Browsing by Title
Now showing items 85616-85635 of 91530
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(Elsevier, 2003)The electronic structure of the first members of the ladderane family has been theoretically studied. The compounds are predicted to be highly symmetric and stable. Their geometries, heat of formation, vibrational frequencies ...
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(Springer, 2010)The equilibrium structures, the planarity of the C (=O)X linkage and the nature of the chemical bond in the Y−C(=O)−XR1R2 [where: Y= −CH−(CH2−CH2−CH3)2, X=N,O and R1, R2= H; alkyl and aryl groups and lone pair electrons ...
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(Springer, 2013)A theoretical study of the magnetic properties, using density functional theory, of a family of trinuclear μ3-OH copper(II) complexes reported in the literature is presented. The reported X-ray crystal structures ...
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(SOC BRASILEIRA QUIMICA, 2010-07-01)Um estudo de DFT em derivados 5-NI foi realizado em diferentes níveis de teoria, a fim procurar a melhor metodologia para calcular constantes de acoplamento hiperfinas (hfccs), distribuições da densidade da rotação e ...
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(Royal Soc. Chemistry, 2016)It is widely known that sulfur ligands, such as alkanethiols or phenothiols and their derivatives, are useful anchor systems for gold materials due to the high affinity of sulfur to gold surfaces. In this study we use DFT ...
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(Royal Society of Chemistry, 2020)Here we aim to explore the nature of the forces governing the adsorption of gold-phthalocyanine on gold substrates. For this, we designed computational models of metal-free phthalocyanine and gold-phthalocyanine deposited ...
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(Universidad de Chile, 2020)La confiabilidad y la continuidad operativa de los sistemas se han vuelto cada vez más importantes en la medida en que el progreso tecnológico se traduce en productos que van paulatinamente siendo incorporados y estandarizados ...
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(Universidad de ChileCyberDocs, 2012)Las enzimas son capaces de acelerar reacciones químicas con una gran selectividad, permitiendo que la vida sea posible como la conocemos. Glutamato mutasa (GM) es una enzima dependiente de adenosilcobalamina (AdoCbl), ...
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(Elsevier, 2020)Frustrated Lewis Pairs (FLPs) are a prominent class of substances capable of activation of small molecules. Albeit several experimental and theoretical studies devoted to the activation of greenhouse gases were recently ...
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(2013)The interaction of thiol and thiolate containing molecules with gold (S-Au) has gained increasing interest because of its applications in molecular electronic devices and catalysis. In this context, the enhanced conductivity ...
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(Wiley, 2017)The mechanism of the cyclization step of the Pictet-Spengler reaction between acetaldehyde and dopamine to give salsolinol and isosalsolinol was studied computationally, using density functional theory. The preferential ...
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(2006)We report on a study of the geometrical structure, magnetic properties, and metallic behavior of free-standing CoPd nanoclusters with N=7, 13, 19, 23, and 26 atoms, as a function of cluster size and stoichiometry, in the ...
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(Sociedad Chilena de Quimica, 2020)
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(Soc Chilena Química, 2020)In this work, a computational chemical study of Etoricoxib was carried out at the X/6311G(d,p) (where X=B3LYP, M06 and omega B97XD) level of theory, at the gas, aqueous and ethanol phases. Through the chemical reactivity ...
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(BLACKWELL PUBLISHING, 2008-06)The author begins by characterizing the present situation of psychoanalysis as one of increasing theoretical and practical diversity. The aim of this paper is to consider in depth the impact of theoretical plurality on ...
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(PERGAMON-ELSEVIER SCIENCE LTD, 2008-12-01)We determined the energies for ro-vibrational transitions of fluoromethylidynium (CF+) using a numerical variational approach and a Potential Energy Function calculated with the internally contracted multireference, ...
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(SOC CHILENA QUIMICA, 2008-03)A ZINDO/1 quantum-chemical structure-affinity relationship study with the KPG model is presented for the in vitro interaction of a group of classical, indole-derived and aminoalkylindole-derived cannabinoids with CB1 and ...
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(Hindawi Limited, 2017)© 2017 Maximiliano Martínez-Cifuentes et al. The mandatory presence of a chlorine atom on the aromatic ring of 6-hydroxy-3-formyl angular chromones, on the respiration inhibition of mammary carcinoma mouse, is explained ...
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(JOHN WILEY & SONS INC, 2007-01)We studied the attraction between [C2Hn] and Tl(I) in the hypothetical [C2Hn-Tl](+) complexes (n = 2,4) using ab initio methodology. We found that the changes around the equilibrium distance C-Tl and in the interaction ...
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(2007)We studied the attraction between [C2Hn] and Tl(I) in the hypothetical [C2Hn-Tl]+ complexes (n = 2,4) using ab initio methodology. We found that the changes around the equilibrium distance C-Tl and in the interaction ...
