Zobrazeno 1 - 10
of 26
pro vyhledávání: '"Vijayanand Kalamse"'
Publikováno v:
International Journal of Hydrogen Energy. 45:32157-32167
The hydrogen storage capacity of functionalized Tetrahedral Silsesquioxane (H4Si4O6) cages is obtained using density functional theory (M062X) and second order Moller-Plesset (MP2) method with 6-311++G∗∗ basis set. We labelled Tetrahedral Silsesq
Publikováno v:
Journal of Environmental Chemical Engineering. 10:108367
Publikováno v:
Computational and Theoretical Chemistry. 1212:113699
Publikováno v:
Computational and Theoretical Chemistry. 1204:113391
The adsorption of alkali and alkaline earth ions onto the exterior surface of inorganic nanocages X12Y12 (X = B, Al, Ga and Y = N, P, As) was investigated by using the density functional theory (DFT). All of the configurations, including the pristine
Autor:
Priyanka Tavhare, Vijayanand Kalamse, Elby Titus, Rahul Krishna, Amol Deshmukh, Ajay Chaudhari
Publikováno v:
International Journal of Hydrogen Energy. 42:23716-23722
Interaction of molecular hydrogen with Li and Ti doped boron substituted naphthalene viz. C 6 B 4 H 8 Ti 2 and C 6 B 4 H 8 Li 2 has been studied using density functional theory (DFT) method. The C 6 B 4 H 8 Li 2 complex can interact with maximum of f
Publikováno v:
International Journal of Hydrogen Energy. 41:11730-11735
Hydrogen storage capacity of Ce-ethylene complex is studied at MP2/SDD level. We have suggested suitable temperature and pressure range over which H 2 adsorption on this complex is energetically favorable. The kinetic stability of H 2 adsorbed comple
Publikováno v:
Acta Physica Polonica A. 129:1257-1262
Publikováno v:
RSC Advances. 6:47033-47042
The effect of boron substitution on hydrogen storage capacity of transition metal (TM) doped benzene is studied using density functional theory and the second order Moller–Plesset method with aug-cc-pVDZ basis set. Out of the six carbon atoms in a
Publikováno v:
RSC Advances. 5:99207-99216
We report hydrogen uptake capacity of early transition metal (TM) atom (Sc, Ti and V) decorated closoborate (B6H6) using density functional theory and second order Moller–Plesset method. Maximum of four hydrogen molecules can be adsorbed on B6H6Sc,
Publikováno v:
Structural Chemistry. 26:823-829
Comparative study of H2 interaction with Na-acetylene(C2H2Na), K-acetylene(C2H2K), Li-acetylene(C2H2Li), and Ti-acetylene(C2H2Ti) complexes has been carried out using second-order Moller–Plesset method with 6-311 ++G** basis set. The C2H2Na, C2H2K,