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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 molecular dynamics description of proton transfer at water-tricalcium silicate interface
(2020-10-01)
For the first time, an ab initio molecular dynamics simulation was performed to describe the C3S/water interface. The simulation shows that oxides with favorable environment are protonated at first, creating very stable ...
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 ...
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 ...
Estudo ab initio do sistema molecular HCO de interesse atmosférico.
(Universidade Federal do Espírito SantoBRPrograma de Pós-Graduação em FísicaUFESMestrado em Física, 2018-02-08)