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Partitioning of the molecular density matrix over atoms and bonds
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- Journal Article
- A1
- open access
Communication: Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors
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Exact ionization potentials from wavefunction asymptotics : the extended Koopmans' theorem, revisited
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The electronegativity equalization method and the split charge equilibration applied to organic systems: Parametrization, validation, and comparison
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Normal modes for large molecules with arbitrary link constraints in the mobile block Hessian approach