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Nonadiabatic molecular dynamics simulations based on time-dependent density functional tight-binding method

The Journal of chemical physics, 2022-08, Vol.157 (8), p.084114-084114

2022

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Temperature dependence of the solid-liquid interface free energy of Ni and Al from molecular dynamics simulation of nucleation

The Journal of chemical physics, 2018-11, Vol.149 (17), p.174501-174501

2018

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NEXMD Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations

Journal of chemical theory and computation, 2020-09, Vol.16 (9), p.5771-5783

2020

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Barrier-Free Nucleation at Grain-Boundary Triple Junctions During Solid-State Phase Transformations

Physical review letters, 2016-12, Vol.117 (23), p.238001-238001, Article 238001

2016

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Competitive B2 and B33 Nucleation during Solidification of Ni50Zr50 Alloy: Molecular Dynamics Simulation and Classical Nucleation Theory

Journal of physical chemistry. C, 2019-03, Vol.123 (11), p.6685-6692

2019

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Excessive Visit-to-Visit Small and Dense Low-Density Lipoproteins Elevate Cerebral Small Vessel Disease Progression Risk in the Elderly

Frontiers in neurology, 2022-06, Vol.13, p.851735-851735

2022

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High salt intake damages myocardial viability and induces cardiac remodeling via chronic inflammation in the elderly

Frontiers in cardiovascular medicine, 2022-10, Vol.9, p.952691-952691

2022

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Enhanced organic pollutant removal in saline wastewater by a tripolyphosphate-Fe0/H2O2 system: Key role of tripolyphosphate and reactive oxygen species generation

Journal of hazardous materials, 2023-09, Vol.457, p.131821-131821, Article 131821

2023

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Amelioration of gait and balance disorders by rosuvastatin is associated with changes in cerebrovascular reactivity in older patients with hypertensive treatment

Hypertension research, 2024-05

2024

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Overcoming the Time Limitation in Molecular Dynamics Simulation of Crystal Nucleation: A Persistent-Embryo Approach

Physical review letters, 2018-02, Vol.120 (8), p.085703-085703, Article 085703

2018

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Nonadiabatic Molecular Dynamics Study of the Relaxation Pathways of Photoexcited Cyclooctatetraene

The journal of physical chemistry letters, 2021-06, Vol.12 (24), p.5716-5722

2021

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Monitoring molecular vibronic coherences in a bichromophoric molecule by ultrafast X-ray spectroscopy

Chemical science (Cambridge), 2021-04, Vol.12 (14), p.5286-5294

2021

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Low shear stress inhibits endothelial mitophagy via caveolin-1/miR-7-5p/SQSTM1 signaling pathway

Atherosclerosis, 2022-09, Vol.356, p.9-17

2022

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First Principles Nonadiabatic Excited-State Molecular Dynamics in NWChem

Journal of chemical theory and computation, 2020-10, Vol.16 (10), p.6418-6427

2020

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An Ab Initio Multiple Cloning Method for Non-Adiabatic Excited-State Molecular Dynamics in NWChem

Journal of chemical theory and computation, 2021-06, Vol.17 (6), p.3629-3643

2021

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Nonadiabatic Excited-State Molecular Dynamics Methodologies: Comparison and Convergence

The journal of physical chemistry letters, 2021-03, Vol.12 (11), p.2970-2982

2021

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WFOT: A Wave Function Overlap Tool between Single- and Multi-Reference Electronic Structure Methods for Spectroscopy Simulation

Journal of chemical theory and computation, 2024-06, Vol.20 (11), p.4804-4819

2024

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Nonadiabatic Molecular Dynamics Study of the Relaxation Pathways of Photoexcited Cyclooctatetraene

The journal of physical chemistry letters, 2021-06, Vol.12 (24)

2021

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Efficient removal of bisphenol A by a novel biochar-based Fe/C granule via persulfate activation: Performance, mechanism, and toxicity assessment

Process safety and environmental protection, 2023-01, Vol.169, p.48-60

2023

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Monitoring vibronic coherences and molecular aromaticity in photoexcited cyclooctatetraene with an X-ray probe: a simulation study

Chemical science (Cambridge), 2023-03, Vol.14 (11), p.2971-2982

2023

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Competitive B2 and B33 Nucleation during Solidification of Ni 50 Zr 50 Alloy: Molecular Dynamics Simulation and Classical Nucleation Theory

Journal of physical chemistry. C, 2019-02, Vol.123 (11)

2019

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NWChem: Recent and Ongoing Developments

Journal of chemical theory and computation, 2023-10, Vol.19 (20), p.7077-7096

2023

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NEXMD v2.0 Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations

Journal of chemical theory and computation, 2023-08, Vol.19 (16), p.5356-5368

2023

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Non-Adiabatic Excited State Molecular Dynamics Methodologies: comparison and convergence

The journal of physical chemistry letters, 2021-03, Vol.12 (11)

2021

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Simulation Study of Heterogeneous Nucleation at Grain Boundaries During the Austenite-Ferrite Phase Transformation: Comparing the Classical Model with the Multi-Phase Field Nudged Elastic Band Method

Metallurgical and materials transactions. A, Physical metallurgy and materials science, 2017-06, Vol.48 (6), p.2730-2738

2017

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Nonadiabatic molecular dynamics simulations based on time-dependent density functional tight-binding method

Temperature dependence of the solid-liquid interface free energy of Ni and Al from molecular dynamics simulation of nucleation

NEXMD Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations

Barrier-Free Nucleation at Grain-Boundary Triple Junctions During Solid-State Phase Transformations

Competitive B2 and B33 Nucleation during Solidification of Ni50Zr50 Alloy: Molecular Dynamics Simulation and Classical Nucleation Theory

Excessive Visit-to-Visit Small and Dense Low-Density Lipoproteins Elevate Cerebral Small Vessel Disease Progression Risk in the Elderly

High salt intake damages myocardial viability and induces cardiac remodeling via chronic inflammation in the elderly

Enhanced organic pollutant removal in saline wastewater by a tripolyphosphate-Fe0/H2O2 system: Key role of tripolyphosphate and reactive oxygen species generation

Amelioration of gait and balance disorders by rosuvastatin is associated with changes in cerebrovascular reactivity in older patients with hypertensive treatment

Overcoming the Time Limitation in Molecular Dynamics Simulation of Crystal Nucleation: A Persistent-Embryo Approach

Nonadiabatic Molecular Dynamics Study of the Relaxation Pathways of Photoexcited Cyclooctatetraene

Monitoring molecular vibronic coherences in a bichromophoric molecule by ultrafast X-ray spectroscopy

Low shear stress inhibits endothelial mitophagy via caveolin-1/miR-7-5p/SQSTM1 signaling pathway

First Principles Nonadiabatic Excited-State Molecular Dynamics in NWChem

An Ab Initio Multiple Cloning Method for Non-Adiabatic Excited-State Molecular Dynamics in NWChem

Nonadiabatic Excited-State Molecular Dynamics Methodologies: Comparison and Convergence

WFOT: A Wave Function Overlap Tool between Single- and Multi-Reference Electronic Structure Methods for Spectroscopy Simulation

Nonadiabatic Molecular Dynamics Study of the Relaxation Pathways of Photoexcited Cyclooctatetraene

Efficient removal of bisphenol A by a novel biochar-based Fe/C granule via persulfate activation: Performance, mechanism, and toxicity assessment

Monitoring vibronic coherences and molecular aromaticity in photoexcited cyclooctatetraene with an X-ray probe: a simulation study

Competitive B2 and B33 Nucleation during Solidification of Ni 50 Zr 50 Alloy: Molecular Dynamics Simulation and Classical Nucleation Theory

NWChem: Recent and Ongoing Developments

NEXMD v2.0 Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations

Non-Adiabatic Excited State Molecular Dynamics Methodologies: comparison and convergence

Simulation Study of Heterogeneous Nucleation at Grain Boundaries During the Austenite-Ferrite Phase Transformation: Comparing the Classical Model with the Multi-Phase Field Nudged Elastic Band Method

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