Fitting properties from density functional theory based molecular dynamics simulations to parameterize a rigid water force field

Erratum to “Improving the force matching algorithm: Application to a simple point charge flexible model of water” [Comput. Phys. Comm. 182 (9) (2011) 1954–1957]

(2011) Jonàs Sala et al.   COMPUTER PHYSICS COMMUNICATIONS

Using force-matching to reveal essential differences between density functionals in ab initio molecular dynamics simulations

(2011) Sergei Izvekov et al.   JOURNAL OF CHEMICAL PHYSICS

Aqueous halide potentials from force matching of Car–Parrinello data

(2011) Daniel Spångberg et al.   Computational and Theoretical Chemistry

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

(2010) Kevin E. Riley et al.   CHEMICAL REVIEWS

The polarizable point dipoles method with electrostatic damping: Implementation on a model system

(2010) Jonàs Sala et al.   JOURNAL OF CHEMICAL PHYSICS

Correcting for dispersion interaction and beyond in density functional theory through force matching

(2010) Yang Song et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Hybrid ensembles for improved force matching

(2010) Lee-Ping Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Multistate Reactive Molecular Dynamics Approach Based on Short-Range Effective Potentials

(2010) Hanning Chen et al.   Journal of Chemical Theory and Computation

Defining Condensed Phase Reactive Force Fields from ab Initio Molecular Dynamics Simulations: The Case of the Hydrated Excess Proton

(2010) Chris Knight et al.   Journal of Chemical Theory and Computation

The quest for the best nonpolarizable water model from the adaptive force matching method

(2010) Omololu Akin-Ojo et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Polarizable interatomic force field forTiO2parametrized using density functional theory

(2010) X. J. Han et al.   PHYSICAL REVIEW B

Melting slope of MgO from molecular dynamics and density functional theory

(2009) Paul Tangney et al.   JOURNAL OF CHEMICAL PHYSICS

Calculations of the thermal conductivities of ionic materials by simulation with polarizable interaction potentials

(2009) Norikazu Ohtori et al.   JOURNAL OF CHEMICAL PHYSICS

On Ion and Molecular Polarization of Halides in Water

(2009) Elvira Guàrdia et al.   Journal of Chemical Theory and Computation

Improving the Point-Charge Description of Hydrogen Bonds by Adaptive Force Matching

(2009) Omololu Akin-Ojo et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Importance of van der Waals Interactions in Liquid Water

(2009) I-Chun Lin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Developing ab initio quality force fields from condensed phase quantum-mechanics/molecular-mechanics calculations through the adaptive force matching method

(2008) Omololu Akin-Ojo et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2008) George S. Fanourgakis et al.   JOURNAL OF CHEMICAL PHYSICS

A Systematic Comparison of Pairwise and Many-Body Silica Potentials

(2008) Sterling Paramore et al.   Journal of Chemical Theory and Computation

Coarse-graining in Interaction Space: An Analytical Approximation for the Effective Short-ranged Electrostatics†

(2008) Qiang Shi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Coarse-Graining in Interaction Space:  A Systematic Approach for Replacing Long-Range Electrostatics with Short-Range Potentials

(2008) Sergei Izvekov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations

(2008) In Suk Joung et al.   JOURNAL OF PHYSICAL CHEMISTRY B