02429cam a22003615i 4500 19372852 EG-ScBUE 20250727093036.0 161028t2017 enka f b 001 0 eng d 9781118825990 (pbk.) EG-ScBUE eng rda EG-ScBUE EG-ScBUE 541.0285 JEN 22 Jensen, Frank, 41865 author. Introduction to computational chemistry / Frank Jensen, Department of Chemistry, Aarhus University, Denmark. Computational chemistry Third edition. Chichester, UK : John Wiley & Sons, [2017] c2017 xxii, 638 pages : illustrations ; 24 cm rdacontent text txt unmediated rdamedia n volume nc rdacarrier Includes Appendices. 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"--The publisher. Chemistry, Physical and theoretical Data processing. BUEsh Chemistry, Physical and theoretical Mathematics. BUEsh 6147 BUEsh ENGCHE ENGGEN GGEN November2018 Reading book ddc BB 26926 26898 0 0 ddc 0 0 Baccah MAIN MAIN 1ST 2018-11-01 Purchase 1450.00 1 8 541.0285 JEN 000043740 2025-07-15 00:00:00 2021-12-13 BB