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Benchmarking quantum chemistry methods for spin-state energetics of iron complexes against quantitative experimental data

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (9), p.4854-4870

Radoń, Mariusz

2019

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Spin-State Energetics of Heme-Related Models from DFT and Coupled Cluster Calculations

Journal of chemical theory and computation, 2014-06, Vol.10 (6), p.2306-2321

Radoń, Mariusz

2014

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Predicting spin states of iron porphyrins with DFT methods including crystal packing effects and thermodynamic corrections

Physical chemistry chemical physics : PCCP, 2024-07, Vol.26 (26), p.18182-18195

Rado, Mariusz

2024

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Benchmarks for transition metal spin-state energetics: why and how to employ experimental reference data?

Physical chemistry chemical physics : PCCP, 2023-11, Vol.25 (45), p.38-382

Rado, Mariusz

2023

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Approaching the Complete Basis Set Limit for Spin-State Energetics of Mononuclear First-Row Transition Metal Complexes

Journal of chemical theory and computation, 2024-04, Vol.20 (8), p.3199-3217

2024

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

Physical chemistry chemical physics : PCCP, 2014-07, Vol.16 (28), p.14479-14488

Rado, Mariusz

2014

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Spin-state energetics of metallocenes: How do best wave function and density functional theory results compare with the experimental data?

Physical chemistry chemical physics : PCCP, 2021-01, Vol.23 (1), p.151-172

2021

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Binding of CO, NO, and O 2 to Heme by Density Functional and Multireference ab Initio Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-11, Vol.112 (46), p.11824-11832

2008

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Spin States and Other Ligand–Field States of Aqua Complexes Revisited with Multireference ab Initio Calculations Including Solvation Effects

Journal of chemical theory and computation, 2018-08, Vol.14 (8), p.4010-4027

2018

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Mechanism of O2 Activation by α‑Ketoglutarate Dependent Oxygenases Revisited. A Quantum Chemical Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-03, Vol.120 (8), p.1261-1274

2016

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Role of Spin States in Nitric Oxide Binding to Cobalt(II) and Manganese(II) Porphyrins. Is Tighter Binding Always Stronger?

Inorganic chemistry, 2015-06, Vol.54 (12), p.5634-5645

Radoń, Mariusz

2015

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Spin-State Energetics of Fe(III) and Ru(III) Aqua Complexes: Accurate ab Initio Calculations and Evidence for Huge Solvation Effects

Journal of chemical theory and computation, 2016-04, Vol.12 (4), p.1592-1605

2016

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DFT and Ab Initio Study of Iron-Oxo Porphyrins: May They Have a Low-Lying Iron(V)-Oxo Electromer?

Journal of chemical theory and computation, 2011-04, Vol.7 (4), p.898-908

2011

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Experimental and Computational Insight into the Mechanism of NO Binding to Ferric Microperoxidase. The Likely Role of Tautomerization to Account for the pH Dependence

Inorganic chemistry, 2021-11, Vol.60 (21), p.15948-15967

2021

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-11, Vol.112 (46), p.11824-11832

2008

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Zeolites at the Molecular Level: What Can Be Learned from Molecular Modeling

Molecules (Basel, Switzerland), 2021-03, Vol.26 (6), p.1511

2021

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Structure and mechanistic relevance of Ni2+–NO adduct in model HC SCR reaction over NiZSM-5 catalyst – Insights from standard and correlation EPR and IR spectroscopic studies corroborated by molecular modeling

Journal of catalysis, 2021-02, Vol.394, p.206-219

2021

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On the properties of natural orbitals for chemical valence

Theoretical chemistry accounts, 2008-07, Vol.120 (4-6), p.337-339

Radoń, Mariusz

2008

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Mechanism of Selective Halogenation by SyrB2: A Computational Study

Journal of the American Chemical Society, 2010-09, Vol.132 (37), p.12887-12898

2010

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Transition Metals in Coordination Environments: Computational Chemistry and Catalysis Viewpoints

1st ed. 2019., 2019

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Spin Ground State and Magnetic Properties of Cobalt(II): Relativistic DFT Calculations Guided by EPR Measurements of Bis(2,4-acetylacetonate)cobalt(II)-Based Complexes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-03, Vol.115 (11), p.2316-2324

2011

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Ammonia-modified Co( ii ) sites in zeolites: spin and electron density redistribution through the Co II –NO bond

Physical chemistry chemical physics : PCCP, 2016-02, Vol.18 (5), p.3716-3729

2016

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Mono- and Dinitrosyls on Copper(I) Site in a Zeolite Model: Effects of Static Correlation

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-10, Vol.115 (42), p.11761-11774

2011

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Conformational Stability and Spin States of Cobalt(II) Acetylacetonate: CASPT2 and DFT Study

Journal of chemical theory and computation, 2009-05, Vol.5 (5), p.1237-1244

2009

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Mixed-valence VIV/VV tetrametallate core {V4N2O14} cluster containing tris(hydroxymethyl)aminomethane and acetylacetone

Inorganic chemistry communications, 2014-03, Vol.41, p.72-75

2014

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Benchmarking quantum chemistry methods for spin-state energetics of iron complexes against quantitative experimental data

Spin-State Energetics of Heme-Related Models from DFT and Coupled Cluster Calculations

Predicting spin states of iron porphyrins with DFT methods including crystal packing effects and thermodynamic corrections

Benchmarks for transition metal spin-state energetics: why and how to employ experimental reference data?

Approaching the Complete Basis Set Limit for Spin-State Energetics of Mononuclear First-Row Transition Metal Complexes

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

Spin-state energetics of metallocenes: How do best wave function and density functional theory results compare with the experimental data?

Binding of CO, NO, and O 2 to Heme by Density Functional and Multireference ab Initio Calculations

Spin States and Other Ligand–Field States of Aqua Complexes Revisited with Multireference ab Initio Calculations Including Solvation Effects

Mechanism of O2 Activation by α‑Ketoglutarate Dependent Oxygenases Revisited. A Quantum Chemical Study

Role of Spin States in Nitric Oxide Binding to Cobalt(II) and Manganese(II) Porphyrins. Is Tighter Binding Always Stronger?

Spin-State Energetics of Fe(III) and Ru(III) Aqua Complexes: Accurate ab Initio Calculations and Evidence for Huge Solvation Effects

DFT and Ab Initio Study of Iron-Oxo Porphyrins: May They Have a Low-Lying Iron(V)-Oxo Electromer?

Experimental and Computational Insight into the Mechanism of NO Binding to Ferric Microperoxidase. The Likely Role of Tautomerization to Account for the pH Dependence

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

Zeolites at the Molecular Level: What Can Be Learned from Molecular Modeling

Structure and mechanistic relevance of Ni2+–NO adduct in model HC SCR reaction over NiZSM-5 catalyst – Insights from standard and correlation EPR and IR spectroscopic studies corroborated by molecular modeling

On the properties of natural orbitals for chemical valence

Mechanism of Selective Halogenation by SyrB2: A Computational Study

Transition Metals in Coordination Environments: Computational Chemistry and Catalysis Viewpoints

Spin Ground State and Magnetic Properties of Cobalt(II): Relativistic DFT Calculations Guided by EPR Measurements of Bis(2,4-acetylacetonate)cobalt(II)-Based Complexes

Ammonia-modified Co( ii ) sites in zeolites: spin and electron density redistribution through the Co II –NO bond

Mono- and Dinitrosyls on Copper(I) Site in a Zeolite Model: Effects of Static Correlation

Conformational Stability and Spin States of Cobalt(II) Acetylacetonate: CASPT2 and DFT Study

Mixed-valence VIV/VV tetrametallate core {V4N2O14} cluster containing tris(hydroxymethyl)aminomethane and acetylacetone

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