Titlebook: Marco Antonio Chaer Nascimento; A Festschrift from T Fernando R. Ornellas,Maria João Ramos Book 2014 Springer-Verlag Berlin Heidelberg 2014

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Structure and electronic properties of hydrated mesityl oxide: a sequential quantum mechanics/molecc interaction. Our best estimate for the shift of the π–π. transition energy of MOx, when it changes from gas-phase to water solvent, shows a red-shift of -2,520 ± 90 cm., which is only 110 cm. (0.014 eV) below the experimental extrapolation of -2,410 ± 90 cm.. This red-shift of around -2,500 cm. ca

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Density functional and chemical model study of the competition between methyl and hydrogen scission thermodynamics of the reactions are closer to experimental data than those afforded by any other DFT method and very similar actually to CBS or CCSD(T) results, even if a medium size basis set is used. Activation energies determined using twoand three-parameter Arrhenius equations are also very goo

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CompASM: an Amber-VMD alanine scanning mutagenesis plug-in,SM was built in TCL/TK programming language to be included in VMD as a plug-in. The CompASM package is distributed as an independent platform, with script code under the GNU Public License from http://compbiochem.org/Software/compasm/Home.html.

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A simple analysis of the influence of the solvent-induced electronic polarization on the 15N magnetUsing an average electrostatic model of the solvent, the magnetic shielding constant is calculated as -58.7 ppm, in good agreement with the experimental value of -56.3 ppm. The explicit inclusion of hydrogen-bonded water molecules embedded in the electrostatic field of the remaining solvent molecule

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Silvia Fuente,María M. Branda,Francesc Illascepts of mechanism and causality in biology and economics, respectively. The second and third parts investigate philosophical perspectives of various causal and mechanistic issues in scientific practice in the two fields. These two sections include chapters on causal issues in the theory of evolutio

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