Development of an Advanced Force Field for Water Using Variational Energy Decomposition Analysis
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journal
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August 2019 |
Energy Component Analysis of π Interactions
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journal
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June 2012 |
Self‐Diffusion in Liquid Water to −31°C
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journal
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December 1972 |
Improved Formulas for the Calculation of the Electrostatic Contribution to the Intermolecular Interaction Energy from Multipolar Expansion of the Electronic Distribution
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journal
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December 2003 |
Predictions of the Properties of Water from First Principles
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journal
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March 2007 |
Assessing many-body contributions to intermolecular interactions of the AMOEBA force field using energy decomposition analysis of electronic structure calculations
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journal
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October 2017 |
Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant
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journal
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December 2011 |
Electrostatic energy in the effective fragment potential method: Theory and application to benzene dimer
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journal
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January 2006 |
How good are polarizable and flexible models for water: Insights from a many-body perspective
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journal
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August 2020 |
Water Pair and Three-Body Potential of Spectroscopic Quality from Ab Initio Calculations
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journal
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May 2000 |
The influence of water potential in simulation: a catabolite activator protein case study
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journal
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July 2019 |
New intermolecular energy calculation scheme: applications to potential surface and liquid properties of water
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Transition structures for the interchange of hydrogen atoms within the water dimer
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January 1990 |
Many-body effects of dispersion interaction
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Comparison of simple potential functions for simulating liquid water
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July 1983 |
The Structure and Properties of Water
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book
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January 2005 |
Intermolecular forces in simple systems
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January 1977 |
QM/MM Simulations with the Gaussian Electrostatic Model: A Density-based Polarizable Potential
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May 2018 |
Physical Molecular Mechanics Method for Damped Dispersion
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April 2017 |
Many-Body Effects in Intermolecular Forces
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journal
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November 1994 |
Testing the quality of some recent water–water potentials
- van Duijneveldt-van de Rijdt, J. G. C. M.; Mooij, W. T. M.; van Duijneveldt, F. B.
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Physical Chemistry Chemical Physics, Vol. 5, Issue 6
https://doi.org/10.1039/b205307a
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journal
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February 2003 |
Development of a simple, self-consistent polarizable model for liquid water
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January 2003 |
General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field
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journal
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May 2015 |
International Tables of the Surface Tension of Water
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journal
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July 1983 |
Ion Solvation Thermodynamics from Simulation with a Polarizable Force Field
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December 2003 |
Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes
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journal
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November 1994 |
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
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January 2008 |
Screened Electrostatic Interactions in Molecular Mechanics
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journal
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September 2014 |
Effect of the damping function in dispersion corrected density functional theory
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journal
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March 2011 |
Ab initio theory and modeling of water
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journal
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September 2017 |
Online complete basis set limit extrapolation calculator
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journal
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September 2017 |
Including Charge Penetration Effects in Molecular Modeling
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October 2010 |
The structure of water around the compressibility minimum
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journal
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December 2014 |
Simple Liquid Models with Corrected Dielectric Constants
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journal
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March 2012 |
Canonical sampling through velocity rescaling
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journal
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January 2007 |
Improved simulation of liquid water by molecular dynamics
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journal
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February 1974 |
Quantum and statistical mechanical studies of liquids. 10. Transferable intermolecular potential functions for water, alcohols, and ethers. Application to liquid water
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journal
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January 1981 |
Sixteen Thousand Evaluated Experimental Thermodynamic Property Data for Water and Steam
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journal
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September 1991 |
Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential ( TTM3-F , v. 3.0) to describe the vibrational spectra of water clusters and liquid water
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February 2008 |
Comment on “On the importance of the fragment relaxation energy terms in the estimation of the basis set superposition error correction to the intermolecular interaction energy” [J. Chem. Phys. 104 , 8821 (1996)]
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journal
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July 1998 |
A physically grounded damped dispersion model with particle mesh Ewald summation
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August 2018 |
System-Size Dependence of Diffusion Coefficients and Viscosities from Molecular Dynamics Simulations with Periodic Boundary Conditions
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journal
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October 2004 |
Simulation of Ca 2+ and Mg 2+ Solvation Using Polarizable Atomic Multipole Potential
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journal
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September 2006 |
Polarizable Water Model for the Coarse-Grained MARTINI Force Field
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journal
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June 2010 |
Energy of Interaction between Two Molecules
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journal
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April 1966 |
CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures
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journal
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April 2009 |
Towards a force field based on density fitting
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journal
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March 2006 |
Temperature-dependent self-diffusion coefficients of water and six selected molecular liquids for calibration in accurate 1H NMR PFG measurements
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journal
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January 2000 |
Many-body exchange-repulsion in polarizable molecular mechanics. I. orbital-based approximations and applications to hydrated metal cation complexes
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journal
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July 2011 |
Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew
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journal
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May 2004 |
Density functional theory with London dispersion corrections: Density functional theory with London dispersion corrections
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journal
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March 2011 |
Tinker‐OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs
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journal
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June 2017 |
Extended MARTINI water model for heat transfer studies
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journal
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November 2019 |
An improved simple model for the van der Waals potential based on universal damping functions for the dispersion coefficients
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journal
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April 1984 |
Anchoring the water dimer potential energy surface with explicitly correlated computations and focal point analyses
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journal
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January 2002 |
An accurate and efficient computational protocol for obtaining the complete basis set limits of the binding energies of water clusters at the MP2 and CCSD(T) levels of theory: Application to (H 2 O) m , m = 2-6, 8, 11, 16, and 17
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journal
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June 2015 |
Towards scalable and accurate molecular dynamics using the SIBFA polarizable force field
- Lagardère, Louis; El-Khoury, Léa; Naseem-Khan, Sehr
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PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2017 (ICCMSE-2017), AIP Conference Proceedings
https://doi.org/10.1063/1.5012297
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conference
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January 2017 |
Building Force Fields: An Automatic, Systematic, and Reproducible Approach
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journal
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May 2014 |
Polarizable Atomic Multipole-Based Molecular Mechanics for Organic Molecules
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journal
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August 2011 |
Density, thermal expansivity, and compressibility of liquid water from 0.deg. to 150.deg.. Correlations and tables for atmospheric pressure and saturation reviewed and expressed on 1968 temperature scale
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journal
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January 1975 |
Test-area simulation method for the direct determination of the interfacial tension of systems with continuous or discontinuous potentials
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journal
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October 2005 |
Symmetry-adapted perturbation theory of intermolecular forces: Symmetry-adapted perturbation theory
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journal
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August 2011 |
Systematic Parametrization of Polarizable Force Fields from Quantum Chemistry Data
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journal
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November 2012 |
Calibration and Testing of a Water Model for Simulation of the Molecular Dynamics of Proteins and Nucleic Acids in Solution
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journal
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June 1997 |
Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation
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journal
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May 2003 |
Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient
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journal
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November 2013 |
Molecular mechanics. The MM3 force field for hydrocarbons. 1
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journal
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November 1989 |
Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model
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journal
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September 2014 |
A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions
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journal
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May 2000 |
A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions
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journal
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August 1933 |
Pushing the Limit of Molecular Dynamics with Ab Initio Accuracy to 100 Million Atoms with Machine Learning
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conference
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November 2020 |
Basis-set convergence of the energy in molecular Hartree–Fock calculations
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journal
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March 1999 |
Family of Oxygen–Oxygen Radial Distribution Functions for Water
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journal
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July 2015 |
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
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journal
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February 2009 |
Interaction Models for Water in Relation to Protein Hydration
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book
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January 1981 |
Geometry-dependent atomic charges: Methodology and application to alkanes, aldehydes, ketones, and amides
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journal
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February 1995 |
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 |
A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field
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journal
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June 2014 |
The IAPWS Formulation 1995 for the Thermodynamic Properties of Ordinary Water Substance for General and Scientific Use
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journal
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June 2002 |
On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice
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journal
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November 2016 |
Charge Transfer from Regularized Symmetry-Adapted Perturbation Theory
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journal
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November 2013 |
Self-diffusion in normal and heavy water in the range 1-45.deg.
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journal
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March 1973 |
Six-site polarizable model of water based on the classical Drude oscillator
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journal
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January 2013 |
Towards an ab initio flexible potential for water, and post-harmonic quantum vibrational analysis of water clusters
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journal
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May 2010 |
Revised Anisotropic Site Potentials for the Water Dimer and Calculated Properties
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journal
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January 1998 |
Toward a Separate Reproduction of the Contributions to the Hartree−Fock and DFT Intermolecular Interaction Energies by Polarizable Molecular Mechanics with the SIBFA Potential
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journal
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March 2007 |
Evaluation of charge penetration between distributed multipolar expansions
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journal
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May 2000 |
Surface Tension of Supercooled Water Determined by Using a Counterpressure Capillary Rise Method
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journal
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April 2015 |
Towards an accurate intermolecular potential for water
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journal
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October 1992 |
A polarizable, charge transfer model of water using the drude oscillator: Influence of Charge Transfer on the Drude Oscillator
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journal
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June 2016 |
Tinker 8: Software Tools for Molecular Design
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journal
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August 2018 |
Development of an AMOEBA water model using GEM distributed multipoles
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journal
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August 2015 |
The Radial Distribution Functions of Water as Derived from Radiation Total Scattering Experiments: Is There Anything We Can Say for Sure?
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journal
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January 2013 |
GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics Simulations
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journal
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March 2014 |
Classical Pauli repulsion: An anisotropic, atomic multipole model
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journal
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February 2019 |
An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald
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journal
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May 2014 |
The Statistical Mechanical Theory of Surface Tension
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journal
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March 1949 |
Accurate and Efficient Method for Many-Body van der Waals Interactions
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journal
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June 2012 |
An approximate formula for the intermolecular Pauli repulsion between closed shell molecules
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journal
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Benchmarking DFT and semiempirical methods on structures and lattice energies for ten ice polymorphs
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journal
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March 2015 |
Understanding Molecular Simulation
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book
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Empirical correction to density functional theory for van der Waals interactions
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journal
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January 2002 |
Accurate modeling of the intramolecular electrostatic energy of proteins
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journal
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July 1995 |
Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles
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journal
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January 2016 |
Competing quantum effects in the dynamics of a flexible water model
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journal
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July 2009 |
Two-centre integrals occurring in the theory of molecular structure
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journal
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April 1942 |
Implementation of Geometry-Dependent Charge Flux into the Polarizable AMOEBA+ Potential
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journal
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December 2019 |
Many-Body Dispersion Interactions in Molecular Crystal Polymorphism
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journal
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May 2013 |
An approximate formula for the intermolecular Pauli repulsion between closed shell molecules. II. Application to the effective fragment potential method
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journal
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March 1998 |
A post-Hartree–Fock model of intermolecular interactions
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journal
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July 2005 |
Energetics of Zn2+ binding to a series of biologically relevant ligands: A molecular mechanics investigation grounded onab initio self-consistent field supermolecular computations
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journal
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July 1995 |
The bend angle of water in ice Ih and liquid water: The significance of implementing the nonlinear monomer dipole moment surface in classical interaction potentials
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journal
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May 2006 |
Damping functions in the effective fragment potential method
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journal
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April 2009 |
Intermolecular Forces in the Region of Small Orbital Overlap
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journal
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March 1967 |