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year-1995

Publications during 1995

Article Reference Ab initio calculation of the sound velocity of dense hydrogen: implications for models of Jupiter
First-principles molecular dynamics simulations were used to calculate the sound velocity of dense hydrogen, and the results were compared with extrapolations of experimental data that currently conflict with either astrophysical models or data obtained from recent global oscillation measurements of Jupiter. Excellent agreement with the extrapolated experimental data was obtained. These results strongly support the notion that the existing models for the jovian interior need to be revised.
Article Reference Ab initio molecular dynamics of H2O adsorbed on solid MgO
 
Article Reference Ab Initio Molecular Dynamics Simulation of the Solvation and Transport of H3O+ and OH- Ions in Water
 
Article Reference Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water
 
Article Reference C61H2 in Molecular and Solid Phases: Density-Functional Approach to Structural and Electronic Properties
 
Article Reference Carboplatin versus cisplatin: density functional approach to their molecular properties
Carboplatin is a platinum-based drug in common clinical use. Here we present the first ab initio calculation of its molecular properties, namely structural, electronic and vibrational. Comparison of the calculated molecular structure with experimental data taken in the solid phase shows quite good agreement. Comparison of our results on its parent complex, cisplatin, is particularly instructive. Unlike the chlorine ligands in cisplatin, the substituting dicarboxylate strongly participates in the chemically active orbitals.
Article Reference Density functional study of small aqueous Be2+ clusters
We investigate the structural, vibrational, and energetic properties of [Be(H20)n]2+ clusters with n = 1, 2, 3, 4, and 6 water molecules, relevant to Be2+ hydration. The Becke exchange gradient-corrected local density approximation is used in the framework of a pseudopotential representation of the core electrons and a plane wave expansion for the valence orbitals. The calculations were performed without imposing periodic boundary conditions. Good agreement with Hartree-Fock-based results is observed. We compare these data to results obtained by imposing periodic boundary conditions and find that the latter have only a minor influence on the results. The stability of the clusters at finite temperature was approached using ab initio molecular dynamics techniques. We find that the n = 6 cluster dissociates into a stable [Be(H2O)4]2+ complex with attached water molecules in the second hydration shell. The Car-Parrinello methodology used in the study can be applied without modification and with the same accuracy to study Be2+ in liquid water.
Article Reference First Principles Investigation of Quinizarin Chemisorbed on .alpha.-Al2O3
 
Article Reference First-principle-constant pressure molecular dynamics
We present a new method for first-principles numerical simulation of solid-solid phase transformation. The method is applied to the study of pressure induced transformations in silicon and carbon.
Article Reference Integrating the Car-Parrinello equations. III. Techniques for ultrasoft pseudopotentials
 
Article Reference Structural quantum effects and three-centre two-electron bonding in CH+5
 
Article Reference Structure and bonding in cisplatin and other Pt(II) complexes
We present a theoretical investigation of the structural and electronic properties of cisplatin, transplatin and water-substituted cisplatin complexes, based on the density-functional theory in the gradient-corrected local density approximation and within the pseudopotential scheme. Vibrational properties for cisplatin and transplatin are also calculated. Our results are in very good agreement with available structural and spectroscopic data. New information is obtained about the intramolecular bonding in the water-substituted cisplatin species, which are believed to be fundamental intermediates in the interaction between cisplatin and DNA.
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