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Filters applied: . Clear all The following term was not found in PubMed: Endijs
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Did you mean endows bader (7 results)?
TWOE Code: An Efficient Tool for Explicit Partition of Coupled Cluster and Configuration Interaction Energies into Atomic and Diatomic Contributions.
Polestshuk P. Polestshuk P. J Phys Chem A. 2021 Apr 22;125(15):3198-3207. doi: 10.1021/acs.jpca.1c00675. Epub 2021 Apr 13. J Phys Chem A. 2021. PMID: 33848147
Two schemes were employed for atomic partition of molecules: the Baders approach and planes dissection. Influence of dynamical correlation effects on atomic energy components was analyzed in detail. ...
Two schemes were employed for atomic partition of molecules: the Baders approach and planes dissection. Influence of dynamical correl …
Structural and electronic properties of Z isomers of (4α→6´´,2α→O→1´´)-phenylflavans substituted with R = H, OH and OCH₃ calculated in aqueous solution with PCM solvation model.
Lobayan RM, Bentz EN, Jubert AH, Pomilio AB. Lobayan RM, et al. J Mol Model. 2012 Apr;18(4):1667-76. doi: 10.1007/s00894-011-1188-z. Epub 2011 Aug 3. J Mol Model. 2012. PMID: 21811777
Electronic distributions were analyzed at a better calculation level, thus improving the basis set (6-311++G). A topological study based on Baders theory (atoms in molecules) and natural bond orbital (NBO) framework was performed. ...
Electronic distributions were analyzed at a better calculation level, thus improving the basis set (6-311++G). A topological study based on …