|Item||:||Isaiah Shavitt: A Memorial Festschrift from Theoretical Chemistry Accounts [Hardcover]|
|Price||:||$199.99 (see below)|
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.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 l3=
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