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Plane-wave pseudopotential implementation and performance of SCAN meta-GGA exchange-correlation functional for extended systems

The Journal of chemical physics, 2017-06, Vol.146 (22), p.224105-224105

2017

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Temperature dependence of nuclear quantum effects on liquid water via artificial neural network model based on SCAN meta-GGA functional

The Journal of chemical physics, 2020-07, Vol.153 (4), p.044114-044114

2020

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Dynamical transition orbitals: A particle–hole description in real-time TDDFT dynamics

The Journal of chemical physics, 2021-02, Vol.154 (5), p.054107-054107

2021

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All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals

The Journal of chemical physics, 2020-01, Vol.152 (4), p.044105-044105

2020

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Simulating electronic excitation and dynamics with real-time propagation approach to TDDFT within plane-wave pseudopotential formulation

The Journal of chemical physics, 2021-09, Vol.155 (10), p.100901-100901

2021

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All-electron real-time and imaginary-time time-dependent density functional theory within a numeric atom-centered basis function framework

The Journal of chemical physics, 2021-10, Vol.155 (15), p.154801-154801

2021

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Propagation of maximally localized Wannier functions in real-time TDDFT

The Journal of chemical physics, 2019-05, Vol.150 (19), p.194113-194113

2019

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Communication: Modeling of concentration dependent water diffusivity in ionic solutions: Role of intermolecular charge transfer

The Journal of chemical physics, 2015-12, Vol.143 (24), p.241101-241101

2015

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Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites

Physical review letters, 2018-10, Vol.121 (14), p.146401-146401, Article 146401

2018

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Role of Four-Fold Coordinated Titanium and Quantum Confinement in CO2 Reduction at Titania Surface

Journal of the American Chemical Society, 2012-12, Vol.134 (50), p.20266-20269

2012

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Nuclear–electronic orbital approach to quantization of protons in periodic electronic structure calculations

The Journal of chemical physics, 2022-06, Vol.156 (22), p.224111-224111

2022

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Role of Semiconducting and Metallic Tubes in P3HT/Carbon-Nanotube Photovoltaic Heterojunctions: Density Functional Theory Calculations

Nano letters, 2008-03, Vol.8 (3), p.908-912

2008

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Erratum: “Propagation of maximally localized Wannier functions in real-time TDDFT” [J. Chem. Phys. 150, 194113 (2019)]

The Journal of chemical physics, 2019-10, Vol.151 (13), p.139901-139901

2019

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Insights on Interfacial Charge Transfer Across P3HT/Fullerene Photovoltaic Heterojunction from Ab Initio Calculations

Nano letters, 2007-07, Vol.7 (7), p.1967-1972

2007

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Role of Charge Transfer in Water Diffusivity in Aqueous Ionic Solutions

The journal of physical chemistry letters, 2014-08, Vol.5 (15), p.2711-2716

2014

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Diffusion quantum Monte Carlo study of martensitic phase transition energetics: The case of phosphorene

The Journal of chemical physics, 2016-09, Vol.145 (12), p.124705-124705

2016

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Mechanism of Thermal Reversal of the (Fulvalene)tetracarbonyldiruthenium Photoisomerization: Toward Molecular Solar-Thermal Energy Storage

Angewandte Chemie (International ed.), 2010-11, Vol.49 (47), p.8926-8929

2010

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Ion-Type Dependence of DNA Electronic Excitation in Water under Proton, α‑Particle, and Carbon Ion Irradiation: A First-Principles Simulation Study

The journal of physical chemistry. B, 2023-12, Vol.127 (50), p.10700-10709

2023

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Nuclear Quantum Effect and Its Temperature Dependence in Liquid Water from Random Phase Approximation via Artificial Neural Network

The journal of physical chemistry letters, 2021-07, Vol.12 (27), p.6354-6362

2021

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Molecular Control of Floquet Topological Phase in Non-adiabatic Thouless Pumping

The journal of physical chemistry letters, 2023-09, Vol.14 (36), p.8205-8212

2023

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Free Energy Profile of NaCl in Water: First-Principles Molecular Dynamics with SCAN and ωB97X‑V Exchange–Correlation Functionals

Journal of chemical theory and computation, 2018-02, Vol.14 (2), p.884-893

2018

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Quantum Dynamics Simulation of Electrons in Materials on High-Performance Computers

Computing in science & engineering, 2014-09, Vol.16 (5), p.54-60

2014

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Nonlinear electronic excitation in water under proton irradiation: a first principles study

Physical chemistry chemical physics : PCCP, 2022-03, Vol.24 (9), p.5598-563

2022

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Nonlinear electronic excitation in water under proton irradiation: a first principles study

Physical chemistry chemical physics : PCCP, 2022-02, Vol.24 (9)

2022

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Quantum Confinement and Decoherence Effect on Excited Electron Transfer at the Semiconductor–Molecule Interface: A First-Principles Dynamics Study

Journal of physical chemistry. C, 2023-01, Vol.127 (1), p.532-541

2023

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Plane-wave pseudopotential implementation and performance of SCAN meta-GGA exchange-correlation functional for extended systems

Temperature dependence of nuclear quantum effects on liquid water via artificial neural network model based on SCAN meta-GGA functional

Dynamical transition orbitals: A particle–hole description in real-time TDDFT dynamics

All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals

Simulating electronic excitation and dynamics with real-time propagation approach to TDDFT within plane-wave pseudopotential formulation

All-electron real-time and imaginary-time time-dependent density functional theory within a numeric atom-centered basis function framework

Propagation of maximally localized Wannier functions in real-time TDDFT

Communication: Modeling of concentration dependent water diffusivity in ionic solutions: Role of intermolecular charge transfer

Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites

Role of Four-Fold Coordinated Titanium and Quantum Confinement in CO2 Reduction at Titania Surface

Nuclear–electronic orbital approach to quantization of protons in periodic electronic structure calculations

Role of Semiconducting and Metallic Tubes in P3HT/Carbon-Nanotube Photovoltaic Heterojunctions: Density Functional Theory Calculations

Erratum: “Propagation of maximally localized Wannier functions in real-time TDDFT” [J. Chem. Phys. 150, 194113 (2019)]

Insights on Interfacial Charge Transfer Across P3HT/Fullerene Photovoltaic Heterojunction from Ab Initio Calculations

Role of Charge Transfer in Water Diffusivity in Aqueous Ionic Solutions

Diffusion quantum Monte Carlo study of martensitic phase transition energetics: The case of phosphorene

Mechanism of Thermal Reversal of the (Fulvalene)tetracarbonyldiruthenium Photoisomerization: Toward Molecular Solar-Thermal Energy Storage

Ion-Type Dependence of DNA Electronic Excitation in Water under Proton, α‑Particle, and Carbon Ion Irradiation: A First-Principles Simulation Study

Nuclear Quantum Effect and Its Temperature Dependence in Liquid Water from Random Phase Approximation via Artificial Neural Network

Molecular Control of Floquet Topological Phase in Non-adiabatic Thouless Pumping

Free Energy Profile of NaCl in Water: First-Principles Molecular Dynamics with SCAN and ωB97X‑V Exchange–Correlation Functionals

Quantum Dynamics Simulation of Electrons in Materials on High-Performance Computers

Nonlinear electronic excitation in water under proton irradiation: a first principles study

Nonlinear electronic excitation in water under proton irradiation: a first principles study

Quantum Confinement and Decoherence Effect on Excited Electron Transfer at the Semiconductor–Molecule Interface: A First-Principles Dynamics Study

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