000			02145cam a2200277 i 4500
001			19535821
005			20250519100742.0
008			170303t20172017caua b 001 0 eng
010			_a 2017010486
020			_a9781938787904
040			_aCSL _beng _cCSL _dDLC
041			_2eng _aeng
084			_aE:2 Q7 Carc _qCSL
100	1		_aSchrier, Joshua, _eauthor. _9808840
245	1	0	_aIntroduction to computational physical chemistry
260			_aCalifornia: _bUniversity Science Books, _c2017.
264		4	_c©2017
300			_axxvii, 474p : _bill ; _c27 cm
504			_aIncludes bibliographical references and indexes.
520			_aThis book will revolutionize the way physical chemistry is taught by bridging the gap between the traditional “solve a bunch of equations for a very simple model” approach and the computational methods that are used to solve research problems. While some recent textbooks include exercises using pre-packaged Hartree-Fock/DFT calculations, this is largely limited to giving students a proverbial black box. The DIY (do-it-yourself) approach taken in this book helps student gain understanding by building their own simulations from scratch. The reader of this book should come away with the ability to apply and adapt these techniques in computational chemistry to his or her own research problems, and have an enhanced ability to critically evaluate other computational results. This book is mainly intended to be used in conjunction with an existing physical chemistry text, such as McQuarrie & Simon’s Physical Chemistry: A Molecular Approach, but it is also well suited as a stand-alone text for upper level undergraduate or intro graduate computational chemistry courses.
650		0	_aChemistry _xMathematics _vTextbooks. _9808841
650		0	_aChemistry, Physical and theoretical _vTextbooks. _9808842
650		0	_aChemometrics _vTextbooks. _9808843
776	0	8	_iOnline version: _aSchrier, Joshua, 1979- _tIntroduction to computational physical chemistry _dMill Valley, California : University Science Books, [2017]
942			_2CC _n0 _cTEXL _hE:2 Q7 Carc
999			_c1428795 _d1428795