Search Menu
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scholarly Publications

Title: New Angles on Standard Force Fields: Toward a General Approach for Treating Atomic-Level Anisotropy

Abstract

Nearly all standard force fields employ the “sum-of-spheres” approximation, which models intermolecular interactions purely in terms of interatomic distances. Nonetheless, atoms in molecules can have significantly nonspherical shapes, leading to interatomic interaction energies with strong orientation dependencies. Neglecting this “atomic-level anisotropy” can lead to significant errors in predicting interaction energies. Herein, we propose a simple, transferable, and computationally efficient model (MASTIFF) whereby atomic-level orientation dependence can be incorporated into ab initio intermolecular force fields. MASTIFF includes anisotropic exchange-repulsion, charge penetration, and dispersion effects, in conjunction with a standard treatment of anisotropic long-range (multipolar) electrostatics. To validate our approach, we benchmark MASTIFF against various sum-of-spheres models over a large library of intermolecular interactions between small organic molecules. MASTIFF achieves quantitative accuracy, with respect to both high-level electronic structure theory and experiment, thus showing promise as a basis for “next-generation” force field development.

Authors:
 [1];  [2]; ORCiD logo [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
Publication Date:
Research Org.:
Univ. of Wisconsin, Madison, WI (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
OSTI Identifier:
1417681
Alternate Identifier(s):
OSTI ID: 1508321
Grant/Contract Number:  
SC0014059; DGE-1256259; CHE-0840494; TG-CHE120088; TG-CHE170079
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: 14 Journal Issue: 2; Journal ID: ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 97 MATHEMATICS AND COMPUTING

Citation Formats

Van Vleet, Mary J., Misquitta, Alston J., and Schmidt, J. R. New Angles on Standard Force Fields: Toward a General Approach for Treating Atomic-Level Anisotropy. United States: N. p., 2018. Web. doi:10.1021/acs.jctc.7b00851.
Copy to clipboard
Van Vleet, Mary J., Misquitta, Alston J., & Schmidt, J. R. New Angles on Standard Force Fields: Toward a General Approach for Treating Atomic-Level Anisotropy. United States. https://doi.org/10.1021/acs.jctc.7b00851
Copy to clipboard
Van Vleet, Mary J., Misquitta, Alston J., and Schmidt, J. R. Mon . "New Angles on Standard Force Fields: Toward a General Approach for Treating Atomic-Level Anisotropy". United States. https://doi.org/10.1021/acs.jctc.7b00851.
Copy to clipboard
@article{osti_1417681,
title = {New Angles on Standard Force Fields: Toward a General Approach for Treating Atomic-Level Anisotropy},
author = {Van Vleet, Mary J. and Misquitta, Alston J. and Schmidt, J. R.},
abstractNote = {Nearly all standard force fields employ the “sum-of-spheres” approximation, which models intermolecular interactions purely in terms of interatomic distances. Nonetheless, atoms in molecules can have significantly nonspherical shapes, leading to interatomic interaction energies with strong orientation dependencies. Neglecting this “atomic-level anisotropy” can lead to significant errors in predicting interaction energies. Herein, we propose a simple, transferable, and computationally efficient model (MASTIFF) whereby atomic-level orientation dependence can be incorporated into ab initio intermolecular force fields. MASTIFF includes anisotropic exchange-repulsion, charge penetration, and dispersion effects, in conjunction with a standard treatment of anisotropic long-range (multipolar) electrostatics. To validate our approach, we benchmark MASTIFF against various sum-of-spheres models over a large library of intermolecular interactions between small organic molecules. MASTIFF achieves quantitative accuracy, with respect to both high-level electronic structure theory and experiment, thus showing promise as a basis for “next-generation” force field development.},
doi = {10.1021/acs.jctc.7b00851},
journal = {Journal of Chemical Theory and Computation},
number = 2,
volume = 14,
place = {United States},
year = {2018},
month = {1}
}
Copy to clipboard
Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1021/acs.jctc.7b00851
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal
Citation Metrics:
Cited by: 20 works
Citation information provided by
Web of Science
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Works referenced in this record:

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

Ab Initio Atom–Atom Potentials Using C am CASP: Theory and Application to Many-Body Models for the Pyridine Dimer
journal, August 2016

  • Misquitta, Alston J.; Stone, Anthony J.
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 9
  • DOI: 10.1021/acs.jctc.5b01241

Explicit correlation treatment of the potential energy surface of CO 2 dimer
journal, June 2014

  • Kalugina, Yulia N.; Buryak, Ilya A.; Ajili, Yosra
  • The Journal of Chemical Physics, Vol. 140, Issue 23
  • DOI: 10.1063/1.4882900

Assessment of performance of the general purpose polarizable force field QMPFF3 in condensed phase
journal, June 2008

  • Donchev, Alexander G.; Galkin, Nikolay G.; Illarionov, Alexey A.
  • Journal of Computational Chemistry, Vol. 29, Issue 8
  • DOI: 10.1002/jcc.20884

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

The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory
journal, January 2016

  • Brauer, Brina; Kesharwani, Manoj K.; Kozuch, Sebastian
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 31
  • DOI: 10.1039/C6CP00688D

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

The effect of local approximations on first-order properties from expectation-value coupled cluster theory
journal, December 2010

Aqueous solutions: state of the art in ab initio molecular dynamics
journal, March 2014

  • Hassanali, Ali A.; Cuny, Jérôme; Verdolino, Vincenzo
  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 2011
  • DOI: 10.1098/rsta.2012.0482

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

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

Intermolecular potential of carbon dioxide dimer from symmetry-adapted perturbation theory
journal, February 1999

  • Bukowski, Robert; Sadlej, Joanna; Jeziorski, Bogumił
  • The Journal of Chemical Physics, Vol. 110, Issue 8
  • DOI: 10.1063/1.479108

Beyond the Isotropic Atom Model in Crystal Structure Prediction of Rigid Molecules:  Atomic Multipoles versus Point Charges
journal, May 2005

  • Day, Graeme M.; Motherwell, W. D. Sam; Jones, William
  • Crystal Growth & Design, Vol. 5, Issue 3
  • DOI: 10.1021/cg049651n

The shape of the halogen atom—anisotropy of electron distribution and its dependence on basis set and method used
journal, November 2012

Halogen bonds in biological molecules
journal, November 2004

  • Auffinger, P.; Hays, F. A.; Westhof, E.
  • Proceedings of the National Academy of Sciences, Vol. 101, Issue 48
  • DOI: 10.1073/pnas.0407607101

Many-Body Effects in Intermolecular Forces
journal, November 1994

  • Elrod, Matthew J.; Saykally, Richard J.
  • Chemical Reviews, Vol. 94, Issue 7
  • DOI: 10.1021/cr00031a010

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

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

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

State-of-the-Art Calculations of Sublimation Enthalpies for Selected Molecular Crystals and Their Computational Uncertainty
journal, May 2017

  • Červinka, Ctirad; Fulem, Michal
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 6
  • DOI: 10.1021/acs.jctc.7b00164

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

Anisotropic Repulsion Potentials for Cyanuric Chloride (C 3 N 3 Cl 3 ) and Their Application to Modeling the Crystal Structures of Azaaromatic Chlorides
journal, November 2001

  • Mitchell, John B. O.; Price, Sarah L.; Leslie, Maurice
  • The Journal of Physical Chemistry A, Vol. 105, Issue 43
  • DOI: 10.1021/jp0125350

Is the Induction Energy Important for Modeling Organic Crystals?
journal, February 2008

  • Welch, Gareth W. A.; Karamertzanis, Panagiotis G.; Misquitta, Alston J.
  • Journal of Chemical Theory and Computation, Vol. 4, Issue 3
  • DOI: 10.1021/ct700270d

A transferable H2O interaction potential based on a single center multipole expansion: SCME
journal, January 2013

  • Wikfeldt, K. T.; Batista, E. R.; Vila, F. D.
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 39
  • DOI: 10.1039/c3cp52097h

Polarizable Atomic Multipole-Based AMOEBA Force Field for Proteins
journal, August 2013

  • Shi, Yue; Xia, Zhen; Zhang, Jiajing
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 9
  • DOI: 10.1021/ct4003702

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

Modeling Organochlorine Compounds and the σ-Hole Effect Using a Polarizable Multipole Force Field
journal, February 2014

  • Mu, Xiaojiao; Wang, Qiantao; Wang, Lee-Ping
  • The Journal of Physical Chemistry B, Vol. 118, Issue 24
  • DOI: 10.1021/jp411671a

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

Accurate Induction Energies for Small Organic Molecules. 2. Development and Testing of Distributed Polarizability Models against SAPT(DFT) Energies
journal, November 2007

  • Misquitta, Alston J.; Stone, Anthony J.; Price, Sarah L.
  • Journal of Chemical Theory and Computation, Vol. 4, Issue 1
  • DOI: 10.1021/ct700105f

Charge Anisotropy: Where Atomic Multipoles Matter Most
journal, September 2014

  • Kramer, Christian; Spinn, Alexander; Liedl, Klaus R.
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 10
  • DOI: 10.1021/ct5005565

A NEMO potential that includes the dipole-quadrupole and quadrupole-quadrupole polarizability
journal, January 2010

  • Holt, Asbjørn; Boström, Jonas; Karlström, Gunnar
  • Journal of Computational Chemistry
  • DOI: 10.1002/jcc.21502

Additive and nonadditive models of vapor-liquid equilibrium in CO2 from first principles
journal, January 2009

  • Oakley, Mark T.; Wheatley, Richard J.
  • The Journal of Chemical Physics, Vol. 130, Issue 3
  • DOI: 10.1063/1.3059008

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

Accurate Induction Energies for Small Organic Molecules:  1. Theory
journal, November 2007

  • Misquitta, Alston J.; Stone, Anthony J.
  • Journal of Chemical Theory and Computation, Vol. 4, Issue 1
  • DOI: 10.1021/ct700104t

Water properties from first principles: Simulations by a general-purpose quantum mechanical polarizable force field
journal, May 2006

  • Donchev, A. G.; Galkin, N. G.; Illarionov, A. A.
  • Proceedings of the National Academy of Sciences, Vol. 103, Issue 23
  • DOI: 10.1073/pnas.0602982103

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

Application of a polarizable force field to calculations of relative protein-ligand binding affinities
journal, July 2008

  • Khoruzhii, O.; Donchev, A. G.; Galkin, N.
  • Proceedings of the National Academy of Sciences, Vol. 105, Issue 30
  • DOI: 10.1073/pnas.0803847105

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

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

Are Halogen Bonded Structures Electrostatically Driven?
journal, April 2013

  • Stone, Anthony J.
  • Journal of the American Chemical Society, Vol. 135, Issue 18
  • DOI: 10.1021/ja401420w

Single-crystal refinement of the structure of carbon dioxide
journal, November 1980

  • Simon, A.; Peters, K.
  • Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 36, Issue 11
  • DOI: 10.1107/S0567740880009879

Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications
journal, March 2016

State of the Art and Challenges of the ab Initio Theory of Intermolecular Interactions
journal, November 2000

  • Chałasiński, Grzegorz; Szczȩśniak, Małgorzata M.
  • Chemical Reviews, Vol. 100, Issue 11
  • DOI: 10.1021/cr990048z

Development of Polarizable Models for Molecular Mechanical Calculations II: Induced Dipole Models Significantly Improve Accuracy of Intermolecular Interaction Energies
journal, March 2011

  • Wang, Junmei; Cieplak, Piotr; Li, Jie
  • The Journal of Physical Chemistry B, Vol. 115, Issue 12
  • DOI: 10.1021/jp1121382

Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions
journal, May 2016

  • Cisneros, Gerardo Andrés; Wikfeldt, Kjartan Thor; Ojamäe, Lars
  • Chemical Reviews, Vol. 116, Issue 13
  • DOI: 10.1021/acs.chemrev.5b00644

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

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

Capturing Many-Body Interactions with Classical Dipole Induction Models
journal, May 2017

  • Liu, Chengwen; Qi, Rui; Wang, Qiantao
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 6
  • DOI: 10.1021/acs.jctc.7b00225

Molecular polarizabilities calculated with a modified dipole interaction
journal, August 1981

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

Multipolar electrostatics
journal, January 2014

  • Cardamone, Salvatore; Hughes, Timothy J.; Popelier, Paul L. A.
  • Physical Chemistry Chemical Physics, Vol. 16, Issue 22
  • DOI: 10.1039/c3cp54829e

A quantum mechanical polarizable force field for biomolecular interactions
journal, May 2005

  • Donchev, A. G.; Ozrin, V. D.; Subbotin, M. V.
  • Proceedings of the National Academy of Sciences, Vol. 102, Issue 22
  • DOI: 10.1073/pnas.0502962102

Prediction of cyclohexane-water distribution coefficient for SAMPL5 drug-like compounds with the QMPFF3 and ARROW polarizable force fields
journal, September 2016

  • Kamath, Ganesh; Kurnikov, Igor; Fain, Boris
  • Journal of Computer-Aided Molecular Design, Vol. 30, Issue 11
  • DOI: 10.1007/s10822-016-9958-4

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

Current Status of the AMOEBA Polarizable Force Field
journal, March 2010

  • Ponder, Jay W.; Wu, Chuanjie; Ren, Pengyu
  • The Journal of Physical Chemistry B, Vol. 114, Issue 8
  • DOI: 10.1021/jp910674d

Geometry-dependent distributed polarizability models for the water molecule
journal, January 2016

  • Loboda, Oleksandr; Ingrosso, Francesca; Ruiz-López, Manuel F.
  • The Journal of Chemical Physics, Vol. 144, Issue 3
  • DOI: 10.1063/1.4939519

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

van der Waals Volumes and Radii
journal, March 1964

  • Bondi, A.
  • The Journal of Physical Chemistry, Vol. 68, Issue 3, p. 441-451
  • DOI: 10.1021/j100785a001

A New Equation of State for Carbon Dioxide Covering the Fluid Region from the Triple‐Point Temperature to 1100 K at Pressures up to 800 MPa
journal, November 1996

  • Span, Roland; Wagner, Wolfgang
  • Journal of Physical and Chemical Reference Data, Vol. 25, Issue 6
  • DOI: 10.1063/1.555991

Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient
journal, November 2013

  • Babin, Volodymyr; Leforestier, Claude; Paesani, Francesco
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 12
  • DOI: 10.1021/ct400863t

The Nature and Geometry of Intermolecular Interactions between Halogens and Oxygen or Nitrogen
journal, January 1996

  • Lommerse, Jos P. M.; Stone, Anthony J.; Taylor, Robin
  • Journal of the American Chemical Society, Vol. 118, Issue 13
  • DOI: 10.1021/ja953281x

An Evaluation of Force-Field Treatments of Aromatic Interactions
journal, July 2002

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

Beyond Born–Mayer: Improved Models for Short-Range Repulsion in ab Initio Force Fields
journal, July 2016

  • Van Vleet, Mary J.; Misquitta, Alston J.; Stone, Anthony J.
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 8
  • DOI: 10.1021/acs.jctc.6b00209

Net atomic charges and molecular dipole moments from spherical-atom X-ray refinements, and the relation between atomic charge and shape
journal, January 1979

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

Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies
journal, March 2014

  • Parker, Trent M.; Burns, Lori A.; Parrish, Robert M.
  • The Journal of Chemical Physics, Vol. 140, Issue 9
  • DOI: 10.1063/1.4867135

Advanced Potential Energy Surfaces for Condensed Phase Simulation
journal, April 2014

Comparisons of Dispersion Force Bounding Methods with Applications to Anisotropic Interactions
journal, September 1971

  • Langhoff, P. W.; Gordon, R. G.; Karplus, M.
  • The Journal of Chemical Physics, Vol. 55, Issue 5
  • DOI: 10.1063/1.1676384

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

σ-hole bonding between like atoms; a fallacy of atomic charges
journal, March 2008

  • Politzer, Peter; Murray, Jane S.; Concha, Monica C.
  • Journal of Molecular Modeling, Vol. 14, Issue 8
  • DOI: 10.1007/s00894-008-0280-5

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

Nonadditive three-body potential and third to eighth virial coefficients of carbon dioxide
journal, February 2017

  • Hellmann, Robert
  • The Journal of Chemical Physics, Vol. 146, Issue 5
  • DOI: 10.1063/1.4974995

Representation of the molecular electrostatic potential by atomic multipole and bond dipole models
journal, October 1988

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

Quantum mechanical polarizable force field (QMPFF3): Refinement and validation of the dispersion interaction for aromatic carbon
journal, December 2006

  • Donchev, A. G.; Galkin, N. G.; Pereyaslavets, L. B.
  • The Journal of Chemical Physics, Vol. 125, Issue 24
  • DOI: 10.1063/1.2403855

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 Problem of Overfitting
journal, January 2004

  • Hawkins, Douglas M.
  • Journal of Chemical Information and Computer Sciences, Vol. 44, Issue 1
  • DOI: 10.1021/ci0342472

Simplified CCSD(T)-F12 methods: Theory and benchmarks
journal, February 2009

  • Knizia, Gerald; Adler, Thomas B.; Werner, Hans-Joachim
  • The Journal of Chemical Physics, Vol. 130, Issue 5
  • DOI: 10.1063/1.3054300

Catching the role of anisotropic electronic distribution and charge transfer in halogen bonded complexes of noble gases
journal, May 2015

  • Bartocci, Alessio; Belpassi, Leonardo; Cappelletti, David
  • The Journal of Chemical Physics, Vol. 142, Issue 18
  • DOI: 10.1063/1.4919692

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

Many-body effects are essential in a physically motivated CO 2 force field
journal, January 2012

  • Yu, Kuang; Schmidt, J. R.
  • The Journal of Chemical Physics, Vol. 136, Issue 3
  • DOI: 10.1063/1.3672810

Towards an accurate intermolecular potential for water
journal, October 1992

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

Many-Body Effects on the Thermodynamics of Fluids, Mixtures, and Nanoconfined Fluids
journal, October 2015

  • Desgranges, Caroline; Delhommelle, Jerome
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 11
  • DOI: 10.1021/acs.jctc.5b00693

Halogen bonding in ligand–receptor systems in the framework of classical force fields
journal, January 2011

  • Rendine, Stefano; Pieraccini, Stefano; Forni, Alessandra
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 43
  • DOI: 10.1039/c1cp22436k

Computational prediction of organic crystal structures and polymorphism
journal, July 2008

Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability: theory and applications
journal, August 2009

  • Lopes, Pedro E. M.; Roux, Benoit; MacKerell, Alexander D.
  • Theoretical Chemistry Accounts, Vol. 124, Issue 1-2
  • DOI: 10.1007/s00214-009-0617-x

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

Trace Flue Gas Contaminants Poison Coordinatively Unsaturated Metal–Organic Frameworks: Implications for CO 2 Adsorption and Separation
journal, September 2012

  • Yu, Kuang; Kiesling, Kalin; Schmidt, J. R.
  • The Journal of Physical Chemistry C, Vol. 116, Issue 38
  • DOI: 10.1021/jp307894e

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

Importance of anisotropy in the evaluation of dispersion interactions
journal, February 2011

Advancing beyond the atom-centered model in additive and nonadditive molecular mechanics
journal, October 1997

Inclusion of the quadrupole moment when describing polarization. The effect of the dipole-quadrupole polarizability
journal, April 2008

  • Holt, Asbjørn; Karlström, Gunnar
  • Journal of Computational Chemistry, Vol. 29, Issue 12
  • DOI: 10.1002/jcc.20976

Nature and magnitude of aromatic base stacking in DNA and RNA: Quantum chemistry, molecular mechanics and experiment
journal, June 2013

  • Šponer, Jiří; Šponer, Judit E.; Mládek, Arnošt
  • Biopolymers
  • DOI: 10.1002/bip.22322

Dispersion energies for small organic molecules: first row atoms
journal, June 2008

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

Carbon Dioxide. The Heat Capacity and Vapor Pressure of the Solid. The Heat of Sublimation. Thermodynamic and Spectroscopic Values of the Entropy
journal, January 1937

  • Giauque, W. F.; Egan, C. J.
  • The Journal of Chemical Physics, Vol. 5, Issue 1
  • DOI: 10.1063/1.1749929

A revision of van der Waals atomic radii for molecular crystals: N, O, F, S, Cl, Se, Br and I bonded to carbon
journal, August 1985

  • Nyburg, S. C.; Faerman, C. H.
  • Acta Crystallographica Section B Structural Science, Vol. 41, Issue 4
  • DOI: 10.1107/S0108768185002129

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

Fluid-solid equilibrium of carbon dioxide as obtained from computer simulations of several popular potential models: The role of the quadrupole
journal, February 2013

  • Pérez-Sánchez, G.; González-Salgado, D.; Piñeiro, M. M.
  • The Journal of Chemical Physics, Vol. 138, Issue 8
  • DOI: 10.1063/1.4792443

Atomic Level Anisotropy in the Electrostatic Modeling of Lone Pairs for a Polarizable Force Field Based on the Classical Drude Oscillator
journal, August 2006

  • Harder, Edward; Anisimov, Victor M.; Vorobyov, Igor V.
  • Journal of Chemical Theory and Computation, Vol. 2, Issue 6
  • DOI: 10.1021/ct600180x

Key Role of the Polarization Anisotropy of Water in Modeling Classical Polarizable Force Fields
journal, August 2007

  • Piquemal, Jean-Philip; Chelli, Riccardo; Procacci, Piero
  • The Journal of Physical Chemistry A, Vol. 111, Issue 33
  • DOI: 10.1021/jp072687g

Some new ideas in the theory of intermolecular forces: anisotropic atom-atom potentials
journal, June 1988

  • Stone, A. J.; Price, S. L.
  • The Journal of Physical Chemistry, Vol. 92, Issue 12
  • DOI: 10.1021/j100323a006
    Sort by:
    [ × clear filter / sort ]

    Similar Records in DOE PAGES and OSTI.GOV collections: