Ab initio molecular dynamics calculations of ion hydration free energies.
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Interacting ions in biophysics: real is not idealComputing the 7Li NMR chemical shielding of hydrated Li+ using cluster calculations and time-averaged configurations from ab initio molecular dynamics simulations.Probing the thermodynamics of competitive ion binding using minimum energy structures.Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: an accurate correction scheme for electrostatic finite-size effectsHydration structures of U(III) and U(IV) ions from ab initio molecular dynamics simulations.Cluster-continuum quasichemical theory calculation of the lithium ion solvation in water, acetonitrile and dimethyl sulfoxide: an absolute single-ion solvation free energy scale.Real single ion solvation free energies with quantum mechanical simulation.Modeling the hydration of mono-atomic anions from the gas phase to the bulk phase: the case of the halide ions F-, Cl-, and Br-.Structure and dynamics of aqueous solutions from PBE-based first-principles molecular dynamics simulations.Length scales and interfacial potentials in ion hydration.Hydration structure of salt solutions from ab initio molecular dynamics.Vibrational spectroscopic studies and DFT calculations on NaCH3CO2(aq) and CH3COOH(aq).Computer simulations of alkali-acetate solutions: Accuracy of the forcefields in difference concentrations.Quasi-chemical theory of F-(aq): The "no split occupancies rule" revisited.Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions.Thermodynamics of chemical reactions with COSMO-RS: the extreme case of charge separation or recombination.Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions.Structural, electronic, and optical properties of metallo base pairs in duplex DNA: a theoretical insight.The Effect of Moisture on the Hydrolysis of Basic Salts.Boundary based on exchange symmetry theory for multilevel simulations. II. Multiple time scale approach.Comment on "Ab initio molecular dynamics calculation of ion hydration free energies" [J. Chem. Phys. 130, 204507 (2009)].Accurate ab initio energy gradients in chemical compound space.
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P2860
Ab initio molecular dynamics calculations of ion hydration free energies.
description
article científic
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article scientifique
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articolo scientifico
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artigo científico
@pt
bilimsel makale
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scientific article published on May 2009
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vedecký článok
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vetenskaplig artikel
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videnskabelig artikel
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vědecký článek
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name
Ab initio molecular dynamics calculations of ion hydration free energies.
@en
Ab initio molecular dynamics calculations of ion hydration free energies.
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type
label
Ab initio molecular dynamics calculations of ion hydration free energies.
@en
Ab initio molecular dynamics calculations of ion hydration free energies.
@nl
prefLabel
Ab initio molecular dynamics calculations of ion hydration free energies.
@en
Ab initio molecular dynamics calculations of ion hydration free energies.
@nl
P2860
P356
P1476
Ab initio molecular dynamics calculations of ion hydration free energies.
@en
P2093
Kevin Leung
Susan B Rempe
P2860
P304
P356
10.1063/1.3137054
P407
P577
2009-05-01T00:00:00Z