Simulating water with rigid non-polarizable models: a general perspective
|
journal
|
January 2011 |
Specific Ion Effects at the Air/Water Interface
|
journal
|
April 2006 |
Recent Advances in Molecular Simulations of Ion Solvation at Liquid Interfaces
|
journal
|
April 2006 |
The Water Dipole Moment in Water Clusters
|
journal
|
February 1997 |
Optimized Unlike-Pair Interactions for Water–Carbon Dioxide Mixtures Described by the SPC/E and EPM2 Models
|
journal
|
July 2011 |
Polarizable point‐charge model for water: Results under normal and extreme conditions
|
journal
|
September 1996 |
Molecular Dynamics Simulations with Interaction Potentials Including Polarization Development of a Noniterative Method and Application to Water
|
journal
|
September 1990 |
Development of a simple, self-consistent polarizable model for liquid water
|
journal
|
January 2003 |
A simple polarizable model of water based on classical Drude oscillators
|
journal
|
September 2003 |
Development of a Nonlinear Classical Polarization Model for Liquid Water and Aqueous Solutions: COS/D †
|
journal
|
October 2009 |
Charge equilibration for molecular dynamics simulations
|
journal
|
April 1991 |
Dynamical fluctuating charge force fields: Application to liquid water
|
journal
|
October 1994 |
Development of Polarizable Water Force Fields for Phase Equilibrium Calculations
|
journal
|
March 2000 |
Accounting for polarization in molecular simulation
|
journal
|
November 2005 |
Many-body effects and simulations of potassium channels
|
journal
|
March 2009 |
Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability: theory and applications
|
journal
|
August 2009 |
The use of a point polarizable dipole in intermolecular potentials for water
|
journal
|
August 1998 |
Key Role of the Polarization Anisotropy of Water in Modeling Classical Polarizable Force Fields
|
journal
|
August 2007 |
Accuracy of typical approximations in classical models of intermolecular polarization
|
journal
|
January 2008 |
Molecular polarizabilities calculated with a modified dipole interaction
|
journal
|
August 1981 |
An Anisotropic Polarizable Water Model: Incorporation of All-Atom Polarizabilities into Molecular Mechanics Force Fields
|
journal
|
April 1994 |
A transferable polarizable electrostatic force field for molecular mechanics based on the chemical potential equalization principle
|
journal
|
November 2002 |
From dimer to condensed phases at extreme conditions: Accurate predictions of the properties of water by a Gaussian charge polarizable model
|
journal
|
June 2005 |
A transferable classical potential for the water molecule
|
journal
|
October 2010 |
Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation
|
journal
|
May 2003 |
On the performance of molecular polarization methods. II. Water and carbon tetrachloride close to a cation
|
journal
|
October 2005 |
A polarizable model for water using distributed charge sites
|
journal
|
December 1988 |
A new flexible/polarizable water model
|
journal
|
August 1991 |
Handling Electrostatic Interactions in Molecular Simulations: A Systematic Study
|
journal
|
January 2008 |
The computer simulation of polar liquids
|
journal
|
August 1979 |
Exact method for the simulation of Coulombic systems by spherically truncated, pairwise r−1 summation
|
journal
|
May 1999 |
Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics
|
journal
|
June 2006 |
Taming the Ewald sum in the computer simulation of charged systems
|
journal
|
September 1987 |
Reaction field simulation of water
|
journal
|
February 1982 |
Computation of the water density distribution at the ice-water interface using the potentials-of-mean-force expansion
|
journal
|
January 1994 |
Simulation of Electrostatic Systems in Periodic Boundary Conditions. I. Lattice Sums and Dielectric Constants
|
journal
|
October 1980 |
Extension and Simple Proof of Lekner's Summation Formula for Coulomb Forces
|
journal
|
September 1994 |
Electroneutrality in the Lekner–Sperb method
|
journal
|
March 2005 |
Computer simulation of polarizable fluids: a consistent and fast way for dealing with polarizability and hyperpolarizability
|
journal
|
August 1994 |
Engineering a simple polarizable model for the molecular simulation of water applicable over wide ranges of state conditions
|
journal
|
November 1996 |
Water above its boiling point: Study of the temperature and density dependence of the partial pair correlation functions. I. Neutron diffraction experiment
|
journal
|
September 1994 |
Neutron diffraction studies of H 2 O/D 2 O at supercritical temperatures. A direct determination of g HH ( r ), g OH ( r ), and g OO ( r )
|
journal
|
October 1994 |
Site–site pair correlation functions of water from 25 to 400 °C: Revised analysis of new and old diffraction data
|
journal
|
January 1997 |
Virial Coefficients of Polarizable Water: Applications to Thermodynamic Properties and Molecular Clustering †
|
journal
|
November 2007 |
Fourth and Fifth Virial Coefficients of Polarizable Water
|
journal
|
June 2009 |
Clusters of classical water models
|
journal
|
November 2009 |
Polarizable contributions to the surface tension of liquid water
|
journal
|
September 2006 |
Polarization behavior of water in extreme aqueous environments: A molecular dynamics study based on the Gaussian charge polarizable water model
|
journal
|
August 2010 |
Liquid-vapor equilibrium isotopic fractionation of water: How well can classical water models predict it?
|
journal
|
March 2009 |
A molecular dynamics study of polarizable water
|
journal
|
October 1989 |
Towards a polarizable force field for molecular liquids
|
journal
|
April 2002 |
N-particle dynamics of polarizable Stockmayer-type molecules
|
journal
|
August 1977 |
Effect of Electrostatic Force Truncation on Interfacial and Transport Properties of Water
|
journal
|
January 1996 |
Effect of electrostatic boundary conditions and system size on the interfacial properties of water and aqueous solutions
|
journal
|
October 1997 |
Removing systematic errors in interionic potentials of mean force computed in molecular simulations using reaction-field-based electrostatics
|
journal
|
March 2009 |
Classical Electrostatics for Biomolecular Simulations
|
journal
|
August 2013 |
Electronic wave functions - I. A general method of calculation for the stationary states of any molecular system
|
journal
|
February 1950 |
Molecular Electronic-Structure Theory
|
book
|
August 2000 |
Ewald summation and reaction field methods for potentials with atomic charges, dipoles, and polarizabilities
|
journal
|
April 2000 |
An improved Polarflex water model
|
journal
|
January 2003 |
Ewald summation of electrostatic multipole interactions up to the quadrupolar level
|
journal
|
October 2003 |
Some comments and corrections regarding the calculation of electrostatic potential derivatives using the Ewald summation technique
|
journal
|
June 2011 |
Molecular dynamics simulations at constant pressure and/or temperature
|
journal
|
February 1980 |
A unified formulation of the constant temperature molecular dynamics methods
|
journal
|
July 1984 |
A molecular dynamics method for simulations in the canonical ensemble
|
journal
|
June 1984 |
The radial distribution functions of water and ice from 220 to 673 K and at pressures up to 400 MPa
|
journal
|
August 2000 |
Equation of state, refractive index and polarizability of compressed water to 7 GPa and 673 K
|
journal
|
February 2013 |
The Numerical Integration of Ordinary Differential Equations of Various Orders
|
report
|
January 1966 |
Singularity free algorithm for molecular dynamics simulation of rigid polyatomics
|
journal
|
August 1977 |
Error estimates on averages of correlated data
|
journal
|
July 1989 |
Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules
|
journal
|
January 2003 |
Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q -range
|
journal
|
February 2013 |
Dipole moment fluctuation formulas in computer simulations of polar systems
|
journal
|
November 1983 |
Molecular dynamics studies of solvated polypeptides: Why the cut-off scheme does not work
|
journal
|
December 1992 |
Alternative schemes for the inclusion of a reaction-field correction into molecular dynamics simulations: Influence on the simulated energetic, structural, and dielectric properties of liquid water
|
journal
|
April 1998 |
Molecular dynamics simulations of liquid water using various long-range electrostatics techniques
|
journal
|
July 2005 |
Probing the Hydration Structure of Polarizable Halides: A Multiedge XAFS and Molecular Dynamics Study of the Iodide Anion
|
journal
|
October 2010 |
The polarizable point dipoles method with electrostatic damping: Implementation on a model system
|
journal
|
December 2010 |
Polarization damping in halide–water dimers
|
journal
|
March 2006 |