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Your search keyword '"Mundy, C. J"' showing total 9 results
Start Over Author "Mundy, C. J" Topic 540 chemistry
9 results on '"Mundy, C. J"'

6. Isobaric-isothermal Monte Carlo simulations from first principles: Application to liquid water at ambient conditions

Author

McGrath, M J, Siepmann, J I, Kuo, I F W, Mundy, C J, VandeVondele, J, Hutter, J, Mohamed, F, Krack, M, University of Zurich, and Siepmann, J I

Subjects
10120 Department of Chemistry, Atomic and Molecular Physics, 540 Chemistry, 3107 Atomic and Molecular Physics, and Optics, Physical and Theoretical Chemistry, and Optics, 1606 Physical and Theoretical Chemistry
Published
2005

7. Hydrophobic hydration from Car-Parrinello simulations

Author

Kirchner, B, Hutter, J, Kuo, I F W, Mundy, C J, University of Zurich, and Kirchner, B

Subjects
10120 Department of Chemistry, 3104 Condensed Matter Physics, 540 Chemistry, 3109 Statistical and Nonlinear Physics, Statistical and Nonlinear Physics, Condensed Matter Physics
Published
2004

9. Semiempirical Self-Consistent Polarization Description of Bulk Water, the Liquid−Vapor Interface, and Cubic Ice

Author

Jürg Hutter, Christopher J. Mundy, Teodoro Laino, Garold Murdachaew, Gregory K. Schenter, University of Zurich, and Mundy, C J

Subjects
10120 Department of Chemistry, Self-diffusion, Properties of water, Chemistry, Ice, Enthalpy, Evaporation, Water, Thermodynamics, Hydrogen Bonding, Electronic structure, Enthalpy of vaporization, Diatomic molecule, Dipole, chemistry.chemical_compound, Quantum mechanics, 540 Chemistry, Volatilization, Physical and Theoretical Chemistry, 1606 Physical and Theoretical Chemistry
Abstract

We have applied an efficient electronic structure approach, the semiempirical self-consistent polarization neglect of diatomic differential overlap (SCP-NDDO) method, previously parametrized to reproduce properties of water clusters by Chang, Schenter, and Garrett [ J. Chem. Phys. 2008 , 128 , 164111 ] and now implemented in the CP2K package, to model ambient liquid water at 300 K (both the bulk and the liquid-vapor interface) and cubic ice at 15 and 250 K. The SCP-NDDO potential retains its transferability and good performance across the full range of conditions encountered in the clusters and the bulk phases of water. In particular, we obtain good results for the density, radial distribution functions, enthalpy of vaporization, self-diffusion coefficient, molecular dipole moment distribution, and hydrogen bond populations, in comparison to experimental measurements.

Published
2011

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