Conformational effects on NMR chemical shifts of half-cage alcohols calculated by GIAO-DFT

Autor: Seidl, Peter R. ^*, Walkimar de M. Carneiro, J., Glauco R. Tostes, J., Dias, Jacques F., Pinto, Paulo S.S., Costa, Valentim E.U., Taft, Carlton A.

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Computational study of the effect of dispersion interactions on the thermochemistry of aggregation of fused polycyclic aromatic hydrocarbons as model asphaltene compounds in solution.

Autor: Moreira da Costa L; National Institute for Nanotechnology, National Research Council of Canada , 11421 Saskatchewan Drive, Edmonton, Alberta T6G 2M9, Canada., Stoyanov SR, Gusarov S, Seidl PR, Walkimar de M Carneiro J, Kovalenko A

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New copper(II)-radical one dimensional chain: Synthesis, crystal structure, EPR, magnetic properties and DFT calculations.

Autor: Souza DA; Instituto de Química, Universidade Federal Fluminense, 24020-141, Niterói, RJ, Brazil., Florencio AS, Soriano S, Calvo R, Sartoris RP, Walkimar de M Carneiro J, Sangregorio C, Novak MA, Vaz MG

Publikováno v: Dalton transactions (Cambridge, England : 2003) [Dalton Trans] 2009 Sep 14 (34), pp. 6816-24. Date of Electronic Publication: 2009 Jul 15.

Molecular Structure and Association Behavior of Petroleum Asphaltene.

Autor: Chen, Zhentao, Zhang, Linzhou, Zhao, Suoqi, Shi, Quan, Xu, Chunming

Publikováno v: Structure & Modeling of Complex Petroleum Mixtures; 2016, p1-38, 38p

Nitration of α,β-unsaturated esters. Evidence for positive charge build-up adjacent to carbonyl carbon.

Autor: A. Hewlins, Stuart, A. Murphy, John, Lin, Jian, E. Hibbs, David, B. Hursthouse, Michael

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