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Au13-nAgn clusters: a remarkably simple trend
(Royal Soc Chemistry, 2015)
The planar to three dimensional transition of Au13-nAgn clusters is investigated. To do so the low
lying energy configurations for all possible concentrations (n values) are evaluated. Many
thousands of possible conformations ...
Full-dimensional analytical ab initio potential energy surface of the ground state of HOI
(AMER INST PHYSICS, 2011)
Extensive ab initio calculations using a complete active space second-order perturbation theory wavefunction, including scalar and spin-orbit relativistic effects with a quadruple-zeta quality basis set were used to construct ...
In-medium full-folding optical model for nucleon-nucleus elastic scattering
(AMERICAN PHYSICAL SOC, 1995-07)
We develop an approach for incorporating both medium and off-shell effects in the calculation of full-folding nucleon-nucleus optical potentials for elastic scattering. The approach is based on a flexible scheme for ...
Surface deformations induced by ch3s adsorption on au(111) and cu(111): a dft study
(Revista Mexicana de Física, 2009)
Is the decrease of the total electron energy density a covalence indicator in hydrogen and halogen bonds?
(Springer, 2013-05)
In this work, halogen bonding (XB) and hydrogen bonding (HB) complexes were studied with the aim of analyzing the variation of the total electronic energy density H(rb) with the interaction strengthening. The calculations ...
Influence of lysine content and PH on the stability of alanine based copolypeptides
(John Wiley & Sons Inc, 2001-01)
To account for the relative contributions of lysine and alanine residues to the stability of α‐helices of copolymers of these two residues, conformational energy calculations were carried out for several hexadecapeptides ...
Methodological Issues in first-principle calculations of CH3NH3PbI3 perovskite surfaces: Quantum confinement and thermal motion
(Amer Chemical Soc, 2020)
Characterization and control of surfaces and interfaces are critical for photovoltaic and photocatalytic applications. In
this work, we propose CH3NH3PbI3 (MAPI) perovskite slab models whose energy levels, free of quantum ...
Theoretical study of strain-induced ordering in cubic InxGa1-xN epitaxial layers
(American Physical SocCollege PkEUA, 2004)
Collisions between a single gold atom and 13 atom gold clusters: an ab initio approach
(SPRINGER, 2011-01)
Collision processes between a single gold atom and a gold cluster are investigated by means of ab initio techniques. The targets we consider are minimum energy 13 gold atom clusters. The kinetic energy of the projectile ...
A statistical analysis of loss factor to determine the energy losses
(2008-12-01)
Given that the total amount of losses in a distribution system is known, with a reliable methodology for the technical loss calculation, the non-technical losses can be obtained by subtraction. A usual method of calculation ...