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Nonadiabatic dynamics of cobalt tricarbonyl nitrosyl for ligand dissociation induced by electronic excitation

Scientific reports, 2021-04, Vol.11 (1), p.8997-8997, Article 8997

2021

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eReaxFF: A Pseudoclassical Treatment of Explicit Electrons within Reactive Force Field Simulations

Journal of chemical theory and computation, 2016-08, Vol.12 (8), p.3463-3472

2016

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Anatomy of the Photochemical Reaction: Excited-State Dynamics Reveals the C–H Acidity Mechanism of Methoxy Photo-oxidation on Titania

The journal of physical chemistry letters, 2015-05, Vol.6 (9), p.1624-1627

2015

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How Gene Order Is Influenced by the Biophysics of Transcription Regulation

Proceedings of the National Academy of Sciences - PNAS, 2007-08, Vol.104 (35), p.13948-13953

2007

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Preparation, Applications, and Digital Simulation of Carbon Interdigitated Array Electrodes

Analytical chemistry (Washington), 2014-08, Vol.86 (15), p.7391-7398

2014

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Imaginary-Time Time-Dependent Density Functional Theory and Its Application for Robust Convergence of Electronic States

Journal of chemical theory and computation, 2019-11, Vol.15 (11), p.6036-6045

2019

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Correlated electron dynamics in quantum-dot sensitized solar cell: Kadanoff-Baym versus Markovian approach

Physical review. B, Condensed matter and materials physics, 2012-06, Vol.85 (24), Article 241309

2012

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Real-Time TD-DFT with Classical Ion Dynamics: Methodology and Applications

Journal of chemical theory and computation, 2016-02, Vol.12 (2), p.466-476

2016

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Application of Pontryagin's minimum principle to Grover's quantum search problem

Physical review. A, 2019-08, Vol.100 (2), Article 022327

2019

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Band alignment in quantum wells from automatically tuned DFT+U

Physical chemistry chemical physics : PCCP, 2019-03, Vol.21 (11), p.5966-5973

2019

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Reassessing Graphene Absorption and Emission Spectroscopy

Nano letters, 2017-10, Vol.17 (10), p.6077-6082

2017

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Reaction-Induced Excitations and Their Effect on Surface Chemistry

ACS catalysis, 2018-11, Vol.8 (11), p.10358-10363

2018

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Dynamics of the Photogenerated Hole at the Rutile TiO2(110)/Water Interface: A Nonadiabatic Simulation Study

Journal of physical chemistry. C, 2014-11, Vol.118 (47), p.27393-27401

2014

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Preparation, Applications, and Digital Simulation of Carbon Interdigitated Array Electrodes

Analytical chemistry (Washington), 2014-07, Vol.86 (15)

2014

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Time of Flight Electrochemistry: Diffusion Coefficient Measurements Using Interdigitated Array (IDA) Electrodes

Journal of the Electrochemical Society, 2014-01, Vol.161 (13), p.H3015-H3019

2014

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Polaron-induced phonon localization and stiffening in rutile TiO2

Physical review. B, 2017-11, Vol.96 (19)

2017

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Density functional theory beyond the Born-Oppenheimer approximation: Accurate treatment of the ionic zero-point motion

Physical review. B, 2018-11, Vol.98 (19), Article 195112

2018

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Low-cost visible-light photosynthesis of water and adsorbed carbon dioxide into long-chain hydrocarbons

Chemical physics letters, 2020-01, Vol.739, p.136985, Article 136985

2020

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Polaron-induced phonon localization and stiffening in rutile $\mathrm{TiO_2}

Physical review. B, 2017-11, Vol.96 (19)

2017

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Polaron-induced phonon localization and stiffening in rutile TiO 2

Physical review. B, 2017-11, Vol.96 (19), Article 195165

2017

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Complex Microsatellite Dynamics in the Myostatin Gene Within Ruminants

Journal of molecular evolution, 2008-03, Vol.66 (3), p.258-265, Article 258

2008

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Protein knot server: detection of knots in protein structures

Nucleic acids research, 2007-07, Vol.35 (Web Server issue), p.W425-W428

2007

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Internal relaxation in dye sensitized solar cells based on Zn2SnO4 nanostructures

The Journal of chemical physics, 2012-12, Vol.137 (24), p.244704

2012

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Dynamics of the Photogenerated Hole at the Rutile TiO 2 (110)/Water Interface: A Nonadiabatic Simulation Study

Journal of physical chemistry. C, 2014-11, Vol.118 (47), p.27393-27401

2014

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Impact of Vibrations and Electronic Coherence on Electron Transfer in Flat Molecular Wires

MRS advances, 2017-01, Vol.2 (14), p.811-816

2017

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Nonadiabatic dynamics of cobalt tricarbonyl nitrosyl for ligand dissociation induced by electronic excitation

eReaxFF: A Pseudoclassical Treatment of Explicit Electrons within Reactive Force Field Simulations

Anatomy of the Photochemical Reaction: Excited-State Dynamics Reveals the C–H Acidity Mechanism of Methoxy Photo-oxidation on Titania

How Gene Order Is Influenced by the Biophysics of Transcription Regulation

Preparation, Applications, and Digital Simulation of Carbon Interdigitated Array Electrodes

Imaginary-Time Time-Dependent Density Functional Theory and Its Application for Robust Convergence of Electronic States

Correlated electron dynamics in quantum-dot sensitized solar cell: Kadanoff-Baym versus Markovian approach

Real-Time TD-DFT with Classical Ion Dynamics: Methodology and Applications

Application of Pontryagin's minimum principle to Grover's quantum search problem

Band alignment in quantum wells from automatically tuned DFT+U

Reassessing Graphene Absorption and Emission Spectroscopy

Reaction-Induced Excitations and Their Effect on Surface Chemistry

Dynamics of the Photogenerated Hole at the Rutile TiO2(110)/Water Interface: A Nonadiabatic Simulation Study

Preparation, Applications, and Digital Simulation of Carbon Interdigitated Array Electrodes

Time of Flight Electrochemistry: Diffusion Coefficient Measurements Using Interdigitated Array (IDA) Electrodes

Polaron-induced phonon localization and stiffening in rutile TiO2

Density functional theory beyond the Born-Oppenheimer approximation: Accurate treatment of the ionic zero-point motion

Low-cost visible-light photosynthesis of water and adsorbed carbon dioxide into long-chain hydrocarbons

Polaron-induced phonon localization and stiffening in rutile $\mathrm{TiO_2}

Polaron-induced phonon localization and stiffening in rutile TiO 2

Complex Microsatellite Dynamics in the Myostatin Gene Within Ruminants

Protein knot server: detection of knots in protein structures

Internal relaxation in dye sensitized solar cells based on Zn2SnO4 nanostructures

Dynamics of the Photogenerated Hole at the Rutile TiO 2 (110)/Water Interface: A Nonadiabatic Simulation Study

Impact of Vibrations and Electronic Coherence on Electron Transfer in Flat Molecular Wires

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