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Structure and bonding in WCn (n = 2–5) clusters
Stochastic explorations of the configurational spaces for WC n (n = 2–5) clusters lead to densely populated spin states at each molecularity. We found 8, 16, 42, and 68 well-defined minima for n = 2, 3, 4, 5, respectively, ...
Spin-Orbit Coupling Effects in AumPtn Clusters (m + n = 4)
A study of AumPtn(m + n = 4) clusters with and without spin–orbit (SO) coupling using scalar relativistic (SR) and two component methods with the ZORA Hamiltonian was carried out. We employed the PW91 functional in conjunction ...
Microsolvation of NO3 -: Structural exploration and bonding analysis
Exploration of the potential energy surfaces (PESs) of various microsolvated species associated with the microsolvation of the nitrate anion using density functional theory methods uncovers a rich and complex structural ...
Mechanistic Insights into Alkane Metathesis Catalyzed by Silica-Supported Tantalum Hydrides: A DFT Study
Alkane metathesis transforms small alkanes into their higher and lower homologues. The reaction is catalyzed by either supported d0 metal hydrides (M = Ta, W) or d0 alkyl alkylidene complexes (M = Ta, Mo, W, Re). For the ...
Adsorption of Nitrate and Bicarbonate on Fe-(Hydr)oxide
In this work, we used density functional theory calculations to study the resulting complexes of adsorption and of inner- and outer-sphere adsorption-like of bicarbonate and nitrate over Fe-(hydr)oxide surfaces using acidic, ...
Sin título
A stochastic exploration of the quantum conformational spaces in the microsolvation of divalent cations with explicit consideration of up to six solvent molecules [Mg (H 2 O) n )]2+, (n = 3, 4, 5, 6) at the B3LYP, MP2, ...