000			02157nam a2200289 i 4500
003			CSPC
005			20260820102518.0
008			260818s2021 nyua b 001 0 eng d
020			_a9781984647757
040			_aCSPC _beng _cCSPC _erda
050	0	0	_aQD455.3.E4 _b.I45 2021
082	0	0	_a541.0285 _bIl688 _223
245	0	0	_aIllustrated handbook of computational chemistry.
264		1	_aNew York : _b3G E-Learning, _c2021.
300			_axi, 292 pages : _billustrations ; _c26 cm.
336			_2rdacontent _atext
337			_2rdamedia _aunmediated
338			_2rdacarrier _avolume
504			_aIncludes bibliographical references and index.
505	0		_aFundamentals of computational chemistry -- Molecular mechanics and force fields -- Molecular simulations -- Liquids -- Structure and dynamics of proteins -- Free energy simulations -- Quantum mechanics.
520			_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.
650		0	_aChemistry, Physical and theoretical _xData processing.
650		0	_aChemistry, Physical and theoretical _xMathematics.
710	1		_a3G E-Learning.
942			_2ddc _n0 _cBK _iIl688 _kENG _m2021 _e23 _h541.0285
999			_c32983 _d32983