Where Lennard-Jones Potentials Fail: Iterative Optimization of Ion–Water Pair Potentials Based on Ab Initio Molecular Dynamics Data

Transferable Ion Force Fields in Water from a Simultaneous Optimization of Ion Solvation and Ion–Ion Interaction

(2021) Philip Loche et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Lennard-Jones Parameters Determined to Reproduce the Solubility of NaCl and KCl in SPC/E, TIP3P, and TIP4P/2005 Water

(2020) Takuma Yagasaki et al.   Journal of Chemical Theory and Computation

Is Charge Scaling Really Mandatory when Developing Fixed-Charge Atomistic Force Fields for Deep Eutectic Solvents?

(2020) A. Chaumont et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electronic continuum correction without scaled charges

(2020) Milan Předota et al.   JOURNAL OF MOLECULAR LIQUIDS

A force field of Li+, Na+, K+, Mg2+, Ca2+, Cl−, and SO42− in aqueous solution based on the TIP4P/2005 water model and scaled charges for the ions

(2019) I. M. Zeron et al.   JOURNAL OF CHEMICAL PHYSICS

Effects of ion–water Lennard-Jones potentials on the hydration dynamics around a monovalent atomic ion in molecular dynamics simulations

(2019) Kota Kasahara et al.   MOLECULAR SIMULATION

Overbinding and Qualitative and Quantitative Changes Caused by Simple Na+ and K+ Ions in Polyelectrolyte Simulations: Comparison of Force Fields with and without NBFIX and ECC Corrections

(2019) D. A. Tolmachev et al.   Journal of Chemical Theory and Computation

Ion hydration and ion pairing as probed by THz spectroscopy

(2018) Martina Havenith-Newen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Recent progress in the molecular simulation of thermodynamic properties of aqueous electrolyte solutions

(2018) William R. Smith et al.   FLUID PHASE EQUILIBRIA

Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering

(2018) Tomas Martinek et al.   JOURNAL OF CHEMICAL PHYSICS

Does an electronic continuum correction improve effective short-range ion-ion interactions in aqueous solution?

(2018) Ellen E. Bruce et al.   JOURNAL OF CHEMICAL PHYSICS

Phase-Transferable Force Field for Alkali Halides

(2018) Marie-Madeleine Walz et al.   Journal of Chemical Theory and Computation

Development of Lennard-Jones and Buckingham Potentials for Lanthanoid Ions in Water

(2017) Valentina Migliorati et al.   INORGANIC CHEMISTRY

Sodium Chloride, NaCl/ϵ: New Force Field

(2016) Raúl Fuentes-Azcatl et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Recent progress in molecular simulation of aqueous electrolytes: force fields, chemical potentials and solubility

(2016) Ivo Nezbeda et al.   MOLECULAR PHYSICS

Accounting for Electronic Polarization Effects in Aqueous Sodium Chloride via Molecular Dynamics Aided by Neutron Scattering

(2015) Miriam Kohagen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular dynamics simulations and thermodynamic modeling of NaCl–KCl–ZnCl2 ternary system

(2014) Venkateswara Rao Manga et al.   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

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

Derivation of coarse-grained potentials via multistate iterative Boltzmann inversion

(2014) Timothy C. Moore et al.   JOURNAL OF CHEMICAL PHYSICS

Computer Simulation Study of the Structure of LiCl Aqueous Solutions: Test of Non-Standard Mixing Rules in the Ion Interaction

(2014) Juan L. Aragones et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Anomalous water diffusion in salt solutions

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

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

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

Rational Design of Particle Mesh Ewald Compatible Lennard-Jones Parameters for +2 Metal Cations in Explicit Solvent

(2013) Pengfei Li et al.   Journal of Chemical Theory and Computation

Ionic force field optimization based on single-ion and ion-pair solvation properties: Going beyond standard mixing rules

(2012) Maria Fyta et al.   JOURNAL OF CHEMICAL PHYSICS

Self-Diffusion and Viscosity in Electrolyte Solutions

(2012) Jun Soo Kim et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Solvation and ion-pairing properties of the aqueous sulfate anion: explicit versus effective electronic polarization

(2012) Luís Pegado et al.   PHYSICAL CHEMISTRY 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

Ionic force field optimization based on single-ion and ion-pair solvation properties

(2010) Maria Fyta et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of Water Polarizability on the Properties of Solutions of Polyvalent Ions: Simulations of Aqueous Sodium Sulfate with Different Force Fields

(2010) Erik Wernersson et al.   Journal of Chemical Theory and Computation

Two-Phase Thermodynamic Model for Efficient and Accurate Absolute Entropy of Water from Molecular Dynamics Simulations

(2010) Shiang-Tai Lin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electronic continuum model for molecular dynamics simulations

(2009) I. V. Leontyev 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

Rattling in the Cage: Ions as Probes of Sub-picosecond Water Network Dynamics

(2009) Diedrich A. Schmidt et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Cation specific binding with protein surface charges

(2009) B. Hess et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA