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PPV polymerization through the Gilch route: diradical character of monomers
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- Conference Paper
- P1
- open access
Normal mode analysis of macromolecular systems with the mobile block Hessian method
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Stockholder projector analysis: a Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors
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Efficient calculation of QM/MM frequencies with the mobile block hessian
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Atomic velocity projection method: a new analysis method for vibrational spectra in terms of internal coordinates for a better understanding of zeolite nanogrowth
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The significance of parameters in charge equilibration models
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Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron density
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Comparative study of various normal mode analysis techniques based on partial Hessians
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Partitioning of the molecular density matrix over atoms and bonds
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- Conference Paper
- C3
- open access
Efficient calculation of QM/MM frequencies with the Mobile Block Hessian