Accurate modeling of water clusters with density-functional theory using atom-centered potentials

被引：0
|
作者：
DiLabio, Gino [1 ,2 ]
机构：
[1] Univ British Columbia, Chem, Kelowna, BC, Canada
[2] Univ British Columbia, Fac Management, Kelowna, BC, Canada
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2018年 / 255卷
关键词：
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
8
引用
收藏
页数：1
相关论文
共 50 条
  • [31] Transport Properties of Thiophenes: Insights from Density-Functional Theory Modeling Using Dispersion-Correcting Potentials
    McClure, Sean A.
    Buriak, Jillian M.
    DiLabio, Gino A.
    JOURNAL OF PHYSICAL CHEMISTRY C, 2010, 114 (24): : 10952 - 10961
  • [32] Improved Basis-Set Incompleteness Potentials for Accurate Density-Functional Theory Calculations in Large Systems
    Otero-de-la-Roza, A.
    DiLabio, Gino A.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2020, 16 (07) : 4176 - 4191
  • [33] Structure and electronic properties of Pdn clusters and their interactions with single S atom studied by density-functional theory
    Qiu, Guoli
    Wang, Mei
    Wang, Guili
    Diao, Xianfeng
    Zhao, Dongqiu
    Du, Zuliang
    Li, Yuncai
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2008, 861 (1-3): : 131 - 136
  • [34] EXCHANGE-CORRELATION POTENTIALS IN DENSITY-FUNCTIONAL AND SPIN-DENSITY-FUNCTIONAL THEORY
    NG, TK
    PHYSICAL REVIEW B, 1989, 39 (14): : 9947 - 9958
  • [35] ACCURATE DENSITY-FUNCTIONAL THEORY STUDY OF CATIONIC MAGNESIUM CLUSTERS AND MG+-RARE GAS INTERACTIONS
    ERIKSSON, LA
    JOURNAL OF CHEMICAL PHYSICS, 1995, 103 (03): : 1050 - 1056
  • [36] Accurate polymer polarizabilities with exact exchange density-functional theory
    Mori-Sánchez, P
    Wu, Q
    Yang, WT
    JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (21): : 11001 - 11004
  • [37] Direct method for optimized effective potentials in density-functional theory
    Yang, WT
    Wu, Q
    PHYSICAL REVIEW LETTERS, 2002, 89 (14)
  • [38] Structure and properties of Zrn Pd clusters by density-functional theory
    Jin Rong
    Chen Xiao-Hong
    ACTA PHYSICA SINICA, 2010, 59 (10) : 6955 - 6962
  • [39] Density-functional theory studies of vanadium oxide clusters and their cations
    Philippe Archambault
    Yin Wei
    Gilles H. Peslherbe
    Theoretical Chemistry Accounts, 2021, 140
  • [40] DENSITY-FUNCTIONAL THEORY OF THE COLLECTIVE ELECTRONIC EXCITATIONS IN NANKN CLUSTERS
    BOL, A
    ALONSO, JA
    LOPEZ, JM
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1995, 56 (06) : 839 - 846
12345