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Artículo
Preferential solvation of Ca2+ in aqueous solutions containing ammonia: A molecular dynamics study
(American Institute of Physics, 2002)
Molecular dynamics simulations by means of the effective interaction potentials were used to study Ca2+ aqueous solutions containing different proportions of ammonia. Structural tendencies were provided by the use of these ...
Artículo
A general purpose acetonitrile interaction potential to describe its liquid, solid and gas phases
(Elsevier, 2020)
A flexible and polarizable force field to describe acetonitrile in its three states of matter has been developed on the basis of an ab initio potential energy surface at the MP2 level. The acetonitrile molecule is represented ...
Artículo
Molecular-dynamics-based investigation of scattering path contributions to the EXAFS spectrum: The Cr3¿ aqueous solution case
(American Physical Society, 2001)
Extended x-ray absorption fine structure spectra were computed based on molecular-dynamics (MD) struc- tural data of a [ Cr(H2O)6 ]3+ aqueous solution using nonempirical cation-water potentials. An excellent re- production ...
Artículo
Identifying Coordination Geometries of Metal Aquaions in Water: Application to the Case of Lanthanoid and Actinoid Hydrates
(American Chemical Society, 2016)
The angular distribution function (ADF) associated with the oxygen-metal ion-oxygen angle (OMO) of several trivalent lanthanoid and actinoid aquaions has been used to identify the most probable coordination geometry of ...