Buscar
Mostrando ítems 1-10 de 1081
Ab Initio Spin-Polarized calculations of Fluorine Trimers on Graphene
(Springer/Plenum Publishers, 2015-04)
We studied the magnetic states of fluorine trimers on graphene by using spin-polarized density functional calculations. We considered the absorption of fluorine atoms on one side of the graphene sheet (cis-clusters). Several ...
Performance of modified Lennard-Jones potential to seed ab initio calculations of small cadmium clusters
(2013)
Weakly bonded Cadmium clusters have, even for small number of atoms, many isomers that are stable structures. Before any attempt to use ab initio calculations on these clusters, a limited set of good possible stable isomers ...
Ab initio study and NMR analysis of the complexion of citric acid with ion lithium
(Elsevier B.V., 1999-12-15)
Quantum mechanics calculations at the ab initio HF/3-21G* level were carried out with Nuclear Magnetic Resonance (NMR) measurements to characterize citric acid and lithium interactions. The results indicate the formation ...
Estudo ab-initio da a-alanina em meio aquoso
(Sociedade Brasileira de Química, 1999-07-01)
Ab initio Hartree-Fock (HF), Density Functional (B3LYP) and electron correlation (MP2) methods have been used to caracterize the aqueous medium intramolecular hydrogen bond in a-alanine. The 6-31G* and 6-31++G** were taken ...
Ab initio study and NMR analysis of the complexion of citric acid with ion lithium
(Elsevier B.V., 1999-12-15)
Quantum mechanics calculations at the ab initio HF/3-21G* level were carried out with Nuclear Magnetic Resonance (NMR) measurements to characterize citric acid and lithium interactions. The results indicate the formation ...