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Calculations of chemical equilibrium with symbolic computationCalculations of chemical equilibrium with symbolic computation
(Universidad de Costa Rica, 2014)
Special software for computing the special functions of wave catastrophes
(Centro de Investigaciones en Matemática Pura y Aplicada (CIMPA) y Escuela de Matemática, San José, Costa Rica., 2015)
A computational methodology to calculate the required power in disc crushers
(Oxford University Press, 2016-09-15)
This study aims to contribute to the estimation of power consumption in a disintegration process in disc crushers (fixed and mobile). The study covers the dynamic analysis of forces acting on the particles and the mobile ...
Application of the multi-standard methodology for calculating 1H NMR chemical shifts
(American Chemical Society, 2012-07)
Gauge including atomic orbitals (GIAO)1H NMR chemical shift calculations have been performed for 66 organic compounds at 72 di fferent levels of theory using the multi-standard approach (MSTD) previously developed for 13C ...
Are accurate computations of the 13C' shielding feasible at the DFT level of theory?
(Wiley, 2014-02)
The goal of this study is twofold. First, to investigate the relative influence of the main structural factors affecting the computation of the 13C0 shielding, namely, the conformation of the residue itself and the next ...
Successful combination of computationally inexpensive GIAO 13C NMR calculations and artificial neural network pattern recognition: a new strategy for simple and rapid detection of structural misassignments
(Royal Society of Chemistry, 2013-07)
GIAO NMR chemical shift calculations coupled with trained artificial neural networks (ANNs) have been shown to provide a powerful strategy for simple, rapid and reliable identification of structural misassignments of organic ...
Iodine activation of alcohols: A computational study
(Springer/Plenum Publishers, 2018-06)
A DFT study aimed at unravelling the origin of catalytic activity of iodine in reaction with alcohols is presented. Computed free energies for generation of the O---I complexes from the separated reactants are around 3 ...