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020 _a9783031514432
_9978-3-031-51443-2
024 7 _a10.1007/978-3-031-51443-2
_2doi
050 4 _aQD450-801
072 7 _aPNRP
_2bicssc
072 7 _aSCI013050
_2bisacsh
072 7 _aPNRP
_2thema
100 1 _aLewars, Errol G.
_eauthor.
_4aut
_4http://id.loc.gov/vocabulary/relators/aut
_978228
245 1 0 _aComputational Chemistry
_h[electronic resource] :
_bIntroduction to the Theory and Applications of Molecular and Quantum Mechanics /
_cby Errol G. Lewars.
250 _a4th ed. 2024.
264 1 _aCham :
_bSpringer International Publishing :
_bImprint: Springer,
_c2024.
300 _aXVI, 749 p. 215 illus., 12 illus. in color.
_bonline resource.
336 _atext
_btxt
_2rdacontent
337 _acomputer
_bc
_2rdamedia
338 _aonline resource
_bcr
_2rdacarrier
347 _atext file
_bPDF
_2rda
505 0 _aAn 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.
520 _aThis 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.
650 0 _aChemistry, Physical and theoretical.
_965282
650 0 _aChemometrics.
_973553
650 0 _aChemistry, Technical.
_969610
650 1 4 _aTheoretical Chemistry.
_966619
650 2 4 _aMathematical Applications in Chemistry.
_973555
650 2 4 _aIndustrial Chemistry.
_969611
710 2 _aSpringerLink (Online service)
773 0 _tSpringer Nature eBook
776 0 8 _iPrinted edition:
_z9783031514425
776 0 8 _iPrinted edition:
_z9783031514449
776 0 8 _iPrinted edition:
_z9783031514456
856 4 0 _uhttps://doi.org/10.1007/978-3-031-51443-2
912 _aZDB-2-CMS
912 _aZDB-2-SXC
999 _c60506
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