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Title: Beyond Born–Mayer: Improved Models for Short-Range Repulsion in ab Initio Force Fields

Abstract

Short-range repulsion within intermolecular force fields is conventionally described by either Lennard-Jones (A/r12) or Born–Mayer (A exp(-Br)) forms. Despite their widespread use, these simple functional forms are often unable to describe the interaction energy accurately over a broad range of intermolecular distances, thus creating challenges in the development of ab initio force fields and potentially leading to decreased accuracy and transferability. Herein, we derive a novel short-range functional form based on a simple Slater-like model of overlapping atomic densities and an iterated stockholder atom (ISA) partitioning of the molecular electron density. We demonstrate that this Slater–ISA methodology yields a more accurate, transferable, and robust description of the short-range interactions at minimal additional computational cost compared to standard Lennard-Jones or Born–Mayer approaches. Finally, we show how this methodology can be adapted to yield the standard Born–Mayer functional form while still retaining many of the advantages of the Slater-ISA approach.

Authors:
 [1];  [2];  [3];  [1]
+ Show Author Affiliations
  1. Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin-Madison, Madison, Wisconsin 53706, United States
  2. Department of Physics and Astronomy, Queen Mary University of London, London E1 4NS, United Kingdom
  3. Department of Chemistry, University of Cambridge, Cambridge CB2 1EW, United Kingdom
Publication Date:
Research Org.:
Univ. of Wisconsin, Madison, WI (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1299438
Alternate Identifier(s):
OSTI ID: 1259280; OSTI ID: 1433883
Grant/Contract Number:  
SC0014059
Resource Type:
Published Article
Journal Name:
Journal of Chemical Theory and Computation
Additional Journal Information:
Journal Name: Journal of Chemical Theory and Computation Journal Volume: 12 Journal Issue: 8; Journal ID: ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS

Citation Formats

Van Vleet, Mary J., Misquitta, Alston J., Stone, Anthony J., and Schmidt, J. R. Beyond Born–Mayer: Improved Models for Short-Range Repulsion in ab Initio Force Fields. United States: N. p., 2016. Web. doi:10.1021/acs.jctc.6b00209.
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Van Vleet, Mary J., Misquitta, Alston J., Stone, Anthony J., & Schmidt, J. R. Beyond Born–Mayer: Improved Models for Short-Range Repulsion in ab Initio Force Fields. United States. https://doi.org/10.1021/acs.jctc.6b00209
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Van Vleet, Mary J., Misquitta, Alston J., Stone, Anthony J., and Schmidt, J. R. Tue . "Beyond Born–Mayer: Improved Models for Short-Range Repulsion in ab Initio Force Fields". United States. https://doi.org/10.1021/acs.jctc.6b00209.
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@article{osti_1299438,
title = {Beyond Born–Mayer: Improved Models for Short-Range Repulsion in ab Initio Force Fields},
author = {Van Vleet, Mary J. and Misquitta, Alston J. and Stone, Anthony J. and Schmidt, J. R.},
abstractNote = {Short-range repulsion within intermolecular force fields is conventionally described by either Lennard-Jones (A/r12) or Born–Mayer (A exp(-Br)) forms. Despite their widespread use, these simple functional forms are often unable to describe the interaction energy accurately over a broad range of intermolecular distances, thus creating challenges in the development of ab initio force fields and potentially leading to decreased accuracy and transferability. Herein, we derive a novel short-range functional form based on a simple Slater-like model of overlapping atomic densities and an iterated stockholder atom (ISA) partitioning of the molecular electron density. We demonstrate that this Slater–ISA methodology yields a more accurate, transferable, and robust description of the short-range interactions at minimal additional computational cost compared to standard Lennard-Jones or Born–Mayer approaches. Finally, we show how this methodology can be adapted to yield the standard Born–Mayer functional form while still retaining many of the advantages of the Slater-ISA approach.},
doi = {10.1021/acs.jctc.6b00209},
journal = {Journal of Chemical Theory and Computation},
number = 8,
volume = 12,
place = {United States},
year = {Tue Jul 12 00:00:00 EDT 2016},
month = {Tue Jul 12 00:00:00 EDT 2016}
}
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Works referenced in this record:

Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
journal, September 2010

  • Riley, Kevin E.; Pitoňák, Michal; Jurečka, Petr
  • Chemical Reviews, Vol. 110, Issue 9
  • DOI: 10.1021/cr1000173

Alignment of Buckingham Parameters to Generalized Lennard-Jones Potential Functions
journal, April 2009

Intermolecular dispersion energies from time-dependent density functional theory
journal, January 2003

Zur Gittertheorie der Ionenkristalle
journal, January 1932

  • Born, Max; Mayer, Joseph E.
  • Zeitschrift f�r Physik, Vol. 75, Issue 1-2
  • DOI: 10.1007/BF01340511

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
journal, December 1992

  • Rappe, A. K.; Casewit, C. J.; Colwell, K. S.
  • Journal of the American Chemical Society, Vol. 114, Issue 25, p. 10024-10035
  • DOI: 10.1021/ja00051a040

The Heat Capacity of Ethane from 15°K. to the Boiling Point. The Heat of Fusion and the Heat of Vaporization
journal, February 1937

  • Witt, R. K.; Kemp, J. D.
  • Journal of the American Chemical Society, Vol. 59, Issue 2
  • DOI: 10.1021/ja01281a013

Analytic evaluation of two-center molecular integrals
journal, June 1986

DREIDING: a generic force field for molecular simulations
journal, December 1990

  • Mayo, Stephen L.; Olafson, Barry D.; Goddard, William A.
  • The Journal of Physical Chemistry, Vol. 94, Issue 26, p. 8897-8909
  • DOI: 10.1021/j100389a010

Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials
journal, January 2010

  • Price, Sarah L.; Leslie, Maurice; Welch, Gareth W. A.
  • Physical Chemistry Chemical Physics, Vol. 12, Issue 30
  • DOI: 10.1039/c004164e

Pair potential for helium from symmetry-adapted perturbation theory calculations and from supermolecular data
journal, September 2007

  • Jeziorska, Małgorzata; Cencek, Wojciech; Patkowski, Konrad
  • The Journal of Chemical Physics, Vol. 127, Issue 12
  • DOI: 10.1063/1.2770721

Toward Improved Force Fields. 2. Effective Distributed Multipoles
journal, July 1997

  • Ferenczy, György G.; Winn, Peter J.; Reynolds, Christopher A.
  • The Journal of Physical Chemistry A, Vol. 101, Issue 30
  • DOI: 10.1021/jp9712011

Cohesion
journal, September 1931

Asymptotic Methods in Quantum Mechanics: Application to Atoms, Molecules and Nuclei
book, January 2000

Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials
journal, July 2010

  • Manz, Thomas A.; Sholl, David S.
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 8
  • DOI: 10.1021/ct100125x

Physically-Motivated Force Fields from Symmetry-Adapted Perturbation Theory
journal, February 2013

  • McDaniel, Jesse G.; Schmidt, J. R.
  • The Journal of Physical Chemistry A, Vol. 117, Issue 10
  • DOI: 10.1021/jp3108182

Experimental and theoretical challenges in the chemistry of noncovalent intermolecular interaction and clustering
journal, April 2000

The damping function of the van der Waals attraction in the potential between rare gas atoms and metal surfaces
journal, December 1992

OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular Simulation
journal, November 2012

  • Eastman, Peter; Friedrichs, Mark S.; Chodera, John D.
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 1
  • DOI: 10.1021/ct300857j

Long-range asymptotic behaviour of the ground-state electron density in He-like ions as a function of atomic number
journal, May 2006

  • Amovilli, Claudio; March, Norman H.
  • Journal of Physics A: Mathematical and General, Vol. 39, Issue 23
  • DOI: 10.1088/0305-4470/39/23/013

Intermolecular forces from asymptotically corrected density functional description of monomers
journal, May 2002

Universal short-range ab initio atom–atom potentials for interaction energy contributions with an optimal repulsion functional form
journal, July 2015

Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand−Macromolecule Complexes. A Bottom-Up Strategy
journal, October 2007

  • Gresh, Nohad; Cisneros, G. Andrés; Darden, Thomas A.
  • Journal of Chemical Theory and Computation, Vol. 3, Issue 6
  • DOI: 10.1021/ct700134r

Molecular dynamics study of the repulsive form influence of the interaction potential on structural, thermodynamic, interfacial, and transport properties
journal, August 2008

  • Galliero, Guillaume; Boned, Christian
  • The Journal of Chemical Physics, Vol. 129, Issue 7
  • DOI: 10.1063/1.2969766

A New Intermolecular Potential Model for the n -Alkane Homologous Series
journal, July 1999

  • Errington, Jeffrey R.; Panagiotopoulos, Athanassios Z.
  • The Journal of Physical Chemistry B, Vol. 103, Issue 30
  • DOI: 10.1021/jp990988n

Further refinements of next-generation force fields — Nonempirical localization of off-centered points in molecules
journal, September 2013

  • Chaudret, Robin; Gresh, Nohad; Cisneros, G. Andrés
  • Canadian Journal of Chemistry, Vol. 91, Issue 9
  • DOI: 10.1139/cjc-2012-0547

Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes
journal, November 1994

  • Jeziorski, Bogumil; Moszynski, Robert; Szalewicz, Krzysztof
  • Chemical Reviews, Vol. 94, Issue 7
  • DOI: 10.1021/cr00031a008

Natural steric analysis: Ab initio van der Waals radii of atoms and ions
journal, October 1997

  • Badenhoop, J. K.; Weinhold, F.
  • The Journal of Chemical Physics, Vol. 107, Issue 14
  • DOI: 10.1063/1.475149

Influence of the repulsive coefficient α and approximate corresponding states in Mie α-6 and exponential α-6 fluids
journal, March 2007

Vapor-liquid nucleation of argon: Exploration of various intermolecular potentials
journal, August 2010

  • McGrath, Matthew J.; Ghogomu, Julius N.; Tsona, Narcisse T.
  • The Journal of Chemical Physics, Vol. 133, Issue 8
  • DOI: 10.1063/1.3474945

Empirical force fields for biological macromolecules: Overview and issues
journal, January 2004

  • Mackerell, Alexander D.
  • Journal of Computational Chemistry, Vol. 25, Issue 13
  • DOI: 10.1002/jcc.20082

The representation of van der Waals (vdW) interactions in molecular mechanics force fields: potential form, combination rules, and vdW parameters
journal, September 1992

  • Halgren, Thomas A.
  • Journal of the American Chemical Society, Vol. 114, Issue 20
  • DOI: 10.1021/ja00046a032

Repulsive forces of simple molecules and mixtures at high density and temperature
journal, December 1980

  • Ross, M.; Ree, F. H.
  • The Journal of Chemical Physics, Vol. 73, Issue 12
  • DOI: 10.1063/1.440106

Modeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithm
journal, August 2003

  • Lamoureux, Guillaume; Roux, Benoı̂t
  • The Journal of Chemical Physics, Vol. 119, Issue 6
  • DOI: 10.1063/1.1589749

Charge-overlap model of physical interactions and a combining rule for unlike systems
journal, November 1990

Bonded-atom fragments for describing molecular charge densities
journal, January 1977

Distributed Multipoles from a Robust Basis-Space Implementation of the Iterated Stockholder Atoms Procedure
journal, November 2014

  • Misquitta, Alston J.; Stone, Anthony J.; Fazeli, Farhang
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 12
  • DOI: 10.1021/ct5008444

S/G-1: An ab Initio Force-Field Blending Frozen Hermite Gaussian Densities and Distributed Multipoles. Proof of Concept and First Applications to Metal Cations
journal, June 2014

  • Chaudret, Robin; Gresh, Nohad; Narth, Christophe
  • The Journal of Physical Chemistry A, Vol. 118, Issue 35
  • DOI: 10.1021/jp5051657

Simple correlated wave functions for accurate electron densities: An application to neon
journal, August 1986

New combining rules for rare gas van der waals parameters
journal, September 1993

  • Waldman, Marvin; Hagler, A. T.
  • Journal of Computational Chemistry, Vol. 14, Issue 9
  • DOI: 10.1002/jcc.540140909

Distributed dispersion: A new approach
journal, September 2003

  • Williams, Greg J.; Stone, Anthony J.
  • The Journal of Chemical Physics, Vol. 119, Issue 9
  • DOI: 10.1063/1.1594722

Transferable Next-Generation Force Fields from Simple Liquids to Complex Materials
journal, February 2015

  • Schmidt, J. R.; Yu, Kuang; McDaniel, Jesse G.
  • Accounts of Chemical Research, Vol. 48, Issue 3
  • DOI: 10.1021/ar500272n

Prediction of the phase behavior of acetonitrile and methanol with ab initio pair potentials. II. The mixture
journal, May 2002

  • Sum, Amadeu K.; Sandler, Stanley I.; Bukowski, Robert
  • The Journal of Chemical Physics, Vol. 116, Issue 17
  • DOI: 10.1063/1.1464823

Charge-dependent model for many-body polarization, exchange, and dispersion interactions in hybrid quantum mechanical∕molecular mechanical calculations
journal, November 2007

  • Giese, Timothy J.; York, Darrin M.
  • The Journal of Chemical Physics, Vol. 127, Issue 19
  • DOI: 10.1063/1.2778428

Cation−Cation “Attraction”: When London Dispersion Attraction Wins over Coulomb Repulsion
journal, March 2011

  • Grimme, Stefan; Djukic, Jean-Pierre
  • Inorganic Chemistry, Vol. 50, Issue 6
  • DOI: 10.1021/ic102489k

Repulsive Interaction Potentials between Rare-Gas Atoms. Homonuclear Two-Center Systems
journal, April 1963

Modelling of repulsive potentials from atom charge density distributions: interactions of inert gas atoms
journal, June 1986

Covalent bond orders and atomic anisotropies from iterated stockholder atoms
journal, January 2012

  • Wheatley, Richard J.; Gopal, Angelica A.
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 6
  • DOI: 10.1039/c2cp23504h

ReaxFF:  A Reactive Force Field for Hydrocarbons
journal, October 2001

  • van Duin, Adri C. T.; Dasgupta, Siddharth; Lorant, Francois
  • The Journal of Physical Chemistry A, Vol. 105, Issue 41
  • DOI: 10.1021/jp004368u

Distributed polarizabilities obtained using a constrained density-fitting algorithm
journal, January 2006

  • Misquitta, Alston J.; Stone, Anthony J.
  • The Journal of Chemical Physics, Vol. 124, Issue 2
  • DOI: 10.1063/1.2150828

Interaction potential for water dimer from symmetry-adapted perturbation theory based on density functional description of monomers
journal, July 2006

  • Bukowski, Robert; Szalewicz, Krzysztof; Groenenboom, Gerrit
  • The Journal of Chemical Physics, Vol. 125, Issue 4
  • DOI: 10.1063/1.2220040

Fast and accurate determination of induction energies: reduction of topologically distributed polarizability models
journal, April 2001

Self-Diffusion in Gases and Liquids
journal, September 1997

  • Ruckenstein, Eli; Liu, Hongqin
  • Industrial & Engineering Chemistry Research, Vol. 36, Issue 9
  • DOI: 10.1021/ie9701332

Assessment of standard force field models against high-quality ab initio potential curves for prototypes of π-π, CH/π, and SH/π interactions
journal, January 2009

  • Sherrill, C. David; Sumpter, Bobby G.; Sinnokrot, Mutasem O.
  • Journal of Computational Chemistry
  • DOI: 10.1002/jcc.21226

An improved simple model for the van der Waals potential based on universal damping functions for the dispersion coefficients
journal, April 1984

  • Tang, K. T.; Toennies, J. Peter
  • The Journal of Chemical Physics, Vol. 80, Issue 8
  • DOI: 10.1063/1.447150

Repulsive potentials for Cl−–R and Br−–R (R=He, Ne, and Ar) derived from beam experiments
journal, January 1976

  • Kita, S.
  • The Journal of Chemical Physics, Vol. 64, Issue 8
  • DOI: 10.1063/1.432637

Repulsive ion—atom and ion—ion potentials from charge density overlap integrals
journal, November 1990

Spatially Homogeneous QM/MM for Systems of Interacting Molecules with on-the-Fly ab Initio Force-Field Parametrization
journal, December 2009

  • Sebetci, Ali; Beran, Gregory J. O.
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 1
  • DOI: 10.1021/ct900545v

Spherical tensor theory of long-range intermolecular forces
journal, September 1984

Redefining the atom: atomic charge densities produced by an iterative stockholder approach
journal, January 2008

  • Lillestolen, Timothy C.; Wheatley, Richard J.
  • Chemical Communications, Issue 45
  • DOI: 10.1039/b812691g

An ab initio polarizable intermolecular potential for dimethyl ether: application to liquid simulations
journal, December 2000

Dependence of the closed-shell repulsive interaction on the overlap of the electron densities
journal, June 1981

A Variational Linear-Scaling Framework to Build Practical, Efficient Next-Generation Orbital-Based Quantum Force Fields
journal, February 2013

  • Giese, Timothy J.; Chen, Haoyuan; Dissanayake, Thakshila
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 3
  • DOI: 10.1021/ct3010134

Phase equilibria of the modified Buckingham exponential-6 potential from Hamiltonian scaling grand canonical Monte Carlo
journal, July 1998

  • Errington, Jeffrey R.; Panagiotopoulos, Athanassios Z.
  • The Journal of Chemical Physics, Vol. 109, Issue 3
  • DOI: 10.1063/1.476652

An overlap model for estimating the anisotropy of repulsion
journal, February 1990

Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations
journal, December 2005

  • Misquitta, Alston J.; Podeszwa, Rafał; Jeziorski, Bogumił
  • The Journal of Chemical Physics, Vol. 123, Issue 21
  • DOI: 10.1063/1.2135288

First-order intermolecular interaction energies from Kohn–Sham orbitals
journal, May 2002

Use of molecular overlap to predict intermolecular repulsion in N ··· H—O hydrogen bonds
journal, October 1998

Symmetry-adapted perturbation theory of intermolecular forces: Symmetry-adapted perturbation theory
journal, August 2011

  • Szalewicz, Krzysztof
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2
  • DOI: 10.1002/wcms.86

Gaussian Multipole Model (GMM)
journal, November 2009

  • Elking, Dennis M.; Cisneros, G. Andrés; Piquemal, Jean-Philip
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 1
  • DOI: 10.1021/ct900348b

Large-scale compensation of errors in pairwise-additive empirical force fields: comparison of AMBER intermolecular terms with rigorous DFT-SAPT calculations
journal, January 2010

  • Zgarbová, Marie; Otyepka, Michal; Šponer, Jiří
  • Physical Chemistry Chemical Physics, Vol. 12, Issue 35
  • DOI: 10.1039/c002656e

Molpro: a general-purpose quantum chemistry program package: Molpro
journal, July 2011

  • Werner, Hans-Joachim; Knowles, Peter J.; Knizia, Gerald
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2
  • DOI: 10.1002/wcms.82

Atom–atom potentials from ab initio calculations
journal, January 2007

  • Stone, A. J.; Misquitta, A. J.
  • International Reviews in Physical Chemistry, Vol. 26, Issue 1
  • DOI: 10.1080/01442350601081931

Exact differential equation for the density and ionization energy of a many-particle system
journal, November 1984

Design of a Next Generation Force Field:  The X-POL Potential
journal, August 2007

  • Xie, Wangshen; Gao, Jiali
  • Journal of Chemical Theory and Computation, Vol. 3, Issue 6
  • DOI: 10.1021/ct700167b

A Nonempirical Anisotropic Atom−Atom Model Potential for Chlorobenzene Crystals
journal, December 2003

  • Day, Graeme M.; Price, Sarah L.
  • Journal of the American Chemical Society, Vol. 125, Issue 52
  • DOI: 10.1021/ja0383625

The Dalton quantum chemistry program system: The Dalton program
journal, September 2013

  • Aidas, Kestutis; Angeli, Celestino; Bak, Keld L.
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 3
  • DOI: 10.1002/wcms.1172

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
journal, February 2009

Density-Fitting Method in Symmetry-Adapted Perturbation Theory Based on Kohn−Sham Description of Monomers
journal, January 2006

  • Podeszwa, Rafał; Bukowski, Robert; Szalewicz, Krzysztof
  • Journal of Chemical Theory and Computation, Vol. 2, Issue 2
  • DOI: 10.1021/ct050304h

Development of intermolecular potentials for predicting transport properties of hydrocarbons
journal, July 2006

  • Gordon, Peter A.
  • The Journal of Chemical Physics, Vol. 125, Issue 1
  • DOI: 10.1063/1.2208359

Generalization of the Gaussian electrostatic model: Extension to arbitrary angular momentum, distributed multipoles, and speedup with reciprocal space methods
journal, November 2006

  • Cisneros, G. Andrés; Piquemal, Jean-Philip; Darden, Thomas A.
  • The Journal of Chemical Physics, Vol. 125, Issue 18
  • DOI: 10.1063/1.2363374

Physically Motivated, Robust, ab Initio Force Fields for CO 2 and N 2
journal, August 2011

  • Yu, Kuang; McDaniel, Jesse G.; Schmidt, J. R.
  • The Journal of Physical Chemistry B, Vol. 115, Issue 33
  • DOI: 10.1021/jp204563n

A first principles prediction of the crystal structure of C6Br2ClFH2
journal, April 2008

  • Misquitta, Alston J.; Welch, Gareth W. A.; Stone, Anthony J.
  • Chemical Physics Letters, Vol. 456, Issue 1-3
  • DOI: 10.1016/j.cplett.2008.02.113

Method for Slater-Type Density Fitting for Intermolecular Electrostatic Interactions with Charge Overlap. I. The Model
journal, April 2016

  • Öhrn, Anders; Hermida-Ramon, Jose M.; Karlström, Gunnar
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 5
  • DOI: 10.1021/acs.jctc.5b01155

Intermolecular induction and exchange-induction energies from coupled-perturbed Kohn–Sham density functional theory
journal, August 2002

A First Principles Development of a General Anisotropic Potential for Polycyclic Aromatic Hydrocarbons
journal, February 2010

  • Totton, Tim S.; Misquitta, Alston J.; Kraft, Markus
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 3
  • DOI: 10.1021/ct9004883

Comparison of overlap-based models for approximating the exchange-repulsion energy
journal, June 2006

  • Söderhjelm, Pär; Karlström, Gunnar; Ryde, Ulf
  • The Journal of Chemical Physics, Vol. 124, Issue 24
  • DOI: 10.1063/1.2206182

Charge Transfer from Regularized Symmetry-Adapted Perturbation Theory
journal, November 2013

  • Misquitta, Alston J.
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 12
  • DOI: 10.1021/ct400704a

Assessment of Empirical Models versus High-Accuracy Ab Initio Methods for Nucleobase Stacking: Evaluating the Importance of Charge Penetration
journal, August 2015

  • Parker, Trent M.; Sherrill, C. David
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 9
  • DOI: 10.1021/acs.jctc.5b00588

First-Principles Many-Body Force Fields from the Gas Phase to Liquid: A “Universal” Approach
journal, April 2014

  • McDaniel, Jesse G.; Schmidt, J. R.
  • The Journal of Physical Chemistry B, Vol. 118, Issue 28
  • DOI: 10.1021/jp501128w

The classical equation of state of gaseous helium, neon and argon
journal, October 1938

  • Buckingham, R. A.
  • Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 168, Issue 933, p. 264-283
  • DOI: 10.1098/rspa.1938.0173

The Effective Fragment Potential Method:  A QM-Based MM Approach to Modeling Environmental Effects in Chemistry
journal, January 2001

  • Gordon, Mark S.; Freitag, Mark A.; Bandyopadhyay, Pradipta
  • The Journal of Physical Chemistry A, Vol. 105, Issue 2
  • DOI: 10.1021/jp002747h

Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
journal, January 1996

  • Jorgensen, William L.; Maxwell, David S.; Tirado-Rives, Julian
  • Journal of the American Chemical Society, Vol. 118, Issue 45
  • DOI: 10.1021/ja9621760

A Systematic Nonempirical Method of Deriving Model Intermolecular Potentials for Organic Molecules:  Application To Amides
journal, November 2000

  • Mitchell, John B. O.; Price, Sarah L.
  • The Journal of Physical Chemistry A, Vol. 104, Issue 46
  • DOI: 10.1021/jp002400e

Charge-dependent many-body exchange and dispersion interactions in combined QM/MM simulations
journal, December 2015

  • Kuechler, Erich R.; Giese, Timothy J.; York, Darrin M.
  • The Journal of Chemical Physics, Vol. 143, Issue 23
  • DOI: 10.1063/1.4937166

Robust, Transferable, and Physically Motivated Force Fields for Gas Adsorption in Functionalized Zeolitic Imidazolate Frameworks
journal, June 2012

  • McDaniel, Jesse G.; Schmidt, J. R.
  • The Journal of Physical Chemistry C, Vol. 116, Issue 26
  • DOI: 10.1021/jp303790r

Atomic charge densities generated using an iterative stockholder procedure
journal, October 2009

  • Lillestolen, Timothy C.; Wheatley, Richard J.
  • The Journal of Chemical Physics, Vol. 131, Issue 14
  • DOI: 10.1063/1.3243863

Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning
journal, April 2016

  • Cole, Daniel J.; Vilseck, Jonah Z.; Tirado-Rives, Julian
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 5
  • DOI: 10.1021/acs.jctc.6b00027

GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics Simulations
journal, March 2014

  • Duke, Robert E.; Starovoytov, Oleg N.; Piquemal, Jean-Philip
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 4
  • DOI: 10.1021/ct500050p

Direct calculation of the Hartree-Fock interaction energy via exchange-perturbation expansion. The He ? He interaction
journal, August 1987

  • Jeziorska, Ma?gorzata; Jeziorski, Bogumi?; ?�?ek, Ji?�
  • International Journal of Quantum Chemistry, Vol. 32, Issue 2
  • DOI: 10.1002/qua.560320202

Distributed Multipole Analysis:  Stability for Large Basis Sets
journal, September 2005

  • Stone, Anthony J.
  • Journal of Chemical Theory and Computation, Vol. 1, Issue 6
  • DOI: 10.1021/ct050190+

"Schrödinger inequalities" and asymptotic behavior of the electron density of atoms and molecules
journal, November 1977

Dispersion Energy from Density-Functional Theory Description of Monomers
journal, July 2003

Towards a unified view of fluids
journal, January 2005

Accurate and Efficient Method for Many-Body van der Waals Interactions
journal, June 2012

Ab Initio, Physically Motivated Force Fields for CO 2 Adsorption in Zeolitic Imidazolate Frameworks
journal, January 2012

  • McDaniel, Jesse G.; Yu, Kuang; Schmidt, J. R.
  • The Journal of Physical Chemistry C, Vol. 116, Issue 2
  • DOI: 10.1021/jp209335y

Potential Energy Surface for the Benzene Dimer and Perturbational Analysis of π−π Interactions
journal, August 2006

  • Podeszwa, Rafał; Bukowski, Robert; Szalewicz, Krzysztof
  • The Journal of Physical Chemistry A, Vol. 110, Issue 34
  • DOI: 10.1021/jp064095o

On the Anisotropy of van der Waals Atomic Radii of O, S, Se, F, Cl, Br, and I
journal, December 2013

  • Eramian, Hamed; Tian, Yong-Hui; Fox, Zach
  • The Journal of Physical Chemistry A, Vol. 117, Issue 51
  • DOI: 10.1021/jp4077728

Uniform Random Rotations
book, January 1992

Transport properties of dense fluid argon
journal, September 2003

The Theory of Intermolecular Forces
book, January 2013

X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water
journal, February 2009

  • Xie, Wangshen; Orozco, Modesto; Truhlar, Donald G.
  • Journal of Chemical Theory and Computation, Vol. 5, Issue 3
  • DOI: 10.1021/ct800239q

Comment on “Using Kohn−Sham Orbitals in Symmetry-Adapted Perturbation Theory To Investigate Intermolecular Interactions”
journal, December 2001

  • Jansen, Georg; Hesselmann, Andreas
  • The Journal of Physical Chemistry A, Vol. 105, Issue 49
  • DOI: 10.1021/jp0112774
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