Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
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September 2010 |
Alignment of Buckingham Parameters to Generalized Lennard-Jones Potential Functions
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April 2009 |
Intermolecular dispersion energies from time-dependent density functional theory
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January 2003 |
Zur Gittertheorie der Ionenkristalle
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January 1932 |
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
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December 1992 |
The Heat Capacity of Ethane from 15°K. to the Boiling Point. The Heat of Fusion and the Heat of Vaporization
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February 1937 |
Analytic evaluation of two-center molecular integrals
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June 1986 |
DREIDING: a generic force field for molecular simulations
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December 1990 |
Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials
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January 2010 |
Pair potential for helium from symmetry-adapted perturbation theory calculations and from supermolecular data
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September 2007 |
Toward Improved Force Fields. 2. Effective Distributed Multipoles
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July 1997 |
Cohesion
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September 1931 |
Asymptotic Methods in Quantum Mechanics: Application to Atoms, Molecules and Nuclei
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book
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January 2000 |
Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials
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July 2010 |
Physically-Motivated Force Fields from Symmetry-Adapted Perturbation Theory
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February 2013 |
Experimental and theoretical challenges in the chemistry of noncovalent intermolecular interaction and clustering
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April 2000 |
The damping function of the van der Waals attraction in the potential between rare gas atoms and metal surfaces
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December 1992 |
OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular Simulation
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November 2012 |
Long-range asymptotic behaviour of the ground-state electron density in He-like ions as a function of atomic number
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May 2006 |
Intermolecular forces from asymptotically corrected density functional description of monomers
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May 2002 |
Universal short-range ab initio atom–atom potentials for interaction energy contributions with an optimal repulsion functional form
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July 2015 |
Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand−Macromolecule Complexes. A Bottom-Up Strategy
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October 2007 |
Molecular dynamics study of the repulsive form influence of the interaction potential on structural, thermodynamic, interfacial, and transport properties
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August 2008 |
A New Intermolecular Potential Model for the n -Alkane Homologous Series
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July 1999 |
Further refinements of next-generation force fields — Nonempirical localization of off-centered points in molecules
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September 2013 |
Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes
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November 1994 |
Natural steric analysis: Ab initio van der Waals radii of atoms and ions
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October 1997 |
Influence of the repulsive coefficient α and approximate corresponding states in Mie α-6 and exponential α-6 fluids
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March 2007 |
Vapor-liquid nucleation of argon: Exploration of various intermolecular potentials
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August 2010 |
Empirical force fields for biological macromolecules: Overview and issues
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January 2004 |
The representation of van der Waals (vdW) interactions in molecular mechanics force fields: potential form, combination rules, and vdW parameters
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September 1992 |
Repulsive forces of simple molecules and mixtures at high density and temperature
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December 1980 |
Modeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithm
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August 2003 |
Charge-overlap model of physical interactions and a combining rule for unlike systems
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November 1990 |
Bonded-atom fragments for describing molecular charge densities
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January 1977 |
Distributed Multipoles from a Robust Basis-Space Implementation of the Iterated Stockholder Atoms Procedure
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November 2014 |
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
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June 2014 |
Simple correlated wave functions for accurate electron densities: An application to neon
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August 1986 |
New combining rules for rare gas van der waals parameters
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September 1993 |
Distributed dispersion: A new approach
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September 2003 |
Transferable Next-Generation Force Fields from Simple Liquids to Complex Materials
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February 2015 |
Prediction of the phase behavior of acetonitrile and methanol with ab initio pair potentials. II. The mixture
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May 2002 |
Charge-dependent model for many-body polarization, exchange, and dispersion interactions in hybrid quantum mechanical∕molecular mechanical calculations
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November 2007 |
Cation−Cation “Attraction”: When London Dispersion Attraction Wins over Coulomb Repulsion
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March 2011 |
Repulsive Interaction Potentials between Rare-Gas Atoms. Homonuclear Two-Center Systems
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April 1963 |
Modelling of repulsive potentials from atom charge density distributions: interactions of inert gas atoms
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June 1986 |
Covalent bond orders and atomic anisotropies from iterated stockholder atoms
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January 2012 |
ReaxFF: A Reactive Force Field for Hydrocarbons
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October 2001 |
Distributed polarizabilities obtained using a constrained density-fitting algorithm
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January 2006 |
Interaction potential for water dimer from symmetry-adapted perturbation theory based on density functional description of monomers
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July 2006 |
Fast and accurate determination of induction energies: reduction of topologically distributed polarizability models
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April 2001 |
Self-Diffusion in Gases and Liquids
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September 1997 |
Assessment of standard force field models against high-quality ab initio potential curves for prototypes of π-π, CH/π, and SH/π interactions
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January 2009 |
An improved simple model for the van der Waals potential based on universal damping functions for the dispersion coefficients
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April 1984 |
Repulsive potentials for Cl−–R and Br−–R (R=He, Ne, and Ar) derived from beam experiments
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January 1976 |
Repulsive ion—atom and ion—ion potentials from charge density overlap integrals
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November 1990 |
Improved Atoms-in-Molecule Charge Partitioning Functional for Simultaneously Reproducing the Electrostatic Potential and Chemical States in Periodic and Nonperiodic Materials
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July 2012 |
Spatially Homogeneous QM/MM for Systems of Interacting Molecules with on-the-Fly ab Initio Force-Field Parametrization
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December 2009 |
Spherical tensor theory of long-range intermolecular forces
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September 1984 |
Redefining the atom: atomic charge densities produced by an iterative stockholder approach
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January 2008 |
An ab initio polarizable intermolecular potential for dimethyl ether: application to liquid simulations
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December 2000 |
Dependence of the closed-shell repulsive interaction on the overlap of the electron densities
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June 1981 |
A Variational Linear-Scaling Framework to Build Practical, Efficient Next-Generation Orbital-Based Quantum Force Fields
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February 2013 |
Phase equilibria of the modified Buckingham exponential-6 potential from Hamiltonian scaling grand canonical Monte Carlo
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July 1998 |
An overlap model for estimating the anisotropy of repulsion
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February 1990 |
Molecular simulation of the high-pressure phase equilibria of binary atomic fluid mixtures using the exponential-6 intermolecular potential
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April 2000 |
Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations
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December 2005 |
First-order intermolecular interaction energies from Kohn–Sham orbitals
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May 2002 |
Use of molecular overlap to predict intermolecular repulsion in N ··· H—O hydrogen bonds
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October 1998 |
Symmetry-adapted perturbation theory of intermolecular forces: Symmetry-adapted perturbation theory
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August 2011 |
Gaussian Multipole Model (GMM)
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November 2009 |
Large-scale compensation of errors in pairwise-additive empirical force fields: comparison of AMBER intermolecular terms with rigorous DFT-SAPT calculations
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January 2010 |
Molpro: a general-purpose quantum chemistry program package: Molpro
- Werner, Hans-Joachim; Knowles, Peter J.; Knizia, Gerald
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Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2
https://doi.org/10.1002/wcms.82
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July 2011 |
Atom–atom potentials from ab initio calculations
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January 2007 |
Density-functional theory-symmetry-adapted intermolecular perturbation theory with density fitting: A new efficient method to study intermolecular interaction energies
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January 2005 |
Exact differential equation for the density and ionization energy of a many-particle system
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November 1984 |
Design of a Next Generation Force Field: The X-POL Potential
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August 2007 |
A Nonempirical Anisotropic Atom−Atom Model Potential for Chlorobenzene Crystals
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December 2003 |
The Dalton quantum chemistry program system: The Dalton program
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September 2013 |
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
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February 2009 |
Density-Fitting Method in Symmetry-Adapted Perturbation Theory Based on Kohn−Sham Description of Monomers
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January 2006 |
Development of intermolecular potentials for predicting transport properties of hydrocarbons
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July 2006 |
Generalization of the Gaussian electrostatic model: Extension to arbitrary angular momentum, distributed multipoles, and speedup with reciprocal space methods
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journal
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November 2006 |
Physically Motivated, Robust, ab Initio Force Fields for CO 2 and N 2
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August 2011 |
A first principles prediction of the crystal structure of C6Br2ClFH2
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April 2008 |
Ab initio pair potential energy curve for the argon atom pair and thermophysical properties for the dilute argon gas. II. Thermophysical properties for low-density argon
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December 2010 |
Method for Slater-Type Density Fitting for Intermolecular Electrostatic Interactions with Charge Overlap. I. The Model
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April 2016 |
Intermolecular induction and exchange-induction energies from coupled-perturbed Kohn–Sham density functional theory
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August 2002 |
A First Principles Development of a General Anisotropic Potential for Polycyclic Aromatic Hydrocarbons
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February 2010 |
Comparison of overlap-based models for approximating the exchange-repulsion energy
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June 2006 |
Charge Transfer from Regularized Symmetry-Adapted Perturbation Theory
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November 2013 |
Assessment of Empirical Models versus High-Accuracy Ab Initio Methods for Nucleobase Stacking: Evaluating the Importance of Charge Penetration
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August 2015 |
First-Principles Many-Body Force Fields from the Gas Phase to Liquid: A “Universal” Approach
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journal
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April 2014 |
The classical equation of state of gaseous helium, neon and argon
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journal
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October 1938 |
The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in Chemistry
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journal
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January 2001 |
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
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journal
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January 1996 |
A Systematic Nonempirical Method of Deriving Model Intermolecular Potentials for Organic Molecules: Application To Amides
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journal
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November 2000 |
Charge-dependent many-body exchange and dispersion interactions in combined QM/MM simulations
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journal
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December 2015 |
Robust, Transferable, and Physically Motivated Force Fields for Gas Adsorption in Functionalized Zeolitic Imidazolate Frameworks
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June 2012 |
Atomic charge densities generated using an iterative stockholder procedure
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journal
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October 2009 |
Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning
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journal
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April 2016 |
GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics Simulations
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journal
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March 2014 |
Direct calculation of the Hartree-Fock interaction energy via exchange-perturbation expansion. The He ? He interaction
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August 1987 |
Distributed Multipole Analysis: Stability for Large Basis Sets
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journal
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September 2005 |
"Schrödinger inequalities" and asymptotic behavior of the electron density of atoms and molecules
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journal
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November 1977 |
Dispersion Energy from Density-Functional Theory Description of Monomers
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July 2003 |
Towards a unified view of fluids
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journal
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January 2005 |
Accurate and Efficient Method for Many-Body van der Waals Interactions
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journal
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June 2012 |
Ab Initio, Physically Motivated Force Fields for CO 2 Adsorption in Zeolitic Imidazolate Frameworks
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journal
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January 2012 |
Potential Energy Surface for the Benzene Dimer and Perturbational Analysis of π−π Interactions
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August 2006 |
On the Anisotropy of van der Waals Atomic Radii of O, S, Se, F, Cl, Br, and I
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December 2013 |
Uniform Random Rotations
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book
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January 1992 |
Transport properties of dense fluid argon
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journal
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September 2003 |
The Theory of Intermolecular Forces
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book
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January 2013 |
X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water
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journal
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February 2009 |
Comment on “Using Kohn−Sham Orbitals in Symmetry-Adapted Perturbation Theory To Investigate Intermolecular Interactions”
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December 2001 |