Comparison of approximate intermolecular potentials for ab initio fragment calculations on medium sized N‐heterocycles
Author:
Affiliation:
1. Institute of Chemistry, Laboratory of Theoretical Chemistry ELTE Eötvös Loránd University Budapest Hungary
Funder
Nemzeti Kutatási Fejlesztési és Innovációs Hivatal
Publisher
Wiley
Subject
Computational Mathematics,General Chemistry
Link
https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26866
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1. Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes
2. Symmetry-adapted perturbation theory of intermolecular forces
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4. Molecular Orbital Studies of Hydrogen Bonds. III. C=O···H–O Hydrogen Bond in H2CO···H2O and H2CO···2H2O
5. Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory
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