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

页数：2

共 50 条

[11] Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field [J].

Donati, Greta ;

Wildman, Andrew ;

Caprasecca, Stefano ;

Lingerfelt, David B. ;

Lipparini, Filippo ;

Mennucci, Benedetta ;

Li, Xiaosong .

JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2017, 8 (21) :5283-5289

[12] Investigating the Calculation of Anharmonic Vibrational Frequencies Using Force Fields Derived from Density Functional Theory [J].

Hanson-Heine, Magnus W. D. ;

George, Michael W. ;

Besley, Nicholas A. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2012, 116 (17) :4417-4425

[13] Analytic energy gradient in combined time-dependent density functional theory and polarizable force field calculation [J].

Si, Dejun ;

Li, Hui .

JOURNAL OF CHEMICAL PHYSICS, 2010, 133 (14)

[14] Simulation studies of siliceous melts using reactive force fields and Kohn-Sham density functional theory [J].

Siepmann, J. Ilja ;

Anderson, Kelly E. ;

Mallik, Bhabani S. ;

Hirschmann, Marc M. .

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 243

[15] LINEAR RESPONSE TIME DEPENDENT DENSITY FUNCTIONAL THEORY FOR DISPERSION COEFFICIENTS BETWEEN ATOMIC PAIRS [J].

Chu, Xi ;

Groenenboom, Gerrit C. .

PROCEEDINGS OF THE DALGARNO CELEBRATORY SYMPOSIUM: CONTRIBUTIONS TO ATOMIC, MOLECULAR, AND OPTICAL PHYSICS, ASTROPHYSICS, AND ATMOSPHERIC PHYSICS, 2010, :56-+

[16] Absolute pKa determination for carboxylic acids using density functional theory and the polarizable continuum model [J].

Saracino, GAA ;

Improta, R ;

Barone, V .

CHEMICAL PHYSICS LETTERS, 2003, 373 (3-4) :411-415

[17] Chemical Potentials, Activity Coefficients, and Solubility in Aqueous NaCl Solutions: Prediction by Polarizable Force Fields [J].

Moucka, Filip ;

Nezbeda, Ivo ;

Smith, William R. .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2015, 11 (04) :1756-1764

[18] Density functional theory based neural network force fields from energy decompositions [J].

Huang, Yufeng ;

Kang, Jun ;

Goddard, William A., III ;

Wang, Lin-Wang .

PHYSICAL REVIEW B, 2019, 99 (06)

[19] Electric fields in biomolecular systems using the AMOEBA polarizable force field [J].

Bradshaw, Richard ;

Essex, Jonathan .

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 251

[20] Molecular dynamics simulations of methane hydrate using polarizable force fields [J].

Jiang, Hao ;

Jordan, Kenneth D. ;

Taylor, Charles .

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2007, 233

← 1 2 3 4 5 →