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Computational studies of the nonlinear optical properties of organometallic complexes

Coordination chemistry reviews, 2018-11, Vol.375, p.389-409

2018

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DFT Study on the Mechanism of the Activation and Cleavage of CO2 by (NHC)CuEPh3 (E = Si, Ge, Sn)

Organometallics, 2011-03, Vol.30 (6), p.1340-1349

2011

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Synthesis, Magnetic Properties, and Phosphoesterase Activity of Dinuclear Cobalt(II) Complexes

Inorganic chemistry, 2013-02, Vol.52 (4), p.2029-2043

2013

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What does the Sr-substituted 2.1 Å resolution crystal structure of photosystem II reveal about the water oxidation mechanism?

Chemical communications (Cambridge, England), 2014-03, Vol.50 (24), p.3187-3190

2014

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DFT Studies on the Carboxylation of the C–H Bond of Heteroarenes by Copper(I) Complexes

Organometallics, 2011-11, Vol.30 (22), p.6218-6224

2011

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Location of Potential Substrate Water Binding Sites in the Water Oxidizing Complex of Photosystem II

Angewandte Chemie (International ed.), 2010-06, Vol.49 (25), p.4233-4236

2010

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Independent Switching of Cubic Nonlinear Optical Properties in a Ruthenium Alkynyl Cruciform Complex by Employing Protic and Electrochemical Stimuli

Journal of the American Chemical Society, 2007-10, Vol.129 (39), p.11882-11883

2007

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2,7-Fluorenediyl-Bridged Complexes Containing Electroactive “Fe(η5‑C5Me5)(κ2‑dppe)CC–” End Groups: Molecular Wires and Remarkable Nonlinear Electrochromes

Organometallics, 2015-11, Vol.34 (22), p.5418-5437

2015

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Formyl group modification of chlorophyll a: a major evolutionary mechanism in oxygenic photosynthesis

Plant, cell and environment, 2013-03, Vol.36 (3), p.521-527

2013

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Mechanistic elucidation of O2 production from tBuOOH in water using the Mn(II) catalyst Mn2(mcbpen)2(H2O)22+: a DFT study

Dalton transactions : an international journal of inorganic chemistry, 2024-08, Vol.53 (33), p.14089

2024

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Mechanistic elucidation of O 2 production from t BuOOH in water using the Mn( ii ) catalyst [Mn 2 (mcbpen) 2 (H 2 O) 2 ] 2+ : a DFT study

Dalton transactions : an international journal of inorganic chemistry, 2024-08, Vol.53 (33), p.14089-14097

2024

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Elucidating the catalytic mechanisms of O generation by [Mn(μ-O)(terpy)(OH)] using DFT calculations: a focus on ClO as oxidant

Dalton transactions : an international journal of inorganic chemistry, 2024-04, Vol.53 (17), p.758-7589

2024

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Factors Dictating Carbene Formation at (PNP)Ir

Organometallics, 2010-10, Vol.29 (19), p.4239-4250

2010

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Mechanisms of Mn(V)‐Oxo to Mn(IV)‐Oxyl Conversion: From Closed‐Cubane Photosystem II to Mn(V) Catalysts and the Role of the Entering Ligands

Chemistry : a European journal, 2024-06, Vol.30 (35), p.e202400396-n/a

2024

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Mechanistic elucidation of O2 production from tBuOOH in water using the Mn(ii) catalyst [Mn2(mcbpen)2(H2O)2]2+: a DFT study

Dalton transactions : an international journal of inorganic chemistry, 2024-08, Vol.53 (33), p.14089-14097

2024

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Elucidating the catalytic mechanisms of O2 generation by [Mn2(μ-O)2(terpy)2(OH2)2]3+ using DFT calculations: a focus on ClO− as oxidant

Dalton transactions : an international journal of inorganic chemistry, 2024-04, Vol.53 (17), p.7580-7589

2024

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Elucidating the catalytic mechanisms of O 2 generation by [Mn 2 (μ-O) 2 (terpy) 2 (OH 2 ) 2 ] 3+ using DFT calculations: a focus on ClO - as oxidant

Dalton transactions : an international journal of inorganic chemistry, 2024-04, Vol.53 (17), p.7580-7589

2024

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DFT Prediction and Experimental Investigation of Valence Tautomerism in Cobalt-Dioxolene Complexes

Inorganic chemistry, 2019-04, Vol.58 (7), p.4230-4243

2019

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Explaining the Different Geometries of the Water Oxidising Complex in the Nominal S3 State Crystal Structures of Photosystem II at 2.25 Å and 2.35 Å

Chemphyschem, 2018-12, Vol.19 (23), p.3296-3309

2018

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Rationalizing the Geometries of the Water Oxidising Complex in the Atomic Resolution, Nominal S 3 State Crystal Structures of Photosystem II

Chemphyschem, 2020-04, Vol.21 (8), p.785-801

2020

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Rationalizing the Geometries of the Water Oxidising Complex in the Atomic Resolution, Nominal S3 State Crystal Structures of Photosystem II

Chemphyschem, 2020-04, Vol.21 (8), p.785-801

2020

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Electronic structure modelling of the edge-functionalisation of graphene by MnO particles

Physical chemistry chemical physics : PCCP, 2021-01, Vol.23 (1), p.514-527

2021

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Oxidation State Dependence of the Geometry, Electronic Structure, and Magnetic Coupling in Mixed Oxo- and Carboxylato-Bridged Manganese Dimers

Inorganic chemistry, 2001-06, Vol.40 (13), p.3061-3076

2001

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Rationalising the Geometric Variation between the A and B Monomers in the 1.9 Å Crystal Structure of Photosystem II

Chemistry : a European journal, 2015-04, Vol.21 (18), p.6780-6792

2015

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Explaining the Different Geometries of the Water Oxidising Complex in the Nominal S 3 State Crystal Structures of Photosystem II at 2.25 Å and 2.35 Å

Chemphyschem, 2018-12, Vol.19 (23), p.3296-3309

2018

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Computational studies of the nonlinear optical properties of organometallic complexes

DFT Study on the Mechanism of the Activation and Cleavage of CO2 by (NHC)CuEPh3 (E = Si, Ge, Sn)

Synthesis, Magnetic Properties, and Phosphoesterase Activity of Dinuclear Cobalt(II) Complexes

What does the Sr-substituted 2.1 Å resolution crystal structure of photosystem II reveal about the water oxidation mechanism?

DFT Studies on the Carboxylation of the C–H Bond of Heteroarenes by Copper(I) Complexes

Location of Potential Substrate Water Binding Sites in the Water Oxidizing Complex of Photosystem II

Independent Switching of Cubic Nonlinear Optical Properties in a Ruthenium Alkynyl Cruciform Complex by Employing Protic and Electrochemical Stimuli

2,7-Fluorenediyl-Bridged Complexes Containing Electroactive “Fe(η5‑C5Me5)(κ2‑dppe)CC–” End Groups: Molecular Wires and Remarkable Nonlinear Electrochromes

Formyl group modification of chlorophyll a: a major evolutionary mechanism in oxygenic photosynthesis

Mechanistic elucidation of O2 production from tBuOOH in water using the Mn(II) catalyst Mn2(mcbpen)2(H2O)22+: a DFT study

Mechanistic elucidation of O 2 production from t BuOOH in water using the Mn( ii ) catalyst [Mn 2 (mcbpen) 2 (H 2 O) 2 ] 2+ : a DFT study

Elucidating the catalytic mechanisms of O generation by [Mn(μ-O)(terpy)(OH)] using DFT calculations: a focus on ClO as oxidant

Factors Dictating Carbene Formation at (PNP)Ir

Mechanisms of Mn(V)‐Oxo to Mn(IV)‐Oxyl Conversion: From Closed‐Cubane Photosystem II to Mn(V) Catalysts and the Role of the Entering Ligands

Mechanistic elucidation of O2 production from tBuOOH in water using the Mn(ii) catalyst [Mn2(mcbpen)2(H2O)2]2+: a DFT study

Elucidating the catalytic mechanisms of O2 generation by [Mn2(μ-O)2(terpy)2(OH2)2]3+ using DFT calculations: a focus on ClO− as oxidant

Elucidating the catalytic mechanisms of O 2 generation by [Mn 2 (μ-O) 2 (terpy) 2 (OH 2 ) 2 ] 3+ using DFT calculations: a focus on ClO - as oxidant

DFT Prediction and Experimental Investigation of Valence Tautomerism in Cobalt-Dioxolene Complexes

Explaining the Different Geometries of the Water Oxidising Complex in the Nominal S3 State Crystal Structures of Photosystem II at 2.25 Å and 2.35 Å

Rationalizing the Geometries of the Water Oxidising Complex in the Atomic Resolution, Nominal S 3 State Crystal Structures of Photosystem II

Rationalizing the Geometries of the Water Oxidising Complex in the Atomic Resolution, Nominal S3 State Crystal Structures of Photosystem II

Electronic structure modelling of the edge-functionalisation of graphene by MnO particles

Oxidation State Dependence of the Geometry, Electronic Structure, and Magnetic Coupling in Mixed Oxo- and Carboxylato-Bridged Manganese Dimers

Rationalising the Geometric Variation between the A and B Monomers in the 1.9 Å Crystal Structure of Photosystem II

Explaining the Different Geometries of the Water Oxidising Complex in the Nominal S 3 State Crystal Structures of Photosystem II at 2.25 Å and 2.35 Å

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