Hydration structure of salt solutions from ab initio molecular dynamics.
about
Pairwise-additive force fields for selected aqueous monovalent ions from adaptive force matching.Pore waters regulate ion permeation in a calcium release-activated calcium channel.QM/MM calculations with deMon2k.Revisiting the hydration structure of aqueous Na.Ab initio molecular dynamics study of an aqueous NaCl solution under an electric field.Effective pore size and radius of capture for K(+) ions in K-channels.Pore size matters for potassium channel conductance.Solvation shell resolved THz spectra of simple aqua ions - distinct distance- and frequency-dependent contributions of solvation shells.Ionic diffusion and proton transfer in aqueous solutions of alkali metal salts.Properties of aqueous nitrate and nitrite from x-ray absorption spectroscopy.Ab initio molecular dynamics study of Se(iv) species in aqueous environment.Communication: electronic structure of the solvated chloride anion from first principles molecular dynamics.Role of van der Waals corrections in first principles simulations of alkali metal ions in aqueous solutions.Vibrational spectroscopic studies and DFT calculations on NaCH3CO2(aq) and CH3COOH(aq).Force Field Parametrization of Metal Ions from Statistical Learning Techniques.Energetics and diffusion of liquid water and hydrated ions through nanopores in graphene: ab initio molecular dynamics simulation.Coulometry and Calorimetry of Electric Double Layer Formation in Porous Electrodes.Time-dependent vibrational spectral analysis of first principles trajectory of methylamine with wavelet transform.Ion aggregation in high salt solutions. II. Spectral graph analysis of water hydrogen-bonding network and ion aggregate structures.Hydration of potassium iodide dimer studied by photoelectron spectroscopy and ab initio calculations.Boundary based on exchange symmetry theory for multilevel simulations. II. Multiple time scale approach.Three-body expansion of the fragment molecular orbital method combined with density-functional tight-binding.Ultrafast phosphate hydration dynamics in bulk H2O.
P2860
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P2860
Hydration structure of salt solutions from ab initio molecular dynamics.
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name
Hydration structure of salt solutions from ab initio molecular dynamics.
@en
Hydration structure of salt solutions from ab initio molecular dynamics.
@nl
type
label
Hydration structure of salt solutions from ab initio molecular dynamics.
@en
Hydration structure of salt solutions from ab initio molecular dynamics.
@nl
prefLabel
Hydration structure of salt solutions from ab initio molecular dynamics.
@en
Hydration structure of salt solutions from ab initio molecular dynamics.
@nl
P2093
P2860
P356
P1476
Hydration structure of salt solutions from ab initio molecular dynamics.
@en
P2093
Arindam Bankura
Michael L Klein
Vincenzo Carnevale
P2860
P304
P356
10.1063/1.4772761
P407
P577
2013-01-01T00:00:00Z