03653nam a22005175i 4500 978-3-031-51443-2 DE-He213 20251030112257.0 cr nn 008mamaa 240604s2024 sz | s |||| 0|eng d 9783031514432 978-3-031-51443-2 10.1007/978-3-031-51443-2 doi QD450-801 PNRP bicssc SCI013050 bisacsh PNRP thema Lewars, Errol G. author. aut http://id.loc.gov/vocabulary/relators/aut 78228 Computational Chemistry [electronic resource] : Introduction to the Theory and Applications of Molecular and Quantum Mechanics / by Errol G. Lewars. 4th ed. 2024. Cham : Springer International Publishing : Imprint: Springer, 2024. XVI, 749 p. 215 illus., 12 illus. in color. online resource. text txt rdacontent computer c rdamedia online resource cr rdacarrier text file PDF rda An Outline of What Computational Chemistry is All About -- The Concept of the Potential Energy Surface -- Molecular Mechanics -- Introduction to Quantum Mechanics in Computational Chemistry -- Ab Initio Calculations -- Semiempirical Calculations -- Density Functional Calculations -- Some “Special” Topics: (Section 8.1) Solvation, (Section 8.2) Singlet Diradicals, (Section 8.3) A Note on Heavy Atoms and Transition Metals -- Selected Literature Highlights, Books, Websites, Software and Hardware. This is the fourth edition of the successful textbook on computational chemistry which continues to provide a comprehensive introduction to the theory and practice of computational chemistry. Notable updates include a review of references up to mid-2023, encompassing recent developments in scientific journals, books, and software. The evolving prominence of density functional theory (DFT) is emphasized, and attention is given to the increasing application of artificial intelligence in computational chemistry. The book maintains key features from the previous edition, delving into the mathematical intricacies of ab initio and density functional methods at an introductory level. Clear explanations of matrix methods are provided, offering a direct approach to obtaining energy levels and molecular orbitals. Additionally, each chapter includes sets of "Easier" and "Harder" drill questions, with suggested answers at the end of the book, enhancing the learning experience. The book is intended for upper-year undergraduate and graduate students studying computational and theoretical chemistry and for self-study by researchers in universities and industry to whom computational chemistry may be useful. Chemistry, Physical and theoretical. 65282 Chemometrics. 73553 Chemistry, Technical. 69610 Theoretical Chemistry. 66619 Mathematical Applications in Chemistry. 73555 Industrial Chemistry. 69611 SpringerLink (Online service) Springer Nature eBook Printed edition: 9783031514425 Printed edition: 9783031514449 Printed edition: 9783031514456 https://doi.org/10.1007/978-3-031-51443-2 ZDB-2-CMS ZDB-2-SXC 60506 60506