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Catalytic Ammonia Oxidation to Dinitrogen by a Nickel Complex

Angewandte Chemie International Edition, 2023-01, Vol.62 (1), p.e202213462-n/a

International ed. in English, 2023

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Protein environmental effects on iron-sulfur clusters: A set of rules for constructing computational models for inner and outer coordination spheres

Journal of computational chemistry, 2016-07, Vol.37 (18), p.1681-1696

2016

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Comparative Assessment of the Composition and Charge State of Nitrogenase FeMo-Cofactor

Inorganic chemistry, 2011-06, Vol.50 (11), p.4811-4824

2011

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Dithiomethylether as a Ligand in the Hydrogenase H-Cluster

Journal of the American Chemical Society, 2008-04, Vol.130 (13), p.4533-4540

2008

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Does boron or nitrogen substitution affect hydrogen physisorption on open carbon surfaces?

Physical chemistry chemical physics : PCCP, 2022-11, Vol.24 (46), p.28121-28126

2022

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Electronic Structures of Metal Sites in Proteins and Models: Contributions to Function in Blue Copper Proteins

Chemical reviews, 2004-02, Vol.104 (2), p.419-458

2004

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Electrochemically induced metal- vs. ligand-based redox changes in mackinawite: identification of a Fe3+- and polysulfide-containing intermediate

Dalton transactions : an international journal of inorganic chemistry, 2021-09, Vol.50 (34), p.11763-11774

2021

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Iron-sulfur bond covalency from electronic structure calculations for classical iron-sulfur clusters

Journal of computational chemistry, 2014-03, Vol.35 (7), p.540-552

2014

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On the accuracy of density functional theory for iron-sulfur clusters

Journal of computational chemistry, 2006-09, Vol.27 (12), p.1385-1397

2006

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Structural, Spectroscopic, and Theoretical Elucidation of a Redox-Active Pincer-Type Ancillary Applied in Catalysis

Journal of the American Chemical Society, 2008-03, Vol.130 (11), p.3676-3682

2008

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Peptide condensation and hydrolysis mechanisms from a proton-transfer network perspective

Organic & biomolecular chemistry, 2023-07, Vol.21 (29), p.5953-5963

2023

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Exploring new frontiers of nitrogenase structure and mechanism

Current opinion in chemical biology, 2006-04, Vol.10 (2), p.101-108

2006

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Sulfur K-Edge X-ray Absorption Spectroscopy as a Probe of Ligand−Metal Bond Covalency: Metal vs Ligand Oxidation in Copper and Nickel Dithiolene Complexes

Journal of the American Chemical Society, 2007-02, Vol.129 (8), p.2316-2326

2007

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Influence of Ligand Flexibility on the Electronic Structure of Oxidized NiIII-Phenoxide Complexes

Inorganic chemistry, 2014-10, Vol.53 (19), p.10195-10202

2014

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Role of the Tyr-Cys Cross-link to the Active Site Properties of Galactose Oxidase

Inorganic chemistry, 2012-03, Vol.51 (6), p.3513-3524

2012

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Realistic molecular cluster models for exfoliated kaolinite

Clay minerals, 2015-08, Vol.50 (3), p.307-327

2015

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Kaolins of high iron-content as photocatalysts: Challenges of acidic surface modifications and mechanistic insights

Applied clay science, 2020-09, Vol.195, p.105722, Article 105722

2020

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Development of molecular cluster models to probe pyrite surface reactivity

Journal of computational chemistry, 2023-12, Vol.44 (32), p.2486-2500

2023

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Multi-edge X‑ray Absorption Spectroscopy. 1. X‑ray Absorption near-Edge Structure Analysis of a Biomimetic Model of FeFe-Hydrogenase

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-12, Vol.116 (50), p.12280-12298

2012

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Spectroscopic Calibration of Modern Density Functional Methods Using [CuCl4]2

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-03, Vol.106 (12), p.2994-3007

2002

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The origin of exo-selectivity in methyl cyanoformate addition onto the C=C bond of norbornene in Pd-catalyzed cyanoesterification

Dalton transactions : an international journal of inorganic chemistry, 2014-01, Vol.43 (25), p.9537-9548

2014

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Description of the Ground State Wave Functions of Ni Dithiolenes Using Sulfur K-edge X-ray Absorption Spectroscopy

Journal of the American Chemical Society, 2003-07, Vol.125 (30), p.9158-9169

2003

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The Allosteric Regulation of Axial/Rhombic Population in a “Type 1” Copper Site: Multi-Edge X-ray Absorption Spectroscopic and Density Functional Studies of Pseudoazurin

Bulletin of the Chemical Society of Japan, 2015-12, Vol.88 (12), p.1642-1652

2015

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A Mononuclear Fe(III) Single Molecule Magnet with a 3/2↔5/2 Spin Crossover

Journal of the American Chemical Society, 2012-08, Vol.134 (33), p.13651-13661

2012

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Ground electronic state description of thiourea coordination in homoleptic Zn 2+ , Ni 2+ and Co 2+ complexes using sulfur K-edge X-ray absorption spectroscopy

Journal of synchrotron radiation, 2021-11, Vol.28 (Pt 6), p.1825-1838

2021

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Catalytic Ammonia Oxidation to Dinitrogen by a Nickel Complex

Protein environmental effects on iron-sulfur clusters: A set of rules for constructing computational models for inner and outer coordination spheres

Comparative Assessment of the Composition and Charge State of Nitrogenase FeMo-Cofactor

Dithiomethylether as a Ligand in the Hydrogenase H-Cluster

Does boron or nitrogen substitution affect hydrogen physisorption on open carbon surfaces?

Electronic Structures of Metal Sites in Proteins and Models: Contributions to Function in Blue Copper Proteins

Electrochemically induced metal- vs. ligand-based redox changes in mackinawite: identification of a Fe3+- and polysulfide-containing intermediate

Iron-sulfur bond covalency from electronic structure calculations for classical iron-sulfur clusters

On the accuracy of density functional theory for iron-sulfur clusters

Structural, Spectroscopic, and Theoretical Elucidation of a Redox-Active Pincer-Type Ancillary Applied in Catalysis

Peptide condensation and hydrolysis mechanisms from a proton-transfer network perspective

Exploring new frontiers of nitrogenase structure and mechanism

Sulfur K-Edge X-ray Absorption Spectroscopy as a Probe of Ligand−Metal Bond Covalency: Metal vs Ligand Oxidation in Copper and Nickel Dithiolene Complexes

Influence of Ligand Flexibility on the Electronic Structure of Oxidized NiIII-Phenoxide Complexes

Role of the Tyr-Cys Cross-link to the Active Site Properties of Galactose Oxidase

Realistic molecular cluster models for exfoliated kaolinite

Kaolins of high iron-content as photocatalysts: Challenges of acidic surface modifications and mechanistic insights

Development of molecular cluster models to probe pyrite surface reactivity

Multi-edge X‑ray Absorption Spectroscopy. 1. X‑ray Absorption near-Edge Structure Analysis of a Biomimetic Model of FeFe-Hydrogenase

Spectroscopic Calibration of Modern Density Functional Methods Using [CuCl4]2

The origin of exo-selectivity in methyl cyanoformate addition onto the C=C bond of norbornene in Pd-catalyzed cyanoesterification

Description of the Ground State Wave Functions of Ni Dithiolenes Using Sulfur K-edge X-ray Absorption Spectroscopy

The Allosteric Regulation of Axial/Rhombic Population in a “Type 1” Copper Site: Multi-Edge X-ray Absorption Spectroscopic and Density Functional Studies of Pseudoazurin

A Mononuclear Fe(III) Single Molecule Magnet with a 3/2↔5/2 Spin Crossover

Ground electronic state description of thiourea coordination in homoleptic Zn 2+ , Ni 2+ and Co 2+ complexes using sulfur K-edge X-ray absorption spectroscopy

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