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Successes, challenges, and opportunities for quantum chemistry in understanding metalloenzymes for solar fuels research

Chemical communications (Cambridge, England), 2021-04, Vol.57 (33), p.3952-3974

2021

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Coordination polymer structure and revisited hydrogen evolution catalytic mechanism for amorphous molybdenum sulfide

Nature materials, 2016-06, Vol.15 (6), p.640-646

2016

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Hydrogen Evolution Reactions Catalyzed by a Bis(thiosemicarbazone) Cobalt Complex: An Experimental and Theoretical Study

Chemistry : a European journal, 2018-06, Vol.24 (35), p.8779-8786

2018

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A Thiosemicarbazone–Nickel(II) Complex as Efficient Electrocatalyst for Hydrogen Evolution

ChemCatChem, 2017-06, Vol.9 (12), p.2262-2268

2017

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X-Ray Structures of Copper(II) and Nickel(II) Radical Salen Complexes: The Preference of Galactose Oxidase for Copper(II)

Angewandte Chemie (International ed.), 2010-07, Vol.49 (29), p.4989-4992

2010

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Magnetic exchange coupling in Cu dimers studied with modern multireference methods and broken-symmetry coupled cluster theory

Theoretical chemistry accounts, 2021-10, Vol.140 (10), Article 139

2021

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Pulsed-EPR Evidence of a Manganese(II) Hydroxycarbonyl Intermediate in the Electrocatalytic Reduction of Carbon Dioxide by a Manganese Bipyridyl Derivative

Angewandte Chemie (International ed.), 2014-01, Vol.53 (1), p.240-243

International ed. in English, 2014

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Tuning Reactivity of Bioinspired [NiFe]-Hydrogenase Models by Ligand Design and Modeling the CO Inhibition Process

ACS catalysis, 2018-11, Vol.8 (11), p.10658-10667

2018

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Ligand-based electronic effects on the electrocatalytic hydrogen production by thiosemicarbazone nickel complexes

Dalton transactions : an international journal of inorganic chemistry, 2020-04, Vol.49 (16), p.564-573

2020

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Structural Features Governing the Metabolic Stability of Tetraethyl-Substituted Nitroxides in Rat Liver Microsomes

Antioxidants, 2023-02, Vol.12 (2), p.402

2023

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Syntheses and Electrochemical and EPR Studies of Porphyrins Functionalized with Bulky Aromatic Amine Donors

Molecules (Basel, Switzerland), 2023-05, Vol.28 (11), p.4405

2023

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Magnetic and Spectroscopic Properties of Mixed Valence Manganese(III,IV) Dimers: A Systematic Study Using Broken Symmetry Density Functional Theory

Inorganic chemistry, 2009-08, Vol.48 (15), p.7251-7260

2009

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Theoretical magnetochemistry of dinuclear manganese complexes: broken symmetry density functional theory investigation on the influence of bridging motifs on structure and magnetism

Dalton transactions : an international journal of inorganic chemistry, 2010-01, Vol.39 (20), p.4959-4967

2010

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Ligand Contributions to the Electronic Structures of the Oxidized Cobalt(II) salen Complexes

Inorganic chemistry, 2012-10, Vol.51 (20), p.10557-10571

2012

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Redox Noninnocence of the Bridge in Copper(II) Salophen and Bis(oxamato) Complexes

Inorganic chemistry, 2015-09, Vol.54 (18), p.9013-9026

2015

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A New Quantum Chemical Approach to the Magnetic Properties of Oligonuclear Transition‐Metal Complexes: Application to a Model for the Tetranuclear Manganese Cluster of Photosystem II

Chemistry : a European journal, 2009-01, Vol.15 (20), p.5108-5123

2009

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Structure of the oxygen-evolving complex of photosystem II: information on the S2 state through quantum chemical calculation of its magnetic properties

Physical chemistry chemical physics : PCCP, 2009, Vol.11 (31), p.6788-6798

2009

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Molecular Electrocatalysts for the Hydrogen Evolution Reaction: Input from Quantum Chemistry

ChemSusChem, 2019-11, Vol.12 (22), p.4905-4915

2019

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Cleaving DNA with DNA: Cooperative Tuning of Structure and Reactivity Driven by Copper Ions

Advanced science, 2024-04, Vol.11 (16), p.e2306710-n/a

2024

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Water Molecules Gating a Photoinduced One‐Electron Two‐Protons Transfer in a Tyrosine/Histidine (Tyr/His) Model of Photosystem II

Angewandte Chemie International Edition, 2018-07, Vol.57 (29), p.9013-9017

International ed. in English, 2018

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A nickel dimethyl glyoximato complex to form nickel based nanoparticles for electrocatalytic H2 production

Chemical communications (Cambridge, England), 2014-11, Vol.50 (88), p.13514-13516

2014

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One-Electron Oxidized Copper(II) Salophen Complexes: Phenoxyl versus Diiminobenzene Radical Species

Chemistry : a European journal, 2012-01, Vol.18 (4), p.1068-1072

2012

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A Bio-Inspired Switch Based on Cobalt(II) Disulfide/Cobalt(III) Thiolate Interconversion

Angewandte Chemie (International ed.), 2014-05, Vol.53 (21), p.5318-5321

International ed. in English, 2014

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EPR Spectroscopy of Cu(II) Complexes: Prediction of g-Tensors Using Double-Hybrid Density Functional Theory

Magnetochemistry, 2022-04, Vol.8 (4), p.36

2022

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From Ligand- to Metal-centered Reactivity: Metal Substitution Effect in Thiosemicarbazone-based Complexes for H 2 Production

Chemphyschem, 2022-05, Vol.23 (9), p.e202200056

2022

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Successes, challenges, and opportunities for quantum chemistry in understanding metalloenzymes for solar fuels research

Coordination polymer structure and revisited hydrogen evolution catalytic mechanism for amorphous molybdenum sulfide

Hydrogen Evolution Reactions Catalyzed by a Bis(thiosemicarbazone) Cobalt Complex: An Experimental and Theoretical Study

A Thiosemicarbazone–Nickel(II) Complex as Efficient Electrocatalyst for Hydrogen Evolution

X-Ray Structures of Copper(II) and Nickel(II) Radical Salen Complexes: The Preference of Galactose Oxidase for Copper(II)

Magnetic exchange coupling in Cu dimers studied with modern multireference methods and broken-symmetry coupled cluster theory

Pulsed-EPR Evidence of a Manganese(II) Hydroxycarbonyl Intermediate in the Electrocatalytic Reduction of Carbon Dioxide by a Manganese Bipyridyl Derivative

Tuning Reactivity of Bioinspired [NiFe]-Hydrogenase Models by Ligand Design and Modeling the CO Inhibition Process

Ligand-based electronic effects on the electrocatalytic hydrogen production by thiosemicarbazone nickel complexes

Structural Features Governing the Metabolic Stability of Tetraethyl-Substituted Nitroxides in Rat Liver Microsomes

Syntheses and Electrochemical and EPR Studies of Porphyrins Functionalized with Bulky Aromatic Amine Donors

Magnetic and Spectroscopic Properties of Mixed Valence Manganese(III,IV) Dimers: A Systematic Study Using Broken Symmetry Density Functional Theory

Theoretical magnetochemistry of dinuclear manganese complexes: broken symmetry density functional theory investigation on the influence of bridging motifs on structure and magnetism

Ligand Contributions to the Electronic Structures of the Oxidized Cobalt(II) salen Complexes

Redox Noninnocence of the Bridge in Copper(II) Salophen and Bis(oxamato) Complexes

A New Quantum Chemical Approach to the Magnetic Properties of Oligonuclear Transition‐Metal Complexes: Application to a Model for the Tetranuclear Manganese Cluster of Photosystem II

Structure of the oxygen-evolving complex of photosystem II: information on the S2 state through quantum chemical calculation of its magnetic properties

Molecular Electrocatalysts for the Hydrogen Evolution Reaction: Input from Quantum Chemistry

Cleaving DNA with DNA: Cooperative Tuning of Structure and Reactivity Driven by Copper Ions

Water Molecules Gating a Photoinduced One‐Electron Two‐Protons Transfer in a Tyrosine/Histidine (Tyr/His) Model of Photosystem II

A nickel dimethyl glyoximato complex to form nickel based nanoparticles for electrocatalytic H2 production

One-Electron Oxidized Copper(II) Salophen Complexes: Phenoxyl versus Diiminobenzene Radical Species

A Bio-Inspired Switch Based on Cobalt(II) Disulfide/Cobalt(III) Thiolate Interconversion

EPR Spectroscopy of Cu(II) Complexes: Prediction of g-Tensors Using Double-Hybrid Density Functional Theory

From Ligand- to Metal-centered Reactivity: Metal Substitution Effect in Thiosemicarbazone-based Complexes for H 2 Production

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