Computational methodology for solubility prediction: Application to sparingly soluble organic/inorganic materials

Computational methodology for solubility prediction: Application to the sparingly soluble solutes

(2017) Lunna Li et al.   JOURNAL OF CHEMICAL PHYSICS

Developing a Predictive Form of MOSCED for Nonelectrolyte Solids Using Molecular Simulation: Application to Acetanilide, Acetaminophen, and Phenacetin

(2016) Ryan T. Ley et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Solubility of NaCl in water and its melting point by molecular dynamics in the slab geometry and a new BK3-compatible force field

(2016) Jiří Kolafa   JOURNAL OF CHEMICAL PHYSICS

Consensus on the solubility of NaCl in water from computer simulations using the chemical potential route

(2016) A. L. Benavides et al.   JOURNAL OF CHEMICAL PHYSICS

On the calculation of solubilities via direct coexistence simulations: Investigation of NaCl aqueous solutions and Lennard-Jones binary mixtures

(2016) J. R. Espinosa et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2016) Ivo Nezbeda et al.   MOLECULAR PHYSICS

Free-energy calculations using classical molecular simulation: application to the determination of the melting point and chemical potential of a flexible RDX model

(2016) Michael S. Sellers et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The crucial effect of early-stage gelation on the mechanical properties of cement hydrates

(2016) Katerina Ioannidou et al.   Nature Communications

Mean ionic activity coefficients in aqueous NaCl solutions from molecular dynamics simulations

(2015) Zoltan Mester et al.   JOURNAL OF CHEMICAL PHYSICS

Temperature-dependent solubilities and mean ionic activity coefficients of alkali halides in water from molecular dynamics simulations

(2015) Zoltan Mester et al.   JOURNAL OF CHEMICAL PHYSICS

Predicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol mixtures via molecular simulation

(2015) Andrew S. Paluch et al.   JOURNAL OF CHEMICAL PHYSICS

Chemical Potentials, Activity Coefficients, and Solubility in Aqueous NaCl Solutions: Prediction by Polarizable Force Fields

(2015) Filip Moučka et al.   Journal of Chemical Theory and Computation

Direct Coexistence Methods to Determine the Solubility of Salts in Water from Numerical Simulations. Test Case NaCl

(2015) Héctor M. Manzanilla-Granados et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Thermodynamically Consistent Force Field for Molecular Dynamics Simulations of Alkaline-Earth Carbonates and Their Aqueous Speciation

(2015) Paolo Raiteri et al.   Journal of Physical Chemistry C

Determination of partial molar volumes from free energy perturbation theory

(2015) Jonah Z. Vilseck et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Predicting the Solubility of Solid Phenanthrene: A Combined Molecular Simulation and Group Contribution Approach

(2013) Andrew S. Paluch et al.   AICHE JOURNAL

Free energy calculations for molecular solids using GROMACS

(2013) J. L. Aragones et al.   JOURNAL OF CHEMICAL PHYSICS

Structural and vibrational properties of phenanthrene under pressure

(2013) Qiao-Wei Huang et al.   JOURNAL OF CHEMICAL PHYSICS

Solubility of NaCl in water by molecular simulation revisited

(2012) J. L. Aragones et al.   JOURNAL OF CHEMICAL PHYSICS

Note: Free energy calculations for atomic solids through the Einstein crystal/molecule methodology using GROMACS and LAMMPS

(2012) J. L. Aragones et al.   JOURNAL OF CHEMICAL PHYSICS

First-Principles Calculation of the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules

(2012) David S. Palmer et al.   Journal of Chemical Theory and Computation

The Structure, Thermodynamics, and Solubility of Organic Crystals from Simulation with a Polarizable Force Field

(2012) Michael J. Schnieders et al.   Journal of Chemical Theory and Computation

Partial atomic charges and their impact on the free energy of solvation

(2012) Joakim P. M. Jämbeck et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

IUPAC-NIST Solubility Data Series. 95. Alkaline Earth Carbonates in Aqueous Systems. Part 2. Ca

(2012) Jan Vanderdeelen   JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA

Molecular Simulation of Aqueous Electrolyte Solubility. 3. Alkali-Halide Salts and Their Mixtures in Water and in Hydrochloric Acid

(2012) Filip Moučka et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular dynamics simulation of the dielectric constant of water: The effect of bond flexibility

(2011) Gabriele Raabe et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Simulation of Aqueous Electrolyte Solubility. 2. Osmotic Ensemble Monte Carlo Methodology for Free Energy and Solubility Calculations and Application to NaCl

(2011) Filip Moučka et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Stable prenucleation mineral clusters are liquid-like ionic polymers

(2011) Raffaella Demichelis et al.   Nature Communications

A method for computing the solubility limit of solids: Application to sodium chloride in water and alcohols

(2010) Andrew S. Paluch et al.   JOURNAL OF CHEMICAL PHYSICS

Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field

(2010) Devleena Shivakumar et al.   Journal of Chemical Theory and Computation

The SAMPL2 blind prediction challenge: introduction and overview

(2010) Matthew T. Geballe et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Derivation of an Accurate Force-Field for Simulating the Growth of Calcium Carbonate from Aqueous Solution: A New Model for the Calcite−Water Interface

(2010) Paolo Raiteri et al.   Journal of Physical Chemistry C

Water Is the Key to Nonclassical Nucleation of Amorphous Calcium Carbonate

(2010) Paolo Raiteri et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Standard Partial Molar Volumes of Ions in Solution. Part 4. Ionic Volumes in Water at 0−100 °C

(2009) Yizhak Marcus   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

Molecular Dynamics Simulations of Solvation and Kink Site Formation at the {001} Barite−Water Interface

(2008) Andrew G. Stack   Journal of Physical Chemistry C

Determination of phase diagrams via computer simulation: methodology and applications to water, electrolytes and proteins

(2008) C Vega et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

An Improved Multistate Empirical Valence Bond Model for Aqueous Proton Solvation and Transport†

(2007) Yujie Wu et al.   JOURNAL OF PHYSICAL CHEMISTRY B