Pairwise-additive force fields for selected aqueous monovalent ions from adaptive force matching

The liquid-vapor equilibria of TIP4P/2005 and BLYPSP-4F water models determined through direct simulations of the liquid-vapor interface

(2015) Hongyi Hu et al.   JOURNAL OF CHEMICAL PHYSICS

Representation of Ion–Protein Interactions Using the Drude Polarizable Force-Field

(2015) Hui Li et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structural and electronic properties of aqueous NaCl solutions from ab initio molecular dynamics simulations with hybrid density functionals

(2014) Alex P. Gaiduk et al.   CHEMICAL PHYSICS LETTERS

A scaled-ionic-charge simulation model that reproduces enhanced and suppressed water diffusion in aqueous salt solutions

(2014) Z. R. Kann et al.   JOURNAL OF CHEMICAL PHYSICS

Water Exchange Rates and Molecular Mechanism around Aqueous Halide Ions

(2014) Harsha V. R. Annapureddy et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Role of Charge Transfer in Water Diffusivity in Aqueous Ionic Solutions

(2014) Yi Yao et al.   Journal of Physical Chemistry Letters

Beyond Hofmeister

(2014) Pavel Jungwirth et al.   Nature Chemistry

Anomalous water diffusion in salt solutions

(2014) Yun Ding et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Simulation and Theory of Ions at Atmospherically Relevant Aqueous Liquid-Air Interfaces

(2013) Douglas J. Tobias et al.   Annual Review of Physical Chemistry

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

(2013) Sander Pronk et al.   BIOINFORMATICS

Force fields for divalent cations based on single-ion and ion-pair properties

(2013) Shavkat Mamatkulov et al.   JOURNAL OF CHEMICAL PHYSICS

Hydration structure of salt solutions from ab initio molecular dynamics

(2013) Arindam Bankura et al.   JOURNAL OF CHEMICAL PHYSICS

Relative Free Energies for Hydration of Monovalent Ions from QM and QM/MM Simulations

(2013) Bogdan Lev et al.   Journal of Chemical Theory and Computation

Accurate ranking of CH4·(H2O)20 clusters with the density functional theory supplemental potential approach

(2013) Yang Song et al.   THEORETICAL CHEMISTRY ACCOUNTS

Hofmeister Phenomena: An Update on Ion Specificity in Biology

(2012) Pierandrea Lo Nostro et al.   CHEMICAL REVIEWS

Crystal lattice properties fully determine short-range interaction parameters for alkali and halide ions

(2012) Albert H. Mao et al.   JOURNAL OF CHEMICAL PHYSICS

Static dielectric constants and molecular dipole distributions of liquid water and ice-Ih investigated by the PAW-PBE exchange-correlation functional

(2012) Andrew J. Rusnak et al.   JOURNAL OF CHEMICAL PHYSICS

The Solvation Structure of Na+ and K+ in Liquid Water Determined from High Level ab Initio Molecular Dynamics Simulations

(2012) Christopher N. Rowley et al.   Journal of Chemical Theory and Computation

Achieving fast convergence of ab initio free energy perturbation calculations with the adaptive force-matching method

(2012) Eric R. Pinnick et al.   THEORETICAL CHEMISTRY ACCOUNTS

Computation of methodology-independent single-ion solvation properties from molecular simulations. IV. Optimized Lennard-Jones interaction parameter sets for the alkali and halide ions in water

(2011) Maria M. Reif et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: The effect of dispersion corrections on the melting temperature of liquid water

(2011) Soohaeng Yoo et al.   JOURNAL OF CHEMICAL PHYSICS

Watching the Low-Frequency Motions in Aqueous Salt Solutions: The Terahertz Vibrational Signatures of Hydrated Ions

(2011) Stefan Funkner et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Approaching post-Hartree–Fock quality potential energy surfaces with simple pair-wise expressions: parameterising point-charge-based force fields for liquid water using the adaptive force matching method

(2011) Feng Wang et al.   MOLECULAR SIMULATION

Accounting for electronic polarization in non-polarizable force fields

(2011) Igor Leontyev et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Aqueous halide potentials from force matching of Car–Parrinello data

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

Symmetry-adapted perturbation theory of intermolecular forces

(2011) Krzysztof Szalewicz   Wiley Interdisciplinary Reviews-Computational Molecular Science

Hydration Properties of the Bromide Aqua Ion: the Interplay of First Principle and Classical Molecular Dynamics, and X-ray Absorption Spectroscopy

(2010) Paola D’Angelo et al.   INORGANIC CHEMISTRY

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

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

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

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

Measurement of Bromide Ion Affinities for the Air/Water and Dodecanol/Water Interfaces at Molar Concentrations by UV Second Harmonic Generation Spectroscopy

(2010) Robert M. Onorato et al.   Journal of Physical Chemistry C

On the phase diagram of water with density functional theory potentials: The melting temperature of ice Ih with the Perdew–Burke–Ernzerhof and Becke–Lee–Yang–Parr functionals

(2009) Soohaeng Yoo et al.   JOURNAL OF CHEMICAL PHYSICS

Rational design of ion force fields based on thermodynamic solvation properties

(2009) Dominik Horinek et al.   JOURNAL OF CHEMICAL PHYSICS

Relation between Surface Tension and Ion Adsorption at the Air−Water Interface: A Molecular Dynamics Simulation Study

(2009) Raffaella D’Auria et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

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

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

Consistency of Ion Adsorption and Excess Surface Tension in Molecular Dynamics Simulations of Aqueous Salt Solutions

(2008) Daniel J. V. A. dos Santos et al.   Journal of Physical Chemistry C

Nuclear Quantum Effects in Water

(2008) Joseph A. Morrone et al.   PHYSICAL REVIEW LETTERS

Ions at Aqueous Interfaces: From Water Surface to Hydrated Proteins

(2007) Pavel Jungwirth et al.   Annual Review of Physical Chemistry