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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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Especificações
| ISBN | 9781682501849 |
|---|---|
| Pré venda | Não |
| Peso | 268g |
| Livro disponível - pronta entrega | Não |
| Idioma | Inglês |
| Tipo item | LIVRO IMPORTADO ADQ MERC INTERNO |
| Número de páginas | 240 |
| Número da edição | 1ª EDIÇÃO - 2016 |
| Código Interno | 814728 |
| Código de barras | 9781682501849 |
| Acabamento | HARDCOVER |
| Autor | EL-SHAHAWY, ANWAR |
| Editora | MAGNUM PUBLISHING |
| Sob encomenda | Sim |
