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Isaiah Shavitt: A Memorial Festschrift from Theoretical Chemistry Accounts

Isaiah Shavitt: A Memorial Festschrift from Theoretical Chemistry Accounts

          
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About the Book

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.-Theoretical Studies of the Excited States of p-Cyanophenylalanine and Comparisons with the Natural Amino Acids Phenylalanine and Tyrosine.-Singlet-Triplet Separations of Di-radicals Treated by the DEA/DIP-EOM-CCSD Methods.- Performance of Density Functionals for Computation of Core Electron Binding Energies in First-row Hydrides and Glycine.- Why Edge Inversion? Theoretical Characterization of the Bonding in the Transition States for Inversion in FnNH(3-n) and FnPH(3-n) (n=0-3).-Wave Function Analysis with Shavitt Graph Density in the Graphically Contracted Function Method.- Aspects of Size-extensivity in Unitary Group Adapted Multi-Reference Coupled Cluster Theories: The Role of Cumulant Decomposition of Spin-free Reduced Density Matrices.- Biconfluent Heun equation in quantum chemistry: Harmonium and related systems.-Spin-Orbit DFT with Analytic Gradients and Applications to Heavy Element Compounds.-Construction of complex STO-NG basis sets by the method of least squares and their applications.-Massively Parallel Spin-Orbit Configuration Interaction.-A comparison of singlet and triplet states for one- and two- dimensional graphene nanoribbons using multireference theory.-Atomic Three- and Four-Body Recurrence Formulas and Related Summations.-Effects of the second hydration shell on excited-state multiple proton transfer: Dynamics simulations of 7-azaindole: (H2O)1-5 clusters in the gas phase.-Heats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theories.-SDS: The `static-dynamic-static' framework for strongly correlated electrons.-Trihalide cations MF3+, MCl3+ and MBr3+, M=B, Al, Ga: Pseudo Jahn-Teller coupling, electronic spectra, and ionization potentials of MX3.-Finite-temperature full configuration interaction.-Mechanisms of f-f Hypersensitive Transition Intensities of Lanthanide Trihalide Molecules: A Spin-Orbit Configuration Interaction Study.-Loss of a C2Hn fragment from pyrene and circumcoronene.- Quantum chemical characterization of the X(¹A₁), a(3B₁), A(¹B₁) and B(2¹A₁) states of diiodomethylene and the enthalpies of formation of diiodomethylene, iodomethylene and iodomethylidyne.-A Hirshfeld interpretation of the charge, spin distribution and polarity of the dipole moment of the open shell (triplet sigma minus) phosphorous halides: PF and PCl.-Efficient evaluation of exchange integrals by means of Fourier transform of the 1/r operator and its numerical quadrature.- Anomeric Effects in Fluoro and Trifluoromethyl Piperidines: A Computational Study of Conformational Preferences and Hydration.-The Wuppertal Multireference Configuration Interaction (MRD-CI) Program System.-σ-σ and σ-π Pnicogen Bonds in Complexes H₂XP: PCX, for X = F, Cl, OH, NC, CN, CCH, CH₃, and H.-Unitary group approach to the many-electron correlation problem: Spin-dependent operators.


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Product Details
  • ISBN-13: 9783662516706
  • Publisher: Createspace Independent Pub
  • Binding: Paperback
  • Height: 279 mm
  • No of Pages: 359
  • Series Title: Highlights in Theoretical Chemistry
  • Sub Title: A Memorial Festschrift from Theoretical Chemistry Accounts
  • Width: 210 mm
  • ISBN-10: 3662516705
  • Publisher Date: 23 Aug 2016
  • Edition: Softcover reprint of the original 1st ed. 2016
  • Language: English
  • Returnable: Y
  • Spine Width: 19 mm
  • Weight: 829 gr


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