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1956 | 1 |
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The following term was not found in PubMed: Endijs
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endows bader
(11 results)?
TWOE Code: An Efficient Tool for Explicit Partition of Coupled Cluster and Configuration Interaction Energies into Atomic and Diatomic Contributions.
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 …
Experimental and Theoretical Survey of Intramolecular Spodium Bonds/σ/π-Holes and Noncovalent Interactions in Trinuclear Zn(II)-Salen Type Complex with OCN- Ions: A Holistic View in Crystal Engineering.
Majumdar D, Frontera A, Roy S, Sutradhar D.
Majumdar D, et al.
ACS Omega. 2023 Dec 19;9(1):1786-1797. doi: 10.1021/acsomega.3c08422. eCollection 2024 Jan 9.
ACS Omega. 2023.
PMID: 38222609
Free PMC article.
These noncovalent interactions have been thoroughly studied using density functional theory calculations at the RI-BP86[2]-D3[3]/def2-TZVP level of theory that characterizes the nature of SpBs, including the Baders quantum theory of atoms-in-molecules "QTAIM", molecular el …
These noncovalent interactions have been thoroughly studied using density functional theory calculations at the RI-BP86[2]-D3[3]/def2-TZVP l …
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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 …
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[5th Conference on balneotherapy, climatotherapy and rehabilitation in health resort Igls (Tirol) and in Solbad Hall (Tirol)].
EIGELSREITER H.
EIGELSREITER H.
Wien Med Wochenschr. 1956 Mar 3;106(9):187-8.
Wien Med Wochenschr. 1956.
PMID: 13325465
German.
No abstract available.
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