Ab initio force fields for water: The multifaceted roles of atomic charge density anisotropy

被引：0

作者：

Van Vleet, Mary ^{[1
]}

Schmidt, Jordan ^{[2
]}

Misquitta, Alston ^{[3
]}

机构：

[1] Harvey Mudd Coll, Chem, Claremont, CA 91711 USA

[2] Univ Wisconsin, Chem, Madison, WI USA

[3] Queen Mary Univ London, Phys, London, England

来源：

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2019年 / 257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：

636

引用

页数：2

共 50 条

[1] Scaling of ab initio force fields by MOLVIB
Sundius, T
VIBRATIONAL SPECTROSCOPY, 2002, 29 (1-2) : 89 - 95
[2] Ab initio calculations of the charge-density susceptibility of the water molecule.
Li, XP
Ahuja, C
Harrison, JF
Hunt, KLC
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1997, 213 : 299 - PHYS
[3] Special issue - Ab initio and ab initio derived force fields: State of the science - Preface
Lee, TJ
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1997, 53 (08) : R7 - R9
[4] Charge relaxation resistance at atomic scale:: An ab initio calculation
Wang, Bin
Wang, Jian
PHYSICAL REVIEW B, 2008, 77 (24):
[5] Using Neural Network Force Fields to Ascertain the Quality of Ab Initio Simulations of Liquid Water
Torres, Alberto
Pedroza, Luana S.
Fernandez-Serra, Marivi
Rocha, Alexandre R.
JOURNAL OF PHYSICAL CHEMISTRY B, 2021, 125 (38): : 10772 - 10778
[6] Reciprocity theorems and pseudoelectric fields for ab initio force calculations
Wei, C
Lewis, SP
Mele, EJ
Rappe, AM
PHYSICAL REVIEW B, 1997, 55 (23): : 15356 - 15359
[7] Reciprocity theorems and pseudoelectric fields for ab initio force calculations
Wei, C.
Lewis, S. P.
Mele, E. J.
Rappe, A. M.
Physical Review B: Condensed Matter, 55 (23):
[8] Constructing ab initio force fields for molecular dynamics simulations
Liu, YP
Kim, K
Berne, BJ
Friesner, RA
Rick, SW
JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (12): : 4739 - 4755
[9] Ab initio study of the addition of atomic carbon with water
Hwang, DY
Mebel, AM
Wang, BC
CHEMICAL PHYSICS, 1999, 244 (2-3) : 143 - 149
[10] Benchmarking of classical force fields by ab initio calculations of atomic clusters: Ti and Ni-Ti case
Verkhovtsev, Alexey V.
Sushko, Gennady B.
Yakubovich, Alexander V.
Solov'yov, Andrey V.
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2013, 1021 : 101 - 108

← 1 2 3 4 5 →