03280nam a22004335i 4500001001800000003000900018005001700027007001500044008004100059020001800100024003500118050001400153072001700167072002300184072001600207100007800223245015600301250001800457264007500475300006600550336002600616337002600642338003600668347002400704505050700728520121501235650004102450650001802491650002602509650002702535650004402562650002602606710003402632773002602666776003602692776003602728776003602764856004602800978-3-031-51443-2DE-He21320251030112257.0cr nn 008mamaa240604s2024    sz |    s    |||| 0|eng d  a97830315144327 a10.1007/978-3-031-51443-22doi 4aQD450-801 7aPNRP2bicssc 7aSCI0130502bisacsh 7aPNRP2thema1 aLewars, Errol G.eauthor.4aut4http://id.loc.gov/vocabulary/relators/aut10aComputational Chemistryh[electronic resource] :bIntroduction to the Theory and Applications of Molecular and Quantum Mechanics /cby Errol G. Lewars.  a4th ed. 2024. 1aCham :bSpringer International Publishing :bImprint: Springer,c2024.  aXVI, 749 p. 215 illus., 12 illus. in color.bonline resource.  atextbtxt2rdacontent  acomputerbc2rdamedia  aonline resourcebcr2rdacarrier  atext filebPDF2rda0 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.  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. 0aChemistry, Physical and theoretical. 0aChemometrics. 0aChemistry, Technical.14aTheoretical Chemistry.24aMathematical Applications in Chemistry.24aIndustrial Chemistry.2 aSpringerLink (Online service)0 tSpringer Nature eBook08iPrinted edition:z978303151442508iPrinted edition:z978303151444908iPrinted edition:z978303151445640uhttps://doi.org/10.1007/978-3-031-51443-2