In: Theoretical Chemistry Accounts, 2008, vol. 119, no. 1-3, p. 113-131
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In: Chirality, 2012, vol. 24, no. 12, p. 1018–1030
We present the results of calculations of Raman optical activity spectra of sizable systems from optical tensors of the fragments, the tensors calculated by an analytic approach at the time-dependent Hartree–Fock level of theory. The analytic approach permits large basis sets which, together with the limited geometrical extent of the fragments, obviates the need for the use of London-type...
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In: Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2008, vol. 119, no. 1-3, p. 113-131
We present a procedure for the decomposition of the normal modes of a composite system, including its rotations and translations, into those of fragments. The method permits—by the cross-contraction of dyads of mass-weighted displacement vectors, without recourse to valence coordinates—the direct comparison of nuclear motions of structurally similar but otherwise arbitrary fragments of...
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