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

[31] External fields in conceptual density functional theory [J].

Geerlings, Paul ;

De Proft, Frank .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2023, 44 (03) :442-455

[32] Modeling Vibrational Stark Effects using Polarizable Force Fields: KSI as an Exemplar [J].

Essex, Jonathan W. ;

Bradshaw, Richard T. ;

Fried, Stephen D. .

BIOPHYSICAL JOURNAL, 2019, 116 (03) :14A-14A

[33] Using polarizable force fields and implicit solvent models for DNA and RNA. [J].

Case, DA .

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2002, 223 :U495-U495

[34] Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields [J].

Bedrov, Dmitry ;

Piquemal, Jean-Philip ;

Borodin, Oleg ;

MacKerell, Alexander D., Jr. ;

Roux, Benoit ;

Schroeder, Christian .

CHEMICAL REVIEWS, 2019, 119 (13) :7940-7995

[35] Modeling vibrational Stark effects using polarizable force fields: KSI as an exemplar [J].

Essex, Jonathan ;

Bradshaw, Richard ;

Fried, Stephen .

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2019, 258

[36] THE IMPLEMENTATION OF DENSITY-FUNCTIONAL THEORY WITHIN THE POLARIZABLE CONTINUUM MODEL FOR SOLVATION [J].

FORTUNELLI, A ;

TOMASI, J .

CHEMICAL PHYSICS LETTERS, 1994, 231 (01) :34-39

[37] AB-INITIO FORCE-FIELDS AND VIBRATIONAL ANALYSIS OF THE SPECTRA OF OXAZOLE AND THIAZOLE USING DENSITY-FUNCTIONAL THEORY [J].

ELAZHARY, AA ;

GHONEIM, AA ;

ELSHAKRE, ME .

JOURNAL OF CHEMICAL RESEARCH, 1995, (09) :354-355

[38] Evaluating the London Dispersion Coefficients of Protein Force Fields Using the Exchange-Hole Dipole Moment Model [J].

Walters, Evan T. ;

Mohebifar, Mohamad ;

Johnson, Erin R. ;

Rowley, Christopher N. .

JOURNAL OF PHYSICAL CHEMISTRY B, 2018, 122 (26) :6690-6701

[39] Density Functional Theory and Molecular Interactions: Dispersion Interactions [J].

Kryachko, Eugene S. .

APPLICATIONS OF DENSITY FUNCTIONAL THEORY TO BIOLOGICAL AND BIOINORGANIC CHEMISTRY, 2013, 150 :65-96

[40] Supramolecular interactions by dispersion corrected density functional theory [J].

Grimme, Stefan .

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2013, 245

← 1 2 3 4 5 →