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Beskrivning
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.
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.
