Ab initio and empirical model MD simulation studies of solvent effects on the properties of N-methylacetamide along a cis-trans isomerization pathway
- Yves A. Mantz
- Helene Gerard
- et al.
- 2006
- Journal of Physical Chemistry B
Publications
7 results for Yves A. Mantz
Structural correlations and motifs in liquid water at selected temperatures: Ab initio and empirical model predictions
- Yves A. Mantz
- Bin Chen
- et al.
- 2005
- Journal of Physical Chemistry B
Temperature-dependent water structure: Ab initio and empirical model predictions
- Yves A. Mantz
- Bin Chen
- et al.
- 2005
- Chemical Physics Letters
Isomerization of a Peptidic Fragment Studied Theoretically in Vacuum and in Explicit Water Solvent at Finite Temperature
- Yves A. Mantz
- Helene Gerard
- et al.
- 2004
- JACS
A Solid-State Spectral Effect in Eclipsed Tetracyanonickelates: X-ray Crystal Structure, Polarized Specular Reflectance Spectroscopy, and ZINDO Modeling of Sr[Ni(CN)4]·5H2O, Rb 2[Ni(CN)4]·H2O, and Na 2[Ni(CN)4]·3H2O
- Frank R. Fronczek
- Terry J. Delord
- et al.
- 2003
- Inorganic Chemistry
ZINDO calculations of the ground state and electronic transitions in the tetracyanonickelate ion, Ni(CN)42-
- Yves A. Mantz
- Ronald L. Musselman
- 2002
- Inorganic Chemistry
A theoretical study of the interaction of HCl with crystalline NAT
- Yves A. Mantz
- Franz M. Geiger
- et al.
- 2002
- Journal of Physical Chemistry A