02157nam a2200289 i 4500 CSPC 20260820102518.0 260818s2021 nyua b 001 0 eng d 9781984647757 CSPC eng CSPC rda QD455.3.E4 .I45 2021 541.0285 Il688 23 Illustrated handbook of computational chemistry. New York : 3G E-Learning, 2021. xi, 292 pages : illustrations ; 26 cm. rdacontent text rdamedia unmediated rdacarrier volume Includes bibliographical references and index. Fundamentals of computational chemistry -- Molecular mechanics and force fields -- Molecular simulations -- Liquids -- Structure and dynamics of proteins -- Free energy simulations -- Quantum mechanics. "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. Chemistry, Physical and theoretical Data processing. Chemistry, Physical and theoretical Mathematics. 3G E-Learning. ddc 0 BK Il688 ENG 2021 23 541.0285 0 0 ddc 0 0 CSPC CSPC ENG 2026-08-19 0 ENG 541.0285 Il688 2021 032194 2026-08-18 14:57:57 1-1 2026-08-19 BK 32983 32983