srnec et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2009)

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Article Chemistry, Physical

Study of energetics of end-on and side-on peroxide coordination in ligated Cu2O2 models with state-specific equation of motion coupled cluster method

Liguo Kong et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2008)

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Article Chemistry, Physical

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

Per Ake Malmqvist et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

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Article Chemistry, Physical

Orbital optimization in the density matrix renormalization group, with applications to polyenes and ß-carotene

Debashree Ghosh et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

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Article Chemistry, Physical

The density matrix renormalization group self-consistent field method: Orbital optimization with the density matrix renormalization group method in the active space

Dominika Zgid et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

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Article Chemistry, Physical

Assessing the performance of density functional theory for the electronic structure of metal-salens:: The 3d0-metals

John S. Sears et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2008)

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Article Chemistry, Physical

Binding of CO, NO, and O2 to Heme by Density Functional and Multireference ab Initio Calculations

Mariusz Radon et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2008)

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Article Chemistry, Physical

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

Bjorn O. Roos et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2008)

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A simple and efficient CCSD(T)-F12 approximation

Thomas B. Adler et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

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Review Chemistry, Physical

Quantitative computational thermochemistry of transition metal species

Nathan J. DeYonker et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

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Article Chemistry, Physical

On the universality of the long-/short-range separation in multiconfigurational density-functional theory

Emmanuel Fromager et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

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Article Chemistry, Physical

Understanding the kinetics of spin-forbidden chemical reactions

Jeremy N. Harvey

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)

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Article Chemistry, Physical

Relative energy of the high-(5T2g) and low-(1A1g) spin states of [Fe(H2O)6]2+, [Fe(NH3)6]2+, and [Fe(bpy)3]2+:: CASPT2 versus density functional theory

Kristine Pierloot et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

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Article Chemistry, Physical

Two new unitary-invariant and size-consistent perturbation theoretical approaches to the electron correlation energy

Reinhold F. Fink

CHEMICAL PHYSICS LETTERS (2006)

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Article Biochemistry & Molecular Biology

Transition metal spin state energetics and noninnocent systems: challenges for DFT in the bioinorganic arena

Abbik Ghosh

JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY (2006)

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Electronic configuration of high-spin imidazole-ligated iron(II) octaethylporphyrinates

Canjiang Hu hu et al.

INORGANIC CHEMISTRY (2006)

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Review Chemistry, Physical

Theoretical models on the Cu2O2 torture track:: Mechanistic implications for oxytyrosinase and small-molecule analogues

CJ Cramer et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2006)

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Ab initio study of the O2 binding in dicopper complexes

MF Rode et al.

THEORETICAL CHEMISTRY ACCOUNTS (2005)

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Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes

S Shaik et al.

CHEMICAL REVIEWS (2005)

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Energy-consistent pseudopotentials for group 11 and 12 atoms: adjustment to multi-configuration Dirac-Hartree-Fock data

D Figgen et al.

CHEMICAL PHYSICS (2005)

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Electronic configuration assignment and the importance of low-lying excited states in high-spin imidazole-ligated iron(II) porphyrinates

CJ Hu et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)

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Comparison of density functionals for energy and structural differences between the high- [5T2g:(t2g)4(eg)2] and low- [1A1g:(t2g)6(eg)0] spin states of iron(II) coordination compounds.: II.: More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+ -: art. no. 044110

A Fouqueau et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

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A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2)

G Ghigo et al.

CHEMICAL PHYSICS LETTERS (2004)

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Review Chemistry, Multidisciplinary

Reactions of the diiron enzyme stearoyl-acyl carrier protein desaturase

BG Fox et al.

ACCOUNTS OF CHEMICAL RESEARCH (2004)

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Validation of exchange - Correlation functionals for spin states of iron complexes

M Swart et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2004)

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Analytical energy gradients for internally contracted second-order multireference perturbation theory

P Celani et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

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The CASPT2 method in inorganic electronic spectroscopy: from ionic transition metal to covalent actinide complexes

K Pierloot

MOLECULAR PHYSICS (2003)

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Tyrosinase autoactivation and the chemistry of ortho-quinone amines

EJ Land et al.

ACCOUNTS OF CHEMICAL RESEARCH (2003)

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Modelling spin-forbidden reactions: recombination of carbon monoxide with iron tetracarbonyl

JN Harvey et al.

FARADAY DISCUSSIONS (2003)

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n-electron valence state perturbation theory:: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants

C Angeli et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

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Brueckner orbitals and density-functional theory

I Lindgren et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2002)

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N-electron valence state perturbation theory:: a fast implementation of the strongly contracted variant

C Angeli et al.

CHEMICAL PHYSICS LETTERS (2001)

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Article Chemistry, Physical

Introduction of n-electron valence states for multireference perturbation theory

C Angeli et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

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Polarizable dielectric model of solvation with inclusion of charge penetration effects

M Cossi et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

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Review Chemistry, Multidisciplinary

Two-state reactivity as a new concept in organometallic chemistry

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ACCOUNTS OF CHEMICAL RESEARCH (2000)

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