01950nam a2200253 i 4500003000500000005001700005008004100022020001800063040002500081050002600106082002400132245005300156264003800209300004500247336002100292337002500313338002300338504005100361505020700412520094600619650005801565650005401623710001901677CSPC20260820102518.0260818s2021    nyua     b    001 0 eng d  a9781984647757  aCSPCbengcCSPCerda00aQD455.3.E4b.I45 202100a541.0285bIl68822300aIllustrated handbook of computational chemistry. 1aNew York :b3G E-Learning,c2021.  axi, 292 pages :billustrations ;c26 cm.  2rdacontentatext  2rdamediaaunmediated  2rdacarrieravolume  aIncludes bibliographical references and index.0 aFundamentals of computational chemistry -- Molecular mechanics and force fields -- Molecular simulations -- Liquids -- Structure and dynamics of proteins -- Free energy simulations -- Quantum mechanics.  a"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. 0aChemistry, Physical and theoreticalxData processing. 0aChemistry, Physical and theoreticalxMathematics.1 a3G E-Learning.