000			02440nam a22002897a 4500
999			_c11190 _d11190
003			PK-SiUMT
005			20220801170222.0
008			220526b ||||| |||| 00| 0 eng d
020			_a9783319309149 _c(print)
024	7		_a10.1007/978-3-319-30916-3 _2doi
040			_cPK-SiUMT
082	0	4	_a541.2 _223 _bLEW-C
100	1		_aLewars, Errol G. _94487
245	1	0	_aComputational Chemistry: _bintroduction to the Theory and Applications of Molecular and Quantum Mechanics / _cby Errol G. Lewars.
250			_aThird edition.
260			_aCham : _bSpringer International Publishing : _bImprint: Springer, _cc2016.
300			_aXVI, 728 pages. 211 illustrations., 7 illustrations. in color.
505	0		_a1. An Outline of What Computational Chemistry is All About -- 2. The Concept of the Potential Energy Surface -- 3. Molecular Mechanics -- 4. Introduction to Quantum Mechanics in Computational Chemistry -- 5. Ab Initio Calculations -- 6. Semiempirical Calculations -- 7. Density Functional Calculations -- 8. Some “Special” Topics -- 9. Selected Literature Highlights, Books, Websites, Software and Hardware -- Suggested Answers to Harder Questions -- Index.
520			_aThis is the third edition of the successful text-reference book that covers computational chemistry. It features changes to the presentation of key concepts and includes revised and new material with several expanded exercises at various levels such as 'harder questions' for those ready to be tested in greater depth - this aspect is absent from other textbooks in the field. Although introductory and assuming no prior knowledge of computational chemistry, it covers the essential aspects of the subject. There are several introductory textbooks on computational chemistry; this one is (as in its previous editions) a unique textbook in the field with copious exercises (and questions) and solutions with discussions. Noteworthy is the fact that it is the only book at the introductory level that shows in detail yet clearly how matrices are used in one important aspect of computational chemistry. It also serves as an essential guide for researchers, and as a reference book. <.
650		0	_aChemistry. _94488
650		0	_aChemometrics. _94489
650		0	_aChemistry, Physical and theoretical. _94490
650		0	_aChemical engineering. _94491
650		0	_aBiochemistry _94492
776	0	8	_iPrinted edition: _z9783319309149
942			_2ddc _cBK