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Photoredox matching of earth-abundant photosensitizers with hydrogen evolving catalysts by first-principles predictions

The Journal of chemical physics, 2024-02, Vol.160 (7)

2024

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Ultrafast Electron Dynamics in Solar Energy Conversion

Chemical reviews, 2017-08, Vol.117 (16), p.10940-11024

2017

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Luminescence and reactivity of a charge-transfer excited iron complex with nanosecond lifetime

Science (American Association for the Advancement of Science), 2019-01, Vol.363 (6424), p.249-253

2019

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Photofunctionality of iron(III) N-heterocyclic carbenes and related d transition metal complexes

Coordination chemistry reviews, 2021-01, Vol.426, p.213517, Article 213517

2021

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Tracing the Full Bimolecular Photocycle of Iron(III)–Carbene Light Harvesters in Electron-Donating Solvents

Journal of the American Chemical Society, 2020-05, Vol.142 (19), p.8565-8569

2020

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Electro-mechanically switchable hydrocarbons based on [8]annulenes

Nature communications, 2022-02, Vol.13 (1), p.860-860, Article 860

2022

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Influence of Triplet Surface Properties on Excited-State Deactivation of Expanded Cage Bis(tridentate)Ruthenium(II) Complexes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-06, Vol.123 (25), p.5293-5299

2019

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Computational characterization of competing energy and electron transfer states in bimetallic donor-acceptor systems for photocatalytic conversion

The Journal of chemical physics, 2016-09, Vol.145 (10), p.104310-104310

2016

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Resonant X-ray photo-oxidation of light-harvesting iron (II/III) N-heterocyclic carbene complexes

Scientific reports, 2021-11, Vol.11 (1), p.22144-22144, Article 22144

2021

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Molecular and Interfacial Calculations of Iron(II) Light Harvesters

ChemSusChem, 2016-04, Vol.9 (7), p.667-675

2016

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The electronic structure and reflectivity of PEDOT:PSS from density functional theory

Chemical physics, 2011, Vol.384 (1), p.44-51

2011

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DFT study of bare and dye-sensitized TiO2 clusters and nanocrystals

International journal of quantum chemistry, 2006, Vol.106 (15), p.3214-3234

2006

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Photophysics and Photochemistry of Iron Carbene Complexes for Solar Energy Conversion and Photocatalysis

Catalysts, 2020-03, Vol.10 (3), p.315

2020

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Dye-Sensitization of the TiO2 Rutile (110) Surface by Perylene Dyes: Quantum-Chemical Periodic B3LYP Computations

Journal of physical chemistry. C, 2007-08, Vol.111 (32), p.12116-12123

2007

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Development and Application of a ReaxFF Reactive Force Field for Oxidative Dehydrogenation on Vanadium Oxide Catalysts

Journal of physical chemistry. C, 2008-09, Vol.112 (37), p.14645-14654

2008

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Phosphonic acid adsorption at the TiO2 anatase (101) surface investigated by periodic hybrid HF-DFT computations

Surface science, 2005-05, Vol.582 (1-3), p.49-60

2005

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Spacer and Anchor Effects on the Electronic Coupling in Ruthenium-bis-Terpyridine Dye-Sensitized TiO2 Nanocrystals Studied by DFT

The journal of physical chemistry. B, 2006-10, Vol.110 (41), p.20513-20525

2006

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Spin propensity in resonant photoemission of transition metal complexes

Physical review research, 2021-07, Vol.3 (3), Article 033030

2021

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Conformation sensitive charge transport in conjugated polymers

Applied physics letters, 2013-11, Vol.103 (21), p.213303

2013

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Orbital Topology Controlling Charge Injection in Quantum-Dot-Sensitized Solar Cells

The journal of physical chemistry letters, 2014-04, Vol.5 (7), p.1157-1162

2014

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Ligand-centered to metal-centered activation of a Rh() photosensitizer revealed by molecular dynamics simulations

Chemical science (Cambridge), 2023-12, Vol.14 (47), p.13713-13721

2023

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High-Performance Hole Transport and Quasi-Balanced Ambipolar OFETs Based on D-A-A Thieno-benzo-isoindigo Polymers

Advanced electronic materials, 2016-04, Vol.2 (4), p.1500313-n/a

2016

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Fe N‑Heterocyclic Carbene Complexes as Promising Photosensitizers

Accounts of chemical research, 2016-08, Vol.49 (8), p.1477-1485

2016

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Computational Study of the Lowest Triplet State of Ruthenium Polypyridyl Complexes Used in Artificial Photosynthesis

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-05, Vol.112 (19), p.4470-4476

2008

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Ligand manipulation of charge transfer excited state relaxation and spin crossover in [Fe(2,2′-bipyridine)2(CN)2]

Structural dynamics (Melville, N.Y.), 2017-07, Vol.4 (4), p.044030-044030-11

2017

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Photoredox matching of earth-abundant photosensitizers with hydrogen evolving catalysts by first-principles predictions

Ultrafast Electron Dynamics in Solar Energy Conversion

Luminescence and reactivity of a charge-transfer excited iron complex with nanosecond lifetime

Photofunctionality of iron(III) N-heterocyclic carbenes and related d transition metal complexes

Tracing the Full Bimolecular Photocycle of Iron(III)–Carbene Light Harvesters in Electron-Donating Solvents

Electro-mechanically switchable hydrocarbons based on [8]annulenes

Influence of Triplet Surface Properties on Excited-State Deactivation of Expanded Cage Bis(tridentate)Ruthenium(II) Complexes

Computational characterization of competing energy and electron transfer states in bimetallic donor-acceptor systems for photocatalytic conversion

Resonant X-ray photo-oxidation of light-harvesting iron (II/III) N-heterocyclic carbene complexes

Molecular and Interfacial Calculations of Iron(II) Light Harvesters

The electronic structure and reflectivity of PEDOT:PSS from density functional theory

DFT study of bare and dye-sensitized TiO2 clusters and nanocrystals

Photophysics and Photochemistry of Iron Carbene Complexes for Solar Energy Conversion and Photocatalysis

Dye-Sensitization of the TiO2 Rutile (110) Surface by Perylene Dyes: Quantum-Chemical Periodic B3LYP Computations

Development and Application of a ReaxFF Reactive Force Field for Oxidative Dehydrogenation on Vanadium Oxide Catalysts

Phosphonic acid adsorption at the TiO2 anatase (101) surface investigated by periodic hybrid HF-DFT computations

Spacer and Anchor Effects on the Electronic Coupling in Ruthenium-bis-Terpyridine Dye-Sensitized TiO2 Nanocrystals Studied by DFT

Spin propensity in resonant photoemission of transition metal complexes

Conformation sensitive charge transport in conjugated polymers

Orbital Topology Controlling Charge Injection in Quantum-Dot-Sensitized Solar Cells

Ligand-centered to metal-centered activation of a Rh() photosensitizer revealed by molecular dynamics simulations

High-Performance Hole Transport and Quasi-Balanced Ambipolar OFETs Based on D-A-A Thieno-benzo-isoindigo Polymers

Fe N‑Heterocyclic Carbene Complexes as Promising Photosensitizers

Computational Study of the Lowest Triplet State of Ruthenium Polypyridyl Complexes Used in Artificial Photosynthesis

Ligand manipulation of charge transfer excited state relaxation and spin crossover in [Fe(2,2′-bipyridine)2(CN)2]

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