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Journal of Chemical Theory and Computation|February 22, 2023
Self-Consistent-Charge Density-Functional Tight-Binding Parameters for Modeling an All-Solid-State Lithium BatteryRongzhi Gao, Ziyang Hu, Jianjun Mao, et al.Nature Communications|November 25, 2025
A foundation machine learning potential with polarizable long-range interactions for materials modellingRongzhi Gao, ChiYung Yam, Jianjun Mao, et al.The Journal of Chemical Physics|December 13, 2022
Investigation of plasmon relaxation mechanisms using nonadiabatic molecular dynamicsXiaoyan Wu, Baopi Liu, Thomas Frauenheim, et al.The Journal of Physical Chemistry Letters|May 16, 2022
Anisotropic Phononic and Electronic Thermal Transport in BeN<sub>4</sub>Zhen Tong, Alessandro Pecchia, ChiYung Yam, et al.The Journal of Physical Chemistry. A|February 3, 2022
Improving Density Functional Prediction of Molecular Thermochemical Properties with a Machine-Learning-Corrected Generalized Gradient ApproximationJingChun Wang, DaDi Zhang, Rui-Xue Xu, et al.The Journal of Chemical Physics|April 17, 2015
Time-dependent density functional theory for open systems with a positivity-preserving decomposition scheme for environment spectral functionsRuLin Wang, Xiao Zheng, YanHo Kwok, et al.ACS Omega|July 21, 2025
Enhancing Accuracy and Feature Insights in Hydration Free Energy Predictions for Small Molecules with Machine LearningMingjun Han, Yukai Zhang, Taotao Yu, et al.Physical Chemistry Chemical Physics : PCCP|March 18, 2020
Controlling the emission frequency of graphene nanoribbon emitters based on spatially excited topological boundary statesXiaoyan Wu, Rulin Wang, Na Liu, et al.Journal of Chemical Theory and Computation|August 25, 2022
First-Principles Nonequilibrium Green's Function Approach to Energy Conversion in Nanoscale OptoelectronicsXiaoyan Wu, Rulin Wang, Hao Zou, et al.The Journal of Chemical Physics|January 7, 2014
Frequency-domain multiscale quantum mechanics/electromagnetics simulation methodLingyi Meng, Zhenyu Yin, ChiYung Yam, et al.Pageof 6