Huajing Song
YOU?
Author Swipe
View article: Combined effect of skeletal muscle mass loss and elevated insulin resistance on heart failure risk in older adults: a community-based longitudinal cohort study
Combined effect of skeletal muscle mass loss and elevated insulin resistance on heart failure risk in older adults: a community-based longitudinal cohort study Open
View article: Sarcopenia and Insulin Resistance Collective Effect on Atrial Fibrillation Risk: A Non‐Diabetic Elderly Cohort Study
Sarcopenia and Insulin Resistance Collective Effect on Atrial Fibrillation Risk: A Non‐Diabetic Elderly Cohort Study Open
Background Appendicular skeletal muscle mass index (ASMI), a crucial indicator of sarcopenia and estimated glucose disposal rate (eGDR), a surrogate marker of insulin resistance (IR), are associated with the risk of cardiovascular diseases…
View article: WFOT: A Wave Function Overlap Tool between Single- and Multi-Reference Electronic Structure Methods for Spectroscopy Simulation
WFOT: A Wave Function Overlap Tool between Single- and Multi-Reference Electronic Structure Methods for Spectroscopy Simulation Open
We report the development of a novel diagnostic tool, named wave function overlap tool (WFOT), designed to evaluate the overlap between wave functions computed at single-reference [i.e., time-dependent density functional theory or configur…
View article: Development of new ab-initio Non-Adiabatic Excited- State Molecular Dynamics methods in NWChem
Development of new ab-initio Non-Adiabatic Excited- State Molecular Dynamics methods in NWChem Open
View article: NWChem: Recent and Ongoing Developments
NWChem: Recent and Ongoing Developments Open
This paper summarizes developments in the NWChem computational chemistry suite since the last major release (NWChem 7.0.0). Specifically, we focus on functionality, along with input blocks, that is accessible in the current stable release …
View article: Monitoring vibronic coherences and molecular aromaticity in photoexcited cyclooctatetraene with an X-ray probe: a simulation study
Monitoring vibronic coherences and molecular aromaticity in photoexcited cyclooctatetraene with an X-ray probe: a simulation study Open
Monitoring conical intersection and aromaticity changes in photo-relaxation of cyclooctatetraene by TRUECARS and TRXD.
View article: High salt intake damages myocardial viability and induces cardiac remodeling via chronic inflammation in the elderly
High salt intake damages myocardial viability and induces cardiac remodeling via chronic inflammation in the elderly Open
Background The heart is an important target organ for the harmful effects of high dietary salt intake. However, the effects and associations of high salt intake on myocardial viability, cardiac function changes, and myocardial remodeling a…
View article: Nonadiabatic molecular dynamics simulations based on time-dependent density functional tight-binding method
Nonadiabatic molecular dynamics simulations based on time-dependent density functional tight-binding method Open
Nonadiabatic excited state molecular dynamics underpin many photophysical and photochemical phenomena, such as exciton dynamics, and charge separation and transport. In this work, we present an efficient nonadiabatic molecular dynamics (NA…
View article: Excessive Visit-to-Visit Small and Dense Low-Density Lipoproteins Elevate Cerebral Small Vessel Disease Progression Risk in the Elderly
Excessive Visit-to-Visit Small and Dense Low-Density Lipoproteins Elevate Cerebral Small Vessel Disease Progression Risk in the Elderly Open
Objective Small and dense low-density lipoprotein (sdLDL) elevation may be among the most sensitive early biomarkers for nascent cardiovascular disease. This study, therefore, investigated the association between visit-to-visit changes in …
View article: Nonadiabatic Molecular Dynamics Study of the Relaxation Pathways of Photoexcited Cyclooctatetraene
Nonadiabatic Molecular Dynamics Study of the Relaxation Pathways of Photoexcited Cyclooctatetraene Open
In the current study, we present nonadiabatic (NAMD) and adiabatic molecular dynamics simulations of the transition-state dynamics of photoexcited cyclooctatetraene (COT). The equilibrium-state structure and absorption spectra are analyzed…
View article: An Ab Initio Multiple Cloning Method for Non-Adiabatic Excited-State Molecular Dynamics in NWChem
An Ab Initio Multiple Cloning Method for Non-Adiabatic Excited-State Molecular Dynamics in NWChem Open
The recently developed ab-initio multiple cloning (AIMC) approach based on the multicongurational Ehrenfest (MCE) method provides a powerful and accurate way of describing the excited-state dynamics of molecular systems. The AIMC method is…
View article: Implemented advance Surface-Hopping functional in time dependent Density Functional Theory (TDDFT) simulator package for modeling of nonlinear X-ray spectroscopy in complex molecular materials
Implemented advance Surface-Hopping functional in time dependent Density Functional Theory (TDDFT) simulator package for modeling of nonlinear X-ray spectroscopy in complex molecular materials Open
in their ground and electronic excited states. The TDDFT simulations reproduce all of the experimentally observed features in Ru L3-edge XA spectra within the experimental resolution (0.4 eV). Our simulations identify ligand-specific charg…
View article: Nonadiabatic Excited-State Molecular Dynamics Methodologies: Comparison and Convergence
Nonadiabatic Excited-State Molecular Dynamics Methodologies: Comparison and Convergence Open
Direct atomistic simulation of nonadiabatic molecular dynamics is a challenging goal that allows important insights into fundamental physical phenomena. A variety of frameworks, ranging from fully quantum treatment of nuclei to semiclassic…
View article: Monitoring molecular vibronic coherences in a bichromophoric molecule by ultrafast X-ray spectroscopy
Monitoring molecular vibronic coherences in a bichromophoric molecule by ultrafast X-ray spectroscopy Open
Coherences during the non-adiabatic dynamics of a bichromophoric molecules are probed via stimulated X-ray Raman signals. They survive for several hundred femtoseconds, despite highly heterogeneous contributions across the molecular sampli…
View article: First Principles Nonadiabatic Excited-State Molecular Dynamics in NWChem
First Principles Nonadiabatic Excited-State Molecular Dynamics in NWChem Open
Computational simulation of nonadiabatic molecular dynamics is an indispensable tool for understanding complex photoinduced processes such as internal conversion, energy transfer, charge separation, and spatial localization of excitons, to…
View article: Competitive B2 and B33 Nucleation during Solidification of Ni<sub>50</sub>Zr<sub>50</sub> Alloy: Molecular Dynamics Simulation and Classical Nucleation Theory
Competitive B2 and B33 Nucleation during Solidification of Ni<sub>50</sub>Zr<sub>50</sub> Alloy: Molecular Dynamics Simulation and Classical Nucleation Theory Open
We investigated the homogenous nucleation of the stoichiometric B2 and B33\nphases in the Ni50Zr50 alloy using the persistent embryo method and the\nclassical nucleation theory. The two phases become very close competitors at\nlarge superc…
View article: Molecular dynamics simulation of phase competition in terbium
Molecular dynamics simulation of phase competition in terbium Open
The competition among multiple solid phases determines the final microstructures of a material. Such competition can originate at the very beginning of the solidification process. We report the results of molecular dynamics simulation of t…
View article: Temperature dependence of the solid-liquid interface free energy of Ni and Al from molecular dynamics simulation of nucleation
Temperature dependence of the solid-liquid interface free energy of Ni and Al from molecular dynamics simulation of nucleation Open
The temperature dependence of the solid-liquid interfacial free energy, γ, is investigated for Al and Ni at the undercooled temperature regime based on a recently developed persistent-embryo method. The atomistic description of the nucleus…
View article: Effect of samarium doping on the nucleation of fcc-aluminum in undercooled liquids
Effect of samarium doping on the nucleation of fcc-aluminum in undercooled liquids Open
View article: Molecular dynamics simulation of the solid-liquid interface migration in terbium
Molecular dynamics simulation of the solid-liquid interface migration in terbium Open
We developed a Tb embedded atom method potential which properly reproduces the liquid structure obtained from the ab initio molecular dynamics simulation, the hexagonal close packed (hcp)-body-centered cubic (bcc) phase transformation, and…
View article: Overcoming the Time Limitation in Molecular Dynamics Simulation of Crystal Nucleation: A Persistent-Embryo Approach
Overcoming the Time Limitation in Molecular Dynamics Simulation of Crystal Nucleation: A Persistent-Embryo Approach Open
The crystal nucleation from liquid in most cases is too rare to be accessed within the limited time scales of the conventional molecular dynamics (MD) simulation. Here, we developed a "persistent embryo" method to facilitate crystal nuclea…
View article: Effects of Dopants on the Glass Forming Ability in Al-Based Metallic Alloy
Effects of Dopants on the Glass Forming Ability in Al-Based Metallic Alloy Open
View article: Overcoming the time limitation in Molecular Dynamics simulation of crystal nucleation: a persistent-embryo approach
Overcoming the time limitation in Molecular Dynamics simulation of crystal nucleation: a persistent-embryo approach Open
The crystal nucleation from liquid in most cases is too rare to be accessed within the limited timescales of the conventional molecular dynamics (MD) simulation. Here, we developed a "persistent embryo" method to facilitate crystal nucleat…