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A DFT/B3LYP study of the mechanisms of the O2 formation reaction catalyzed by the [(terpy)(H2O)MnIII(O)2MnIV(OH2)(terpy)](NO3)3 complex: A paradigm for photosystem II

Journal of inorganic biochemistry, 2017-06, Vol.171, p.52-66

Sproviero, Eduardo M.

2017

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Quantum Mechanics/Molecular Mechanics Study of the Catalytic Cycle of Water Splitting in Photosystem II

Journal of the American Chemical Society, 2008-03, Vol.130 (11), p.3428-3442

2008

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A Model of the Oxygen-Evolving Center of Photosystem II Predicted by Structural Refinement Based on EXAFS Simulations

Journal of the American Chemical Society, 2008-05, Vol.130 (21), p.6728-6730

2008

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Reversible Visible-Light Photooxidation of an Oxomanganese Water-Oxidation Catalyst Covalently Anchored to TiO2 Nanoparticles

The journal of physical chemistry. B, 2010-11, Vol.114 (45), p.14214-14222

2010

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Intramolecular Natural Energy Decomposition Analysis: Applications to the Rational Design of Foldamers

Journal of computational chemistry, 2018-07, Vol.39 (20), p.1367-1386

Sproviero, Eduardo M.

2018

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QM/MM Models of the O2-Evolving Complex of Photosystem II

Journal of chemical theory and computation, 2006-07, Vol.2 (4), p.1119-1134

2006

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Deposition of an oxomanganese water oxidation catalyst on TiO2 nanoparticles: computational modeling, assembly and characterization

Energy & environmental science, 2009-01, Vol.2 (2), p.230-238

2009

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Geometrical properties of the manganese(iv)/iron(iii) cofactor of Chlamydia trachomatis ribonucleotide reductase unveiled by simulations of XAS spectra

Dalton transactions : an international journal of inorganic chemistry, 2017-04, Vol.46 (14), p.4724-4736

Sproviero, Eduardo M

2017

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Quantum mechanics/molecular mechanics structural models of the oxygen-evolving complex of photosystem II

Current opinion in structural biology, 2007-04, Vol.17 (2), p.173-180

2007

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Density Functional Theory and DFT+U Study of Transition Metal Porphines Adsorbed on Au(111) Surfaces and Effects of Applied Electric Fields

Journal of the American Chemical Society, 2006-03, Vol.128 (11), p.3659-3668

2006

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QM/MM computational studies of substrate water binding to the oxygen-evolving centre of photosystem II

Philosophical transactions of the Royal Society of London. Series B. Biological sciences, 2008-03, Vol.363 (1494), p.1149

2008

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Computational Studies of the Primary Phototransduction Event in Visual Rhodopsin

Accounts of chemical research, 2006-03, Vol.39 (3), p.184-193

2006

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Characterization of synthetic oxomanganese complexes and the inorganic core of the O2-evolving complex in photosystem II: evaluation of the DFT/B3LYP level of theory

Journal of inorganic biochemistry, 2006-04, Vol.100 (4), p.786-800

2006

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Opsin Effect on the Electronic Structure of the Retinylidene Chromophore in Rhodopsin

Journal of chemical theory and computation, 2015-03, Vol.11 (3), p.1206-1219

Sproviero, Eduardo M

2015

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Diastereoselective Hydroxylation of N-tert-Butanesulfinyl Imines with 2‑(Phenylsulfonyl)-3-phenyloxaziridine (Davis Oxaziridine)

Organic letters, 2022-09, Vol.24 (36), p.6548-6553

2022

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QM/MM Study of the NMR Spectroscopy of the Retinyl Chromophore in Visual Rhodopsin

Journal of chemical theory and computation, 2005-07, Vol.1 (4), p.674-685

2005

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Theoretical EXAFS studies of a model of the oxygen-evolving complex of photosystem II obtained with the quantum cluster approach

International journal of quantum chemistry, 2013-02, Vol.113 (4), p.474-478

2013

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Computational insights into the O₂-evolving complex of photosystem II

Photosynthesis research, 2008-07, Vol.97 (1), p.91-114

2008

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A DFT/B3LYP study of the mechanisms of the O 2 formation reaction catalyzed by the [(terpy)(H 2 O)Mn III (O) 2 Mn IV (OH 2 )(terpy)](NO 3 ) 3 complex: A paradigm for photosystem II

Journal of inorganic biochemistry, 2017-06, Vol.171, p.52

Sproviero, Eduardo M

2017

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Stereoelectronic Interactions and Molecular Properties. An NBO-Based Study of Uracil

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2003-07, Vol.107 (29), p.5544-5554

2003

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Computational studies of the O2-evolving complex of photosystem II and biomimetic oxomanganese complexes

Coordination chemistry reviews, 2008-02, Vol.252 (3-4), p.395-415

2008

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Computational studies of the O 2-evolving complex of photosystem II and biomimetic oxomanganese complexes

Coordination chemistry reviews, 2008-02, Vol.252 (3), p.395-415

2008

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Stereoelectronic Contributions to Long-Range 1H−H Coupling Constants1

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-08, Vol.106 (34), p.7834-7843

2002

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QM/MM Models of the O 2 -Evolving Complex of Photosystem II

Journal of chemical theory and computation, 2006-07, Vol.2 (4), p.1119-1134

2006

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Characterization of synthetic oxomanganese complexes and the inorganic core of the O 2-evolving complex in photosystem II: Evaluation of the DFT/B3LYP level of theory

Journal of inorganic biochemistry, 2006-04, Vol.100 (4), p.786-800

2006

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A DFT/B3LYP study of the mechanisms of the O2 formation reaction catalyzed by the [(terpy)(H2O)MnIII(O)2MnIV(OH2)(terpy)](NO3)3 complex: A paradigm for photosystem II

Quantum Mechanics/Molecular Mechanics Study of the Catalytic Cycle of Water Splitting in Photosystem II

A Model of the Oxygen-Evolving Center of Photosystem II Predicted by Structural Refinement Based on EXAFS Simulations

Reversible Visible-Light Photooxidation of an Oxomanganese Water-Oxidation Catalyst Covalently Anchored to TiO2 Nanoparticles

Intramolecular Natural Energy Decomposition Analysis: Applications to the Rational Design of Foldamers

QM/MM Models of the O2-Evolving Complex of Photosystem II

Deposition of an oxomanganese water oxidation catalyst on TiO2 nanoparticles: computational modeling, assembly and characterization

Geometrical properties of the manganese(iv)/iron(iii) cofactor of Chlamydia trachomatis ribonucleotide reductase unveiled by simulations of XAS spectra

Quantum mechanics/molecular mechanics structural models of the oxygen-evolving complex of photosystem II

Density Functional Theory and DFT+U Study of Transition Metal Porphines Adsorbed on Au(111) Surfaces and Effects of Applied Electric Fields

QM/MM computational studies of substrate water binding to the oxygen-evolving centre of photosystem II

Computational Studies of the Primary Phototransduction Event in Visual Rhodopsin

Characterization of synthetic oxomanganese complexes and the inorganic core of the O2-evolving complex in photosystem II: evaluation of the DFT/B3LYP level of theory

Opsin Effect on the Electronic Structure of the Retinylidene Chromophore in Rhodopsin

Diastereoselective Hydroxylation of N-tert-Butanesulfinyl Imines with 2‑(Phenylsulfonyl)-3-phenyloxaziridine (Davis Oxaziridine)

QM/MM Study of the NMR Spectroscopy of the Retinyl Chromophore in Visual Rhodopsin

Theoretical EXAFS studies of a model of the oxygen-evolving complex of photosystem II obtained with the quantum cluster approach

Computational insights into the O₂-evolving complex of photosystem II

A DFT/B3LYP study of the mechanisms of the O 2 formation reaction catalyzed by the [(terpy)(H 2 O)Mn III (O) 2 Mn IV (OH 2 )(terpy)](NO 3 ) 3 complex: A paradigm for photosystem II

Stereoelectronic Interactions and Molecular Properties. An NBO-Based Study of Uracil

Computational studies of the O2-evolving complex of photosystem II and biomimetic oxomanganese complexes

Computational studies of the O 2-evolving complex of photosystem II and biomimetic oxomanganese complexes

Stereoelectronic Contributions to Long-Range 1H−H Coupling Constants1

QM/MM Models of the O 2 -Evolving Complex of Photosystem II

Characterization of synthetic oxomanganese complexes and the inorganic core of the O 2-evolving complex in photosystem II: Evaluation of the DFT/B3LYP level of theory

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