3 results for “molecular orbital”

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Research ArticleOpen accessIn the keywordsConformational Analysis of Trans-3, 6-Dibutanal-1, 2, 4, 5-TetroxaneEduardo A. Castro, Mariela I. Profeta, Jorge M. Romero et al.We report the results of theoretical semiempirical AM1 and PM3 molecular orbital methods on the conformational analysis of the title compound. The relative stability of different isomers and conformers are discussed on the basis of well defined electronic and steric effects, which are rather helpful in order to understand the relative stabilities. …American Journal of Biochemistry and Biotechnology, Vol. 1, Issue 1 · 31 Mar 2005 · 6,695 accessesView PDF Cite

Research ArticleOpen accessIn the abstractPresents Some Aspects Related to the Atom and Atomic Electrons, Necessary in Understanding Chemical Bonds and NanotechnologiesFlorian Ion Tiberiu PetrescuThe paper presents briefly some aspects regarding the atom and its electrons, these being absolutely necessary for understanding the molecular bonds and future nanotechnologies. It is briefly presented how to determine the energies of the atomic electrons, their speeds of movement in the atomic orbit but also of rotation around a proper axis of the atomic electron, the kinetic energies … …American Journal of Applied Sciences, Vol. 17, Issue 1 · 24 May 2020 · 7,241 accessesView PDF Cite

Research ArticleOpen accessIn the abstractTheoretical Investigation of Two Antiemetic Drugs at DFT LevelKhalil Errahmane Kanouni, Yacine BenguerbaThe geometries and the bonding properties have been predicted for two antiemetic drugs using Density Functional Theory method (DFT). Mulliken population and frontier molecular orbital analysis with the determination of the physicochemical properties was performed using the Amsterdam Density Functional package (ADF). To calculate the exchange-correlation energy, the Generalized Gradient Approximation of Becke-Perdew (GGA-BP) was used. The most important finding … …Current Research in Bioinformatics, Vol. 9, Issue 1 · 14 May 2020 · 11,496 accessesView PDF Cite