Determining dispersion coefficients for polarizable force fields using density functional theory

被引:0
作者
Mohebifar, Mohamad [3 ]
Johnson, Erin [2 ]
Rowley, Christopher [1 ]
机构
[1] Mem Univ Newfoundland, Dept Chem, St John, NF, Canada
[2] Dalhousie Univ, Chem, Halifax, NS, Canada
[3] Mem Univ, Chem, St John, NF, Canada
来源
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2017年 / 254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
308
引用
收藏
页数:2
相关论文
共 50 条
[41]   Application of Dispersion-Corrected Density Functional Theory [J].
Lill, Sten O. Nilsson .
JOURNAL OF PHYSICAL CHEMISTRY A, 2009, 113 (38) :10321-10326
[42]   Efficient computation of the dispersion interaction with density functional theory [J].
Gan, Zhengting ;
Kong, Jing .
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2011, 241
[43]   Critical Evaluation of Polarizable and Nonpolarizable Force Fields for Proteins Using Experimentally Derived Nitrile Electric Fields [J].
Kirsh, Jacob M. ;
Weaver, Jared Bryce ;
Boxer, Steven G. ;
Kozuch, Jacek .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2024, 146 (10) :6983-6991
[44]   Local Response Dispersion Method: A Density-Dependent Dispersion Correction for Density Functional Theory [J].
Ikabata, Yasuhiro ;
Nakai, Hiromi .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2015, 115 (05) :309-324
[45]   Symmetry force fields for neutral and ionic transition metal carbonyl complexes from density functional theory [J].
Jonas, V ;
Thiel, W .
JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (10) :1381-1393
[46]   Investigation of cobalt doped tin dioxide structure and defects: Density functional theory and empirical force fields [J].
H. A. Zakaryan ;
V. M. Aroutiounian .
Journal of Contemporary Physics (Armenian Academy of Sciences), 2017, 52 :227-233
[47]   Constrained dipole moment density functional theory for charge distributions in force fields for the study of molecular fluids [J].
Carmona-Espindola, Javier ;
Nunez-Rojas, Edgar ;
Garcia-Melgarejo, Valeria ;
Gazquez, Jose L. ;
Alejandre, Jose .
JOURNAL OF CHEMICAL PHYSICS, 2020, 152 (12)
[48]   Investigation of cobalt doped tin dioxide structure and defects: Density functional theory and empirical force fields [J].
Zakaryan, H. A. ;
Aroutiounian, V. M. .
JOURNAL OF CONTEMPORARY PHYSICS-ARMENIAN ACADEMY OF SCIENCES, 2017, 52 (03) :227-233
[49]   Molecular Dynamics Using Nonvariational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation, and Application to the Bond Capacity Model [J].
Poier, Pier Paolo ;
Lagardere, Louis ;
Piquemal, Jean-Philip ;
Jensen, Frank .
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2019, 15 (11) :6213-6224
[50]   Using dispersion-corrected density functional theory to understand supramolecular binding thermodynamics [J].
Antony, Jens ;
Sure, Rebecca ;
Grimme, Stefan .
CHEMICAL COMMUNICATIONS, 2015, 51 (10) :1764-1774