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Moderate Humidity Delays Electron–Hole Recombination in Hybrid Organic–Inorganic Perovskites: Time-Domain Ab Initio Simulations Rationalize Experiments

The journal of physical chemistry letters, 2016-08, Vol.7 (16), p.3215-3222

2016

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Quantum Coherence Facilitates Efficient Charge Separation at a MoS2/MoSe2 van der Waals Junction

Nano letters, 2016-03, Vol.16 (3), p.1996-2003

2016

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Elimination of Charge Recombination Centers in Metal Halide Perovskites by Strain

Journal of the American Chemical Society, 2021-07, Vol.143 (26), p.9982-9990

2021

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Advanced Capabilities of the PYXAID Program: Integration Schemes, Decoherence Effects, Multiexcitonic States, and Field-Matter Interaction

Journal of chemical theory and computation, 2014-02, Vol.10 (2), p.789-804

2014

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Exciton Dissociation and Suppressed Charge Recombination at 2D Perovskite Edges: Key Roles of Unsaturated Halide Bonds and Thermal Disorder

Journal of the American Chemical Society, 2019-10, Vol.141 (39), p.15557-15566

2019

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Charge Separation and Recombination in Two-Dimensional MoS2/WS2: Time-Domain ab Initio Modeling

Chemistry of materials, 2017-03, Vol.29 (6), p.2466-2473

2017

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Dopants Control Electron–Hole Recombination at Perovskite–TiO2 Interfaces: Ab Initio Time-Domain Study

ACS nano, 2015-11, Vol.9 (11), p.11143-11155

2015

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Large-Scale Computations in Chemistry: A Bird’s Eye View of a Vibrant Field

Chemical reviews, 2015-06, Vol.115 (12), p.5797-5890

2015

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Sulfur Adatom and Vacancy Accelerate Charge Recombination in MoS2 but by Different Mechanisms: Time-Domain Ab Initio Analysis

Nano letters, 2017-12, Vol.17 (12), p.7962-7967

2017

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Decoherence-induced surface hopping

The Journal of chemical physics, 2012-12, Vol.137 (22), p.22A545-22A545

2012

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A Simple Solution to the Trivial Crossing Problem in Surface Hopping

The journal of physical chemistry letters, 2014-02, Vol.5 (4), p.713-719

2014

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Phonon-Assisted Ultrafast Charge Transfer at van der Waals Heterostructure Interface

Nano letters, 2017-10, Vol.17 (10), p.6435-6442

2017

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Nonadiabatic Dynamics of Charge Transfer and Singlet Fission at the Pentacene/C60 Interface

Journal of the American Chemical Society, 2014-01, Vol.136 (4), p.1599-1608

2014

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CO2 Photoreduction on Metal Oxide Surface Is Driven by Transient Capture of Hot Electrons: Ab Initio Quantum Dynamics Simulation

Journal of the American Chemical Society, 2020-02, Vol.142 (6), p.3214-3221

2020

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Control of Charge Recombination in Perovskites by Oxidation State of Halide Vacancy

Journal of the American Chemical Society, 2018-11, Vol.140 (46), p.15753-15763

2018

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Time-Domain Ab Initio Modeling of Photoinduced Dynamics at Nanoscale Interfaces

Annual review of physical chemistry, 2015-04, Vol.66 (1), p.549-579

2015

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Excited State Dynamics in Dual-Defects Modified Graphitic Carbon Nitride

The journal of physical chemistry letters, 2022-02, Vol.13 (4), p.1033-1041

2022

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Photoinduced Dynamics in Semiconductor Quantum Dots: Insights from Time-Domain ab Initio Studies

Accounts of chemical research, 2009-12, Vol.42 (12), p.2005-2016

Prezhdo, Oleg V

2009

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Low-frequency lattice phonons in halide perovskites explain high defect tolerance toward electron-hole recombination

Science advances, 2020-02, Vol.6 (7), p.eaaw7453-eaaw7453

2020

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Global Flux Surface Hopping Approach for Mixed Quantum-Classical Dynamics

Journal of chemical theory and computation, 2014-09, Vol.10 (9), p.3598-3605

2014

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Influence of Defects on Excited-State Dynamics in Lead Halide Perovskites: Time-Domain ab Initio Studies

The journal of physical chemistry letters, 2019-07, Vol.10 (13), p.3788-3804

2019

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Ferroelectric Alignment of Organic Cations Inhibits Nonradiative Electron–Hole Recombination in Hybrid Perovskites: Ab Initio Nonadiabatic Molecular Dynamics

The journal of physical chemistry letters, 2017-02, Vol.8 (4), p.812-818

2017

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Control of Charge Carriers Trapping and Relaxation in Hematite by Oxygen Vacancy Charge: Ab Initio Non-adiabatic Molecular Dynamics

Journal of the American Chemical Society, 2017-05, Vol.139 (19), p.6707-6717

2017

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Lewis Base Passivation of Hybrid Halide Perovskites Slows Electron–Hole Recombination: Time-Domain Ab Initio Analysis

The journal of physical chemistry letters, 2018-03, Vol.9 (5), p.1164-1171

2018

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Mixed quantum-classical dynamics for charge transport in organics

Physical chemistry chemical physics : PCCP, 2015-05, Vol.17 (19), p.12395-1246

2015

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Moderate Humidity Delays Electron–Hole Recombination in Hybrid Organic–Inorganic Perovskites: Time-Domain Ab Initio Simulations Rationalize Experiments

Quantum Coherence Facilitates Efficient Charge Separation at a MoS2/MoSe2 van der Waals Junction

Elimination of Charge Recombination Centers in Metal Halide Perovskites by Strain

Advanced Capabilities of the PYXAID Program: Integration Schemes, Decoherence Effects, Multiexcitonic States, and Field-Matter Interaction

Exciton Dissociation and Suppressed Charge Recombination at 2D Perovskite Edges: Key Roles of Unsaturated Halide Bonds and Thermal Disorder

Charge Separation and Recombination in Two-Dimensional MoS2/WS2: Time-Domain ab Initio Modeling

Dopants Control Electron–Hole Recombination at Perovskite–TiO2 Interfaces: Ab Initio Time-Domain Study

Large-Scale Computations in Chemistry: A Bird’s Eye View of a Vibrant Field

Sulfur Adatom and Vacancy Accelerate Charge Recombination in MoS2 but by Different Mechanisms: Time-Domain Ab Initio Analysis

Decoherence-induced surface hopping

A Simple Solution to the Trivial Crossing Problem in Surface Hopping

Phonon-Assisted Ultrafast Charge Transfer at van der Waals Heterostructure Interface

Nonadiabatic Dynamics of Charge Transfer and Singlet Fission at the Pentacene/C60 Interface

CO2 Photoreduction on Metal Oxide Surface Is Driven by Transient Capture of Hot Electrons: Ab Initio Quantum Dynamics Simulation

Control of Charge Recombination in Perovskites by Oxidation State of Halide Vacancy

Time-Domain Ab Initio Modeling of Photoinduced Dynamics at Nanoscale Interfaces

Excited State Dynamics in Dual-Defects Modified Graphitic Carbon Nitride

Photoinduced Dynamics in Semiconductor Quantum Dots: Insights from Time-Domain ab Initio Studies

Low-frequency lattice phonons in halide perovskites explain high defect tolerance toward electron-hole recombination

Global Flux Surface Hopping Approach for Mixed Quantum-Classical Dynamics

Influence of Defects on Excited-State Dynamics in Lead Halide Perovskites: Time-Domain ab Initio Studies

Ferroelectric Alignment of Organic Cations Inhibits Nonradiative Electron–Hole Recombination in Hybrid Perovskites: Ab Initio Nonadiabatic Molecular Dynamics

Control of Charge Carriers Trapping and Relaxation in Hematite by Oxygen Vacancy Charge: Ab Initio Non-adiabatic Molecular Dynamics

Lewis Base Passivation of Hybrid Halide Perovskites Slows Electron–Hole Recombination: Time-Domain Ab Initio Analysis

Mixed quantum-classical dynamics for charge transport in organics

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