000			01692nam a2200253Ia 4500
001			36825
003			IN-BdCUP
005			20230421154915.0
008			230413s2023 000 0 eng
020			_a1938787900
040			_beng _cIN-BdCUP
041			_aeng
082			_a541.0151 _bSCH
100			_aSchrier, Joshua
245		0	_aIntroduction to Computational Physical Chemistry / _cSchrier, Joshua
260			_aCalifornia : _bUniversity Science Books, _c2017.
300			_a520 p. ; _c24 cm.
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, but it is also well suited as a stand-alone text for upper level undergraduate or intro graduate computational chemistry courses.
650			_aPhysical Chemistry
650			_aComputational
650			_aChemistry-Mathematics-Textbooks
650			_aChemometrics-Textbooks
942			_2ddc _cBK
999			_c28490 _d28490