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Mostrando ítems 111-120 de 172
Conformational and electronic interaction studies of some para-substituted S-phenyl alpha-ethylsulfonylthioacetates
(Elsevier Science BvAmsterdamHolanda, 2003)
A study of the rotational barriers for some organic compounds using the G3 and G3CEP theories
(SpringerNew YorkEUA, 2014)
THE ISOMERS OF IONIZED DIMETHYL-SULFOXIDE (C2H6OS+.) AND THEIR CH3OS+ FRAGMENTS - AN AB-INITIO AND MULTIPLE-STAGE MASS-SPECTROMETRIC (MS(N)) STUDY
(John Wiley & Sons LtdW SussexInglaterra, 1995)
Ab-initio analysis of magnetic, structural, electronic and thermodynamic properties of the Ba2TiMnO6 manganite
(Universidad Nacional de Colombia - Sede Medellín - Facultad de Minas, 2018-04-01)
Perovskite-like materials, which include magnetic elements, have relevance because their technological perspectives of applications in the spintronics industry. In this work, the magnetic, structural, electronic and ...
A density functional theory analysis of the gas and solution phase isomerization reactions of MCN, (M = H, Li, Na) systems
(Elsevier, 1998)
Semiempirical Amsterdam Density Functional (ADF) and ab-initio (B3LYP) density functional theory (DFT) calculations are used to analyze the isomerization reaction MCN ⇔ MNC, for M = H, Li and Na systems. A molecular ...
The discriminant power of RNA features for pre-miRNA recognition
(BioMed CentralLondon, 2014-05)
Background: Computational discovery of microRNAs (miRNA) is based on pre-determined sets of features from miRNA precursors (pre-miRNA). Some feature sets are composed of sequence-structure patterns commonly found in ...
A theoretical study of the tautomerism and vibrational spectra of 4,5-diamine-2,6-dimercaptopyrimidine
(Sociedade Brasileira de Química, 2008)
The 4,5-diamine-2,6-dimercaptopyrimidine (DADMcP) compound is an interesting multifunctional species exhibiting a rather complex tautomerism, encompassing nine tautomeric forms. Investigation of tautomerism in this compound ...
Solvent Effects in Optical Spectra of ortho-Aminobenzoic Acid Derivatives
(SPRINGER/PLENUM PUBLISHERS, 2009)
We investigated three amino derivatives of ortho-aminobenzoic or anthranilic acid (o-Abz): a) 2-Amino-benzamide (AbzNH(2)); b) 2-Amino-N-methyl-benzamide (AbzNHCH(3)) and c) 2-Amino-N-N`-dimethyl-bezamide (AbzNH(CH(3))(2)), ...
Desarrollo de un campo de fuerzas de mecánica molecular para la interacción de na+ con agua
(Revista Mexicana de Física, 2009)
Spectroscopic studies of the Eu3+ and Er3+ ions in the fluorozirconate LaZr2F11 matrix
(Elsevier B.V., 2000-02-15)
An investigation by optical spectroscopy of the Eu3 + and Er3 + active ions in the crystallized fluorozirconate matrix LaZr2F11 is presented. The D-5(1) --> F-7(0-5) emission lines of Eu3 + are used to extract the F-7(0-5) ...