3G E-Learning text bibliography nyu 2021 monographic eng

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xi, 292 pages : illustrations ; 26 cm. "Computational chemistry has so far been influential in the understanding of mechanistic complexity due to its ability to obtain information on intermediates that, for kinetic reasons, are difficult to classify through experiments. It is also used to estimate photochemical reactivity and to design photosensitizers for cancer phototherapy. Computational methods are increasingly becoming the key instruments of theoretical, pharmaceutical, and material and biological chemists. Consequently, the mathematical models and numerical analysis that underpins these approaches have an increasingly significant and direct role to assist in the growth of many areas of chemistry. Illustrated Handbook of Computational Chemistry provides depth at the level of an expert in this area but also is at a level to be of value to students who are interested in learning how to use computational methods to address real problems in chemistry"-- Back cover. Fundamentals of computational chemistry -- Molecular mechanics and force fields -- Molecular simulations -- Liquids -- Structure and dynamics of proteins -- Free energy simulations -- Quantum mechanics. Includes bibliographical references and index. Chemistry, Physical and theoretical Data processing Chemistry, Physical and theoretical Mathematics QD455.3.E4 .I45 2021 541.0285 Il688 9781984647757 CSPC 260818 20260820102518.0 eng