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Electronic structure of the oxygen-evolving complex in photosystem II prior to O-O bond formation

Science (American Association for the Advancement of Science), 2014-08, Vol.345 (6198), p.804-808

2014

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Metal oxidation states in biological water splitting

Chemical science (Cambridge), 2015-01, Vol.6 (3), p.1676-1695

2015

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A five-coordinate Mn(iv) intermediate in biological water oxidation: spectroscopic signature and a pivot mechanism for water binding

Chemical science (Cambridge), 2016-01, Vol.7 (1), p.72-84

2016

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New reflections on hard X-ray photon-in/photon-out spectroscopy

Nanoscale, 2020-08, Vol.12 (3), p.1627-16284

2020

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Spin State as a Marker for the Structural Evolution of Nature’s Water-Splitting Catalyst

Inorganic chemistry, 2016-01, Vol.55 (2), p.488-501

2016

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Demethylation of Methylmercury in Bird, Fish, and Earthworm

Environmental science & technology, 2021-02, Vol.55 (3), p.1527-1534

2021

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Multilevel Approaches within the Local Pair Natural Orbital Framework

Journal of chemical theory and computation, 2017-07, Vol.13 (7), p.3198-3207

2017

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Enhanced Sorption of Radionuclides by Defect-Rich Graphene Oxide

ACS applied materials & interfaces, 2020-10, Vol.12 (40), p.45122-45135

2020

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Time-Resolved Electron Paramagnetic Resonance and Theoretical Investigations of Metal-Free Room-Temperature Triplet Emitters

Journal of the American Chemical Society, 2017-09, Vol.139 (37), p.12968-12975

2017

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Toward Atomistic Resolution Structure of Phosphatidylcholine Headgroup and Glycerol Backbone at Different Ambient Conditions

The journal of physical chemistry. B, 2015-12, Vol.119 (49), p.15075-15088

2015

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Convergence of QM/MM and Cluster Models for the Spectroscopic Properties of the Oxygen-Evolving Complex in Photosystem II

Journal of chemical theory and computation, 2013-08, Vol.9 (8), p.3832-3842

2013

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Effect of Conjugation Pathway in Metal-Free Room-Temperature Dual Singlet–Triplet Emitters for Organic Light-Emitting Diodes

The journal of physical chemistry letters, 2016-11, Vol.7 (22), p.4802-4808

2016

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Structure, ligands and substrate coordination of the oxygen-evolving complex of photosystem II in the S2 state: a combined EPR and DFT study

Physical chemistry chemical physics : PCCP, 2014-06, Vol.16 (24), p.11877-11892

2014

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Ultrafast Jahn‐Teller Photoswitching in Cobalt Single‐Ion Magnets

Advanced science, 2023-07, Vol.10 (21), p.e2206880-n/a

2023

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Chemical Sensitivity of Kβ and Kα X‑ray Emission from a Systematic Investigation of Iron Compounds

Inorganic chemistry, 2020-09, Vol.59 (17), p.12518-12535

2020

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Exploring the Binding of Inhibitors Derived from Tetrabromobenzimidazole to the CK2 Protein Using a QM/MM-PB/SA Approach

Journal of Chemical Information and Modeling, 2009-04, Vol.49 (4), p.963-971

2009

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Free energy calculations using dual-level Born-Oppenheimer molecular dynamics

The Journal of chemical physics, 2010-08, Vol.133 (6), p.064103-064103

2010

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The first tyrosyl radical intermediate formed in the S2-S3 transition of photosystem II

Physical chemistry chemical physics : PCCP, 2014, Vol.16 (24), p.11901-11910

2014

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Differences in the Active Site of Water Oxidation among Photosynthetic Organisms

Journal of the American Chemical Society, 2017-10, Vol.139 (41), p.14340-14343

2017

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HERFD-XANES and RIXS Study on the Electronic Structure of Trivalent Lanthanides across a Series of Isostructural Compounds

Inorganic chemistry, 2022-01, Vol.61 (4), p.1817-1830

2022

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Interaction of methanol with the oxygen-evolving complex: atomistic models, channel identification, species dependence, and mechanistic implications

Chemical science (Cambridge), 2016-01, Vol.7 (10), p.6463-6476

2016

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Interaction of methanol with the oxygen-evolving complex: atomistic models, channel identification, species dependence, and mechanistic implicationsElectronic supplementary information (ESI) available: Additional geometric and energetic data, sequence alignments, and Cartesian coordinates of all models. See DOI: 10.1039/c6sc02340a

2016-09

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Interaction of methanol with the oxygen-evolving complex: atomistic models, channel identification, species dependence, and mechanistic implications† †Electronic supplementary information (ESI) available: Additional geometric and energetic data, sequence alignments, and Cartesian coordinates of all models. See DOI: 10.1039/c6sc02340a Click here for additional data file

Chemical science (Cambridge), 2016-07, Vol.7 (10), p.6463-6476

2016

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Probing the Local Coordination of Hexavalent Uranium and the Splitting of 5f Orbitals Induced by Chemical Bonding

Inorganic chemistry, 2021-11, Vol.60 (21), p.16286-16293

2021

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DFT2FEFFIT: a density‐functional‐theory‐based structural toolkit to analyze EXAFS spectra

Journal of applied crystallography, 2024-08, Vol.57 (4), p.1229-1234

2024

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Electronic structure of the oxygen-evolving complex in photosystem II prior to O-O bond formation

Metal oxidation states in biological water splitting

A five-coordinate Mn(iv) intermediate in biological water oxidation: spectroscopic signature and a pivot mechanism for water binding

New reflections on hard X-ray photon-in/photon-out spectroscopy

Spin State as a Marker for the Structural Evolution of Nature’s Water-Splitting Catalyst

Demethylation of Methylmercury in Bird, Fish, and Earthworm

Multilevel Approaches within the Local Pair Natural Orbital Framework

Enhanced Sorption of Radionuclides by Defect-Rich Graphene Oxide

Time-Resolved Electron Paramagnetic Resonance and Theoretical Investigations of Metal-Free Room-Temperature Triplet Emitters

Toward Atomistic Resolution Structure of Phosphatidylcholine Headgroup and Glycerol Backbone at Different Ambient Conditions

Convergence of QM/MM and Cluster Models for the Spectroscopic Properties of the Oxygen-Evolving Complex in Photosystem II

Effect of Conjugation Pathway in Metal-Free Room-Temperature Dual Singlet–Triplet Emitters for Organic Light-Emitting Diodes

Structure, ligands and substrate coordination of the oxygen-evolving complex of photosystem II in the S2 state: a combined EPR and DFT study

Ultrafast Jahn‐Teller Photoswitching in Cobalt Single‐Ion Magnets

Chemical Sensitivity of Kβ and Kα X‑ray Emission from a Systematic Investigation of Iron Compounds

Exploring the Binding of Inhibitors Derived from Tetrabromobenzimidazole to the CK2 Protein Using a QM/MM-PB/SA Approach

Free energy calculations using dual-level Born-Oppenheimer molecular dynamics

The first tyrosyl radical intermediate formed in the S2-S3 transition of photosystem II

Differences in the Active Site of Water Oxidation among Photosynthetic Organisms

HERFD-XANES and RIXS Study on the Electronic Structure of Trivalent Lanthanides across a Series of Isostructural Compounds

Interaction of methanol with the oxygen-evolving complex: atomistic models, channel identification, species dependence, and mechanistic implications

Probing the Local Coordination of Hexavalent Uranium and the Splitting of 5f Orbitals Induced by Chemical Bonding

DFT2FEFFIT: a density‐functional‐theory‐based structural toolkit to analyze EXAFS spectra

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