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Defining kerogen maturity from orbital hybridization by machine learning 期刊论文
FUEL, 2022, 卷号: 310, 页码: 10
Authors:  Ma J(马俊);  Kang DL(康东亮);  Wang XH(王晓荷);  Zhao YP(赵亚溥)
Favorite  |  View/Download:81/0  |  Submit date:2021/11/29
Kerogen maturity  Orbital hybridization  Machine learning  Quantum chemistry  
Vibrational Energy Transfer in CO+N-2 Collisions: A Database for V-V and V-T/R Quantum-Classical Rate Coefficients 期刊论文
MOLECULES, 2021, 卷号: 26, 期号: 23, 页码: 27
Authors:  Hong, Qizhen;  Bartolomei, Massimiliano;  Coletti, Cecilia;  Lombardi, Andrea;  Sun, Quanhua;  Pirani, Fernando
Favorite  |  View/Download:21/0  |  Submit date:2022/03/05
vibrational energy transfer  inelastic scattering  potential energy surface  rate coefficients database  quantum-classical nuclear dynamics  quasi-classical trajectories  
Vibrational Energy Transfer in CO+N2 Collisions: A Database for V–V and V–T/R Quantum-Classical Rate Coefficients 期刊论文
MOLECULES, 2021, 卷号: 26, 期号: 23, 页码: 7152
Authors:  Hong Qizhen;  Bartolomei M;  Coletti C;  Lombardi A;  Sun Quanhua;  Pirani F
Adobe PDF(737Kb)  |  Favorite  |  View/Download:53/6  |  Submit date:2022/01/06
vibrational energy transfer  inelastic scattering  rate coefficients database  quantum-classical nuclear dynamics  
Energy exchange rate coefficients from vibrational inelastic O-2(Sigma g-3) + O-2(Sigma g-3) collisions on a new spin-averaged potential energy surface 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2021, 卷号: 154, 期号: 6, 页码: 16
Authors:  Hong QZ(洪启臻);  Sun QH(孙泉华);  Pirani, Fernando;  ValentinRodriguez, Monica A;  HernandezLamoneda, Ramon;  Coletti, Cecilia;  Hernandez, Marta I;  Bartolomei, Massimiliano
Adobe PDF(3396Kb)  |  Favorite  |  View/Download:40/1  |  Submit date:2021/04/19
Inelastic rate coefficients based on an improved potential energy surface for N2 + N2 collisions in a wide temperature range 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2020, 卷号: 22, 期号: 17, 页码: 9375-9387
Authors:  Hong QZ(洪启臻);  Sun QH(孙泉华);  Bartolomei M;  Pirani F;  Coletti C
View  |  Adobe PDF(4779Kb)  |  Favorite  |  View/Download:139/35  |  Submit date:2020/05/07
Development of a stagnation streamline model for thermochemical nonequilibrium flow 期刊论文
PHYSICS OF FLUIDS, 2020, 卷号: 32, 期号: 4, 页码: 046102
Authors:  Hong QZ(洪启臻);  Wang XY(王小永);  Hu Y(胡远);  Sun QH(孙泉华)
View  |  Adobe PDF(2694Kb)  |  Favorite  |  View/Download:209/50  |  Submit date:2020/04/21
Hypersonic  
肺表面活性剂的界面吸附及其生物效应研究 学位论文
博士论文,北京: 中国科学院大学, 2019
Authors:  白轩
Adobe PDF(8207Kb)  |  Favorite  |  View/Download:331/10  |  Submit date:2019/12/06
肺表面活性剂  磷脂  界面吸附  生物膜  生物分子冕  分子动力学模拟  
界面胶体体系聚集机制及剪切形变的微观结构研究 学位论文
硕士论文,北京: 中国科学院大学, 2019
Authors:  谢天
Adobe PDF(8821Kb)  |  Favorite  |  View/Download:182/4  |  Submit date:2019/12/04
水油界面  胶体聚集  二元  剪切流动  相互作用  微观结构  
Active Species in Photocatalytic Reactions of Methanol on TiO2(110) Identified by Surface Sum Frequency Generation Vibrational Spectroscopy 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2019, 卷号: 123, 期号: 22, 页码: 13789-13794
Authors:  Peng XX;  Zhang RD;  Feng RR(冯冉冉);  Liu AA;  Zhou CY;  Guo Q;  Yang XM;  Jiang Y;  Ren ZF
View  |  Adobe PDF(1392Kb)  |  Favorite  |  View/Download:101/42  |  Submit date:2019/09/09
Hydrodynamic Properties of Polymers Screening the Electrokinetic Flow: Insights from a Computational Study 期刊论文
POLYMERS, 2019, 卷号: 11, 期号: 6, 页码: 13
Authors:  Wu P;  Sun T;  Jiang XK(蒋玺恺);  Kondrat S
View  |  Adobe PDF(858Kb)  |  Favorite  |  View/Download:73/12  |  Submit date:2019/09/09
polymeric coatings  Stokes radius  hydrodynamic shielding  molecular dynamics simulations  Navier-Stokes-Brinkman model