00000cam a22000004i 4500 UP-1685523046126336448 Buklod 20231206132340.0 m |o d | cr ||||||||||| 231206s2017 enkm rb a001 0|eng c 9781118825990 (paperback) (iLib)UPMNL-00016535378 CASM-27879 C & E Publishing Php3,778.00 DPSM WaSeSS/DLC eng CASM rda eng QD 455.3 E4 J46 2017 Jensen, Frank author. Introduction to computational chemistry Frank Jensen. Third edition. Hoboken, NJ John Wiley & Sons, Ltd. c2017. xxii, 638 pages 25 cm. text txt rdacontent. unmediated rdamedia. volume nc rdacarrier. Includes bibliographical references and index. Introduction -- Force field methods -- Hartree-Fock theory -- Electron correlation methods -- Basis sets -- Density functional methods -- Semi-empirical methods -- Valence bond methods -- Relativistic methods -- Wave function analysis -- Molecular properties -- Illustrating the concepts -- Optimization techniques -- Statistical mechanics and transition state theory -- Simulation techniques -- Qualitative theories -- Mathematical methods -- Statistics and QSAR -- Concluding remarks. "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" -- From the publisher. Chemistry, Physical and theoretical Data processing. Chemistry, Physical and theoretical Mathematics. Online version Jensen, Frank. Introduction to computational chemistry. Third edition. Chichester, UK ; Hoboken, NJ : John Wiley & Sons, 2017 9781118825983 (DLC) 2016052630. FO UPMNL CASM QD 455.3 E4 J46 2017 Book