Related references
Note: Only part of the references are listed.Local molecular environment drives speciation and reactivity of ion complexes in concentrated salt solution
Nikhil Rampal et al.
JOURNAL OF MOLECULAR LIQUIDS (2021)
In Silico Seawater
Ivan M. Zeron et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)
Resolving the Equal Number Density Puzzle: Molecular Picture from Simulations of LiCl(aq) and NaCl(aq)
Man Thi Hong Nguyen et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2021)
On the transferability of ion parameters to the TIP4P/2005 water model using molecular dynamics simulations
Max F. Dopke et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Zeta Potential Determination from Molecular Simulations
Denys Biriukov et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2020)
Scaled charges at work: Salting out and interfacial tension of methane with electrolyte solutions from computer simulations
S. Blazquez et al.
FLUID PHASE EQUILIBRIA (2020)
A practical guide to biologically relevant molecular simulations with charge scaling for electronic polarization
E. Duboue-Dijon et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Molecular modeling of aqueous electrolytes at interfaces: Effects of long-range dispersion forces and of ionic charge rescaling
Guillaume Le Breton et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Electronic continuum correction without scaled charges
Milan Predota et al.
JOURNAL OF MOLECULAR LIQUIDS (2020)
Quantifying the Strength of a Salt Bridge by Neutron Scattering and Molecular Dynamics
Philip E. Mason et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)
Dynamic properties of aqueous electrolyte solutions from non-polarisable, polarisable, and scaled-charge models
Shuwen Yue et al.
MOLECULAR PHYSICS (2019)
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
I. M. Zeron et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Cation Hydration and Ion Pairing in Aqueous Solutions of MgCl2 and CaCl2
Sergej Friesen et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2019)
Hydration and Ion Pairing in Aqueous Mg2+ and Zn2+ Solutions: Force-Field Description Aided by Neutron Scattering Experiments and Ab Initio Molecular Dynamics Simulations
Elise Duboue-Dijon et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2018)
Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering
Tomas Martinek et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Does an electronic continuum correction improve effective short-range ion-ion interactions in aqueous solution?
Ellen E. Bruce et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Decoding Oxyanion Aqueous Solvation Structure: A Potassium Nitrate Example at Saturation
Hsiu-Wen Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2018)
Force field parametrization of hydrogenoxalate and oxalate anions with scaled charges
Ondrej Kroutil et al.
JOURNAL OF MOLECULAR MODELING (2017)
Beyond the Hofmeister Series: Ion-Specific Effects on Proteins and Their Biological Functions
Halil I. Okur et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2017)
Accounting for Electronic Polarization Effects in Aqueous Sodium Chloride via Molecular Dynamics Aided by Neutron Scattering
Miriam Kohagen et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2016)
Local Aqueous Solvation Structure Around Ca2+ During Ca2+•••Cl- Pair Formation
Marcel D. Baer et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2016)
Exploring Ion-Ion Interactions in Aqueous Solutions by a Combination of Molecular Dynamics and Neutron Scattering
Miriam Kohagen et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)
Pre-nucleation clusters as solute precursors in crystallisation
Denis Gebauer et al.
CHEMICAL SOCIETY REVIEWS (2014)
A scaled-ionic-charge simulation model that reproduces enhanced and suppressed water diffusion in aqueous salt solutions
Z. R. Kann et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Accurate Description of Calcium Solvation in Concentrated Aqueous Solutions
Miriam Kohagen et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2014)
Hydration of the chloride ion in concentrated aqueous solutions using neutron scattering and molecular dynamics
Eva Pluharova et al.
MOLECULAR PHYSICS (2014)
Force fields for divalent cations based on single-ion and ion-pair properties
Shavkat Mamatkulov et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Ion-pairing in aqueous CaCl2 and RbBr solutions: Simultaneous structural refinement of XAFS and XRD data
Van-Thai Pham et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Ion Pairing in Aqueous Lithium Salt Solutions with Monovalent and Divalent Counter-Anions
Eva Pluharova et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2013)
Aqueous Guanidinium-Carbonate Interactions by Molecular Dynamics and Neutron Scattering: Relevance to Ion-Protein Interactions
Mario Vazdar et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2013)
A Set of Molecular Models for Alkaline-Earth Cations in Aqueous Solution
Stephan Deublein et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2012)
Ions at Hydrophobic Aqueous Interfaces: Molecular Dynamics with Effective Polarization
Mario Vazdar et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)
Solvation and ion-pairing properties of the aqueous sulfate anion: explicit versus effective electronic polarization
Luis Pegado et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Accounting for electronic polarization in non-polarizable force fields
Igor Leontyev et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Simulating water with rigid non-polarizable models: a general perspective
Carlos Vega et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Electronic Continuum Model for Molecular Dynamics Simulations of Biological Molecules
I. V. Leontyev et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
g_wham-A Free Weighted Histogram Analysis Implementation Including Robust Error and Autocorrelation Estimates
Jochen S. Hub et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Simulation of Osmotic Pressure in Concentrated Aqueous Salt Solutions
Yun Luo et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)
Electronic continuum model for molecular dynamics simulations
I. V. Leontyev et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Calcium carbonate formation and dissolution
John W. Morse et al.
CHEMICAL REVIEWS (2007)
Canonical sampling through velocity rescaling
Giovanni Bussi et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
A general purpose model for the condensed phases of water: TIP4P/2005
JLF Abascal et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Understanding the effects of concentration on the solvation structure of Ca2+ in aqueous solutions.: II:: Insights into longer range order from neutron diffraction isotope substitution
YS Badyal et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
System-size dependence of diffusion coefficients and viscosities from molecular dynamics simulations with periodic boundary conditions
IC Yeh et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
A new table of the thermodynamic quantities of ionic hydration: values and some applications (enthalpy-entropy compensation and Born radii)
R Schmid et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2000)