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    COMPUTATIONAL CHEMISTRY
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    Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into e cient computer programs, to calculate the structures and properties of molecules and solids. The text Computational Chemistry provides a comprehensive account of the fundamental principles underlying di erent methods, ranging from classical to the sophisticated. First chapter provides a unifying explanation for the therapeutic actions and shared side e ects of the aspirin-like drugs. The aim of second chapter is to emphasize by DFT calculation the possible existence of a complex between ATP and 5-HTP that may have the properties of a new drug. Third chapter focuses on DFT study of monochlorinated pyrene compounds. A novel spectrophotometric method for determination of gabapentin in pharmaceutical formulations using 2,5-dihydroxybenzaldehyde has been discussed in fourth chapter. In fth chapter, ab initio second-order Møller-Plesset perturbation (MP2) theory calculations have been performed to show possible catalytic roles of acetic acid in the two-step formation of N-phenylphthalimide from phthalanilic acid. The aim of sixth chapter is to give an overview of the methods currently utilized for mechanistic investigations in hydrogen-bonding organocatalysis. In seventh chapter, we computationally show that an AA molecule (CH3COOH, not CH3COO-) can catalyze the two-step formation of succinimide from L-Asp residues. A computational study on glycolic acid-catalyzed deamidation of asparagine residues in degrading PLGA matrices has been presented in eighth chapter. A computational engineering of low bandgap copolymers has been introduced in ninth chapter. Tenth chapter focuses on moderated PEF from transitioning between the micro and macroscopic usage of coulomb’s law. A case study of the electron a nity of methane has been proposed in eleventh chapter. Twelfth chapter deals with computational eva
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    ISBN9781682501849
    Pré vendaNão
    Peso268g
    Livro disponível - pronta entregaNão
    IdiomaInglês
    Tipo itemLIVRO IMPORTADO ADQ MERC INTERNO
    Número de páginas240
    Número da edição1ª EDIÇÃO - 2016
    Código Interno814728
    Código de barras9781682501849
    AcabamentoHARDCOVER
    AutorEL-SHAHAWY, ANWAR
    EditoraMAGNUM PUBLISHING
    Sob encomendaSim

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