000			02429cam a22003615i 4500
001			19372852
003			EG-ScBUE
005			20250727093036.0
008			161028t2017 enka f b 001 0 eng d
020			_a9781118825990 (pbk.)
040			_aEG-ScBUE _beng _erda _cEG-ScBUE _dEG-ScBUE
082	0	4	_a541.0285 _bJEN _222
100	1		_aJensen, Frank, _941865 _eauthor.
245	1	0	_aIntroduction to computational chemistry / _cFrank Jensen, Department of Chemistry, Aarhus University, Denmark.
246	3	0	_aComputational chemistry
250			_aThird edition.
264		1	_aChichester, UK : _bJohn Wiley & Sons, _c[2017]
264		4	_cc2017
300			_axxii, 638 pages : _billustrations ; _c24 cm
336			_2rdacontent _atext _btxt
337			_aunmediated _2rdamedia _bn
338			_avolume _bnc _2rdacarrier
500			_aIncludes Appendices.
504			_aIncludes bibliographical references and index.
505	0		_tIntroduction -- _tForce field methods -- _tHartree--Fock Theory -- _tElectron correlation methods -- _tBasis sets -- _tDensity functional methods -- _tSemi-empirical methods -- _tValence bond methods -- _tRelativistic methods -- _tWave function analysis -- _tMolecular properties -- _tIllustrating the concepts -- _tOptimization techniques -- _tStatistical mechanics and transition state theory -- _tSimulation techniques -- _tQualitative theories -- _tMathematical methods -- _tStatistics and QSAR -- _tConcluding remarks.
520			_a"Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics: Polarizable force fields; Tight-binding DFT; More extensive DFT functionals, excited states and time dependent molecular properties; Accelerated Molecular Dynamics methods; Tensor decomposition methods; Cluster analysis; Reduced scaling and reduced prefactor methods"--The publisher.
650		7	_aChemistry, Physical and theoretical _xData processing. _2BUEsh
650		7	_aChemistry, Physical and theoretical _xMathematics. _2BUEsh _96147
651			_2BUEsh
653			_bENGCHE _bENGGEN _bGGEN _cNovember2018
655			_vReading book
942			_2ddc _cBB
999			_c26926 _d26898