Zobrazeno 1 - 10
of 27
pro vyhledávání: '"Yves A. Mantz"'
Autor:
Yves A. Mantz, Yueh-Lin Lee
Publikováno v:
The Journal of Physical Chemistry C. 127:9814-9822
Autor:
Yves A. Mantz
Publikováno v:
The Journal of Physical Chemistry C. 120:7522-7531
Lanthanum zirconate (La2Zr2O7, LZ)-based compounds are of interest for their catalytic activity. Accordingly, the low index (001) and (011) surfaces of LZ are studied at the level of density-functional theory, representing the first theoretical attem
Autor:
Yves A. Mantz
Publikováno v:
Surface Science. 695:121500
The surface energies of cubic LaMnO3 (001), (011), and (111) surfaces are computed as a function of surface model thickness using both asymmetric and symmetric surface models. A new procedure is used to avoid the divergence of the surface energy with
Autor:
Yuhua Duan, Yves A. Mantz
Publikováno v:
Surface Science. 689:121235
To explain the ability of lanthanum zirconate (La2Zr2O7, LZ) and various doped forms of LZ to function as catalysts, an understanding of LZ surface structures is needed. Accordingly, certain LZ surfaces that are expected to be prevalent in prepared s
Autor:
Yves A. Mantz, Randall S. Gemmen
Publikováno v:
The Journal of Physical Chemistry C. 114:8014-8025
In various materials applications of zirconia, protonated forms of monoclinic zirconia may be formed, motivating their study within the framework of density-functional theory. Using the HCTH/120 exchange-correlation functional, the equations of state
Publikováno v:
The Journal of Physical Chemistry B. 113:12521-12529
The cis-trans isomerization of N-methylacetamide (NMA), a model peptidic fragment, is studied theoretically in vacuo and in explicit water solvent at 300 K using the metadynamics technique. The computed cis-trans free energy difference is very simila
Publikováno v:
The Journal of Physical Chemistry A. 111:105-112
The incomplete cancellation of the electron self-interaction can be a serious shortcoming of density-functional theory especially when treating odd-electron systems. In this work, several popular and potentially viable correction schemes are applied
Publikováno v:
Chemical Physics Letters. 405:294-299
Structural correlations in liquid water are systematically examined using increasingly realistic theoretical models, including empirical rigid, empirical polarizable, empirical flexible with classical and quantum nuclei, and ab initio with classical
Autor:
Ronald L. Musselman, George G. Stanley, Frank R. Fronczek, Terry J. Delord, Jeffrey B. Cornelius, Annegret S. Zizza, Petia G. Gueorguieva, Yves A. Mantz, Steven F. Watkins
Publikováno v:
Inorganic Chemistry. 42:7026-7036
Crystal structures of three Ni(CN)42- salts all with eclipsed ligands and varying axial stacking arrangements are presented. The absorption spectra of all three salts show a slight red shift in the x,y-polarizations and a large red shift in their z-p
Publikováno v:
The Journal of Physical Chemistry A. 106:6972-6981
Using density-functional-plane-wave-based and localized-orbital computational methods, we systematically examine the binding of molecular HCl at a variety of surface sites on crystalline nitric acid trihydrate (NAT), a step preceding the chlorine act