03758nam 22007095 450 991025405610332120200705143332.03-662-48148-010.1007/978-3-662-48148-6(CKB)3710000000492483(EBL)4178930(SSID)ssj0001584164(PQKBManifestationID)16264772(PQKBTitleCode)TC0001584164(PQKBWorkID)14865819(PQKB)11097442(DE-He213)978-3-662-48148-6(MiAaPQ)EBC4178930(PPN)190525398(EXLCZ)99371000000049248320151015d2016 u| 0engur|n|---|||||txtccrIsaiah Shavitt A Memorial Festschrift from Theoretical Chemistry Accounts /edited by Ron Shepard, Russell M. Pitzer, Thom Dunning1st ed. 2016.Berlin, Heidelberg :Springer Berlin Heidelberg :Imprint: Springer,2016.1 online resource (346 p.)Highlights in Theoretical Chemistry,2194-8666 ;9Description based upon print version of record.3-662-48147-2 Includes bibliographical references at the end of each chapters.From the Contents: The Second Order Ehrenfest Method A Practical CASSCF Approach to Coupled Electron-Nuclear Dynamics -- Anchoring the Potential Energy Surface for the Br + H2O → HBr + OH Reaction -- Isaiah Shavitt - Computational Chemistry Pioneer.-Comparison of one-dimensional and quasi-one-dimensional Hubbard models from the variational two-electron reduced-density-matrix method -- Steric and electrostatic effects on photoisomerization dynamics using QM/MM ab initio multiple spawning.In this Festschrift dedicated to the late Isaiah Shavitt (1925-2012) , selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry, and will especially benefit those research groups and libraries with limited access to the journal.Highlights in Theoretical Chemistry,2194-8666 ;9Chemistry, Physical and theoreticalAtomic structureMolecular structureChemistry, Physical and theoreticalTheoretical and Computational Chemistryhttps://scigraph.springernature.com/ontologies/product-market-codes/C25007Atomic/Molecular Structure and Spectrahttps://scigraph.springernature.com/ontologies/product-market-codes/P24017Physical Chemistryhttps://scigraph.springernature.com/ontologies/product-market-codes/C21001Chemistry, Physical and theoretical.Atomic structure.Molecular structure.Chemistry, Physical and theoretical.Theoretical and Computational Chemistry.Atomic/Molecular Structure and Spectra.Physical Chemistry.541.0113Shepard Ronedthttp://id.loc.gov/vocabulary/relators/edtPitzer Russell Medthttp://id.loc.gov/vocabulary/relators/edtDunning Thomedthttp://id.loc.gov/vocabulary/relators/edtMiAaPQMiAaPQMiAaPQBOOK9910254056103321Isaiah Shavitt2524152UNINA