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How to compute the Fukui matrix and function for systems with (quasi-)degenerate states
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A new mean-field method suitable for strongly correlated electrons : computationally facile antisymmetric products of nonorthogonal geminals
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Hirshfeld-E partitioning: AIM charges with an improved trade-off between robustness and accurate electrostatics
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Atomic charges and the electrostatic potential are ill-defined in degenerate ground states
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Multicenter bonding in ditetracyanoethylene dianion: a simple aromatic picture in terms of three-electron bonds
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Statistical validation of absolute configuration assignment in vibrational optical activity
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Performance of DFT methods in momentum space : quantum similarity measures versus moments of momentum
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Governing parameters of long-range intramolecular S-to-N acyl transfers within (S)-acyl isopeptides
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- Journal Article
- A1
- open access
Assessment of atomic charge models for gas-phase computations on polypeptides
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Automated parametrization of AMBER force field terms from vibrational analysis with a focus on functionalizing dinuclear zinc(II) scaffolds
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Ab initio parametrized force field for the flexible metal-organic framework MIL-53(Al)
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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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Normal mode analysis in zeolites: toward an efficient calculation of adsorption entropies
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The significance of parameters in charge equilibration models