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Quantum-classical rate coefficient datasets of vibrational energy transfer in carbon monoxide based on highly accurate potential energy surface 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2024, 卷号: 160, 期号: 8, 页码: 15
Authors:  Hong QZ(洪启臻);  Storchi, Loriano;  Coletti, Cecilia;  Li, Jia;  Sun QH(孙泉华);  Li, Jun
Favorite  |  View/Download：9/0  |  Submit date：2024/05/14
Function of cleavage strength for symmetrical tilt grain boundaries 期刊论文
ENGINEERING FRACTURE MECHANICS, 2024, 卷号: 295, 页码: 14
Authors:  Hu SW(胡世威);  Liang, Hao;  Yin, Yihui;  Liang, Yanxiang;  Zhang, Yuanzhang;  Yan, Yabin;  Li, Xiang
Favorite  |  View/Download：67/0  |  Submit date：2024/02/05
Cleavage strength  Grain boundaries  Theoretical model  Ab initio tensile simulation  Critical energy release rate  
Stable and 7.7 wt% hydrogen storage capacity of Ti decorated Irida-Graphene from first-principles calculations 期刊论文
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2024, 卷号: 50, 页码: 738-748
Authors:  Tan, Yongkang;  Tao, Xiaoma;  Ouyang, Yifang;  Peng Q(彭庆)
Favorite  |  View/Download：56/0  |  Submit date：2024/02/05
Irida-graphene  Hydrogen storage  Titanium decoration  First-principles calculation  
Collision integrals of electronically excited atoms in air plasmas. I. N-N and O-O interactions 期刊论文
PLASMA SOURCES SCIENCE & TECHNOLOGY, 2023, 卷号: 32, 期号: 12, 页码: 28
Authors:  Zhao WS(赵文胜);  Hong QZ(洪启臻);  Yang, Chao;  Sun QH(孙泉华);  Hu Y(胡远)
Adobe PDF(1803Kb)  |  Favorite  |  View/Download：57/6  |  Submit date：2024/01/02
collision integrals  potential energy curves  air plasmas  N-N and O-O interactions  electronic excitation  
Improved Quantum-Classical Treatment of N2-N2 Inelastic Collisions: Effect of the Potentials and Complete Rate Coefficient Data Sets 期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2023, 卷号: 19, 期号: 23, 页码: 8557-8571
Authors:  Hong QZ(洪启臻);  Storchi, Loriano;  Sun QH(孙泉华);  Bartolomei, Massimiliano;  Pirani, Fernando;  Coletti, Cecilia
Adobe PDF(5231Kb)  |  Favorite  |  View/Download：45/6  |  Submit date：2024/01/22
Topological states of thermoelectric Yb-filled skutterudites 期刊论文
PHYSICAL REVIEW B, 2023, 卷号: 107, 期号: 12, 页码: 125202
Authors:  Pang, HongJie;  Yu, Hao;  Li, WeiJian;  Chen, LiuCheng;  Qiu, PengFei;  Peng Q(彭庆);  Chen, XiaoJia
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Occurrence characteristics and influential factors of movable oil in nano-pores by molecular dynamics simulation 期刊论文
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 2022, 卷号: 655, 页码: 10
Authors:  Luo,Yongcheng;  Xiao,Hanmin;  Liu,Xiangui;  Zheng TY(郑太毅)
Adobe PDF(11320Kb)  |  Favorite  |  View/Download：171/48  |  Submit date：2022/11/21
Adsorption  Potential energy  Self -diffusion coefficient  Molecular dynamics  
Mechanisms of the improved stiffness of flexible polymers under impact loading 期刊论文
NANOTECHNOLOGY REVIEWS, 2022, 卷号: 11, 期号: 1, 页码: 3281-3291
Authors:  Chen,Fengxiao;  Fan,Jitang;  Hui,David;  Wang C(王超);  Yuan FP(袁福平);  Wu XL(武晓雷)
Adobe PDF(3400Kb)  |  Favorite  |  View/Download：158/30  |  Submit date：2023/02/03
soft segment  flexible polymer  stiffness  strain rate  molecular dynamics  
Density Functional Theory Calculations of Equilibrium Mo Isotope Fractionation Factors among MoOxS4-x2- Species in the Aqueous Phase by the ONIOM Method 期刊论文
ACS EARTH AND SPACE CHEMISTRY, 2022, 页码: 14
Authors:  He YY(何雨旸);  Gao,Caihong;  Wei,Wei;  Liu,Yun
Adobe PDF(3228Kb)  |  Favorite  |  View/Download：441/284  |  Submit date：2023/02/03
paleoredox proxy  ab initio molecular dynamics  implicit solvent model  dispersion correction  water-droplet  periodical boundary condition  
基于机器学习的干酪根分子重构及裂解化学-力学机制研究 学位论文
博士论文，北京: 中国科学院大学, 2022
Authors:  康 东亮
Adobe PDF(9633Kb)  |  Favorite  |  View/Download：204/8  |  Submit date：2023/01/13
力能学  组合爆炸  机器学习  干酪根分子重构  裂解化学-力学性质