| 1 |
Ensemble of Transition State Structures for the Cis-Trans Isomerization of N-Methylacetamide
Mantz YA, Branduardi D, Bussi G, Parrinello M
Journal of Physical Chemistry B, 113(37), 12521, 2009 |
| 2 |
Charge localization in stacked radical cation DNA base pairs and the benzene dimer studied by self-interaction corrected density-functional theory
Mantz YA, Gervasio FL, Laino T, Parrinello M
Journal of Physical Chemistry A, 111(1), 105, 2007 |
| 3 |
Structural correlations and motifs in liquid water at selected temperatures: Ab initio and empirical model predictions
Mantz YA, Chen B, Martyna GJ
Journal of Physical Chemistry B, 110(8), 3540, 2006 |
| 4 |
Ab initio and empirical model MD simulation studies of solvent effects on the properties of N-methylacetamide along a cis-trans isomerization pathway
Mantz YA, Gerard H, Iftimie R, Martyna GJ
Journal of Physical Chemistry B, 110(27), 13523, 2006 |
| 5 |
Temperature-dependent water structure: Ab initio and empirical model predictions
Mantz YA, Chen B, Martyna GJ
Chemical Physics Letters, 405(4-6), 294, 2005 |
| 6 |
Lsomerization of a peptidic fragment studied theoretically in vacuum and in explicit water solvent at finite temperature
Mantz YA, Gerard H, Iftimie R, Martyna GJ
Journal of the American Chemical Society, 126(13), 4080, 2004 |
| 7 |
A solid-state spectral effect in eclipsed tetracyanonickelates: X-ray crystal structure, polarized specular reflectance spectroscopy, and ZINDO modeling of Sr[Ni(CN)(4)]center dot 5H(2)O, Rb-2[Ni(CN)(4)]center dot H2O, and Na-2[Ni(CN)(4)]center dot 3H(2)O
Fronczek FR, Delord TJ, Watkins SF, Gueorguieva P, Stanley GG, Zizza AS, Cornelius JB, Mantz YA, Musselman RL
Inorganic Chemistry, 42(22), 7026, 2003 |
| 8 |
ZINDO calculations of the ground state and electronic transitions in the tetracyanonickelate ion, Ni(CN)(4)(2-)
Mantz YA, Musselman RL
Inorganic Chemistry, 41(22), 5770, 2002 |
| 9 |
A theoretical study of the interaction of HCl with crystalline NAT
Mantz YA, Geiger FM, Molina LT, Molina MJ, Trout BL
Journal of Physical Chemistry A, 106(30), 6972, 2002 |
| 10 |
The interaction of HCl with the (0001) face of hexagonal ice studied theoretically via Car-Parrinello molecular dynamics
Mantz YA, Geiger FM, Molina LT, Molina MJ, Trout BL
Chemical Physics Letters, 348(3-4), 285, 2001 |
