• 已选条件：
  • × Radial distribution functions
 全选  【符合条件的数据共：17条】

1 Negative thermal expansion of ScF3: first principles vs empirical molecular dynamics [会议论文]

作者:Bocharov, Dmitry^1;Rafalskij, Yuri^1;Krack, Matthias^2;等

关键词:Ab initio molecular dynamics;Atomistic simulations;...

会议举办机构:Institute of Solid State Physics, University of Latvia, Kengaraga street 8, Riga

会议时间:2019

预览  |  原文链接  |  全文  [ 浏览：10 下载：3  ]    

2 Theoretical study on the edge-functionalization effect on nanoporous carbons for adsorption capacity and selectivity of CO2 over N2 [会议论文]

作者:Wei, S.X.^1, Wu, Z.H.^1, Lu, X.Q.^1

关键词:Adsorption capacities;Adsorption of CO2;...

会议举办机构:College of Science, China University of Petroleum, Qingdao, Shandong

会议时间:2018

预览  |  原文链接  |  全文  [ 浏览：7 下载：1  ]    

3 Computational chemistry study of zirconium monomers in low acid concentration aqueous solutions [会议论文]

作者:Jansen Van Vuuren, D.B.^1, Krieg, H.M.^1, Van Sittert, C.G.C.E.^1

关键词:Acid concentrations;Explicit solvents;...

会议举办机构:Research Focus Area: Chemical Resources Beneficiation, North-West University, Potchefstroom, South Africa^1

会议时间:2018

预览  |  原文链接  |  全文  [ 浏览：11 下载：2  ]    

4 Molecular Dynamics Simulation of Mahkota Dewa (Phaleria Macrocarpa) Extract in Subcritical Water Extraction Process [会议论文]

作者:Hashim, N.A.^1;Abdul Mudalip, S.K.^1;Harun, N.^1;等

关键词:Bioactive compounds;COMPASS force field;...

会议举办机构:Faculty of Chemical Engineering and Natural Resources, Universiti Malaysia Pahang, Lebuh Raya Tun Razak, Pahang, Gambang

会议时间:2018

预览  |  原文链接  |  全文  [ 浏览：5 下载：0  ]    

5 Study on Sn-Sb alloy by Ab-Initio Molecular Dynamic Simulation [会议论文]

作者:Pu, Zhenghao^1,2,3;Zhang, Huan^1,2,3;Li, Yifu^1,2,3;等

关键词:Ab initio molecular dynamics;Ab initio molecular dynamics simulation;...

会议举办机构:National Engineering Laboratory for Vacuum Metallurgy, Kunming University of Science and Technology, Kunming

会议时间:2018

预览  |  原文链接  |  全文  [ 浏览：15 下载：2  ]    

6 Radial distribution function at the particle-bottom interface in granular self-assembly [会议论文]

作者:Becerríl-González, J.J.^1;Peñuñuri, F.^1;Zambrano, M.A.^1;等

关键词:Dynamic self assembly;Face-centered cubic;...

会议举办机构:Departamento de Ingeniería Física, Universidad Autónoma de Yucatán, Mérida, Yucatán

会议时间:2017

预览  |  原文链接  |  全文  [ 浏览：4 下载：1  ]