High-throughput quantum theory of atoms in molecules (QTAIM) for geometric deep learning of molecular and reaction properties [PDF]
Digital DiscoveryQTAIM coupled to graph neural networks can improve model performance and generalizability.
Santiago Vargas +2 more
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The two-component quantum theory of atoms in molecules (TC-QTAIM): the unified theory of localization/delocalization of electrons, nuclei, and exotic elementary particles [PDF]
Theoretical Chemistry Accounts, 2013 36 pages, 5 figures, supporting ...
Mohammad Goli, Shant Shahbazian
exaly +6 more sources
Physical Nature of Interactions in ZnIIComplexes with 2,2′-Bipyridyl: Quantum Theory of Atoms in Molecules (QTAIM), Interacting Quantum Atoms (IQA), Noncovalent Interactions (NCI), and Extended Transition State Coupled with Natural Orbitals for Chemical Valence (ETS-NOCV) Comparative Studies [PDF]
The Journal of Physical Chemistry A, 2013 In the present account factors determining the stability of ZnL, ZnL2, and ZnL3 complexes (L = bpy, 2,2′-bipyridyl) were characterized on the basis of various techniques: the quantum theory of atoms in molecules (QTAIM), energy decomposition schemes based on interacting quantum atoms (IQA), and extended transition state coupled with natural orbitals ...
Ignacy Cukrowski +2 more
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Lewis Acid Properties of Tetrel Tetrafluorides—The Coincidence of the σ-Hole Concept with the QTAIM Approach [PDF]
Crystals, 2017 Tetrel bond is analysed for a series of ZF4 (Z = C, Si, Ge) complexes with one and two NH3 or AsH3 ligands. The MP2/aug-cc-pVTZ calculations were performed and supported by results of the Quantum Theory of “Atoms in Molecules” (QTAIM) and the Natural ...
Sławomir J. Grabowski
doaj +6 more sources
Anais do VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular, 2020 Propranolol, ((R,S)-1-iso-propylamino-3-(1-naphthoxy)-2-propanol), is a β-adrenergic antagonist and is commercially available as a racemic mixture. Only the S-enantiomer has the desired therapeutic effect. Therefore, many researchers have been working on strategies to obtain S-propranolol with high enantiomeric purity.
David A. Rincón +2 more
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Interacting Quantum Atoms Analysis of Covalent and Collective Interactions in Single Elongated Carbon–Carbon Bonds [PDF]
MoleculesChemical bonds among carbon atoms are central to chemistry. A general working principle regarding these interactions is that these contacts become stronger as the carbon atoms become closer to each other. Nevertheless, there are long, yet strong single C–
Antonio Bonesana-Espinoza +4 more
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Bulletin of the Chemical Society of Ethiopia, 2017 The theoretical calculations of the complexes formed by pyrazine (PZ) with hypohalous acids (HOX; X= F, Cl, Br and I) have been carried out at the MP2/6-311++G(2d,2p) computational level. PZ and HOX molecules could have three different types of interactions including hydrogen bond (N∙∙∙H) and halogen bonds (N∙∙∙X, p∙∙∙X). The nature of halogen atom has
Abedien Zabardasti +2 more
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RSC Advances, 2017 Large water clusters are of particular interest because of their connection to liquid water and the intricate hydrogen bonding networks they possess.
Avijit Rakshit +3 more
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Journal of Molecular Modeling, 2010 Topological analysis based on DFT calculations regarding proton transfer reaction in salicylideneaniline (SA) was performed to scrutinize possible changes in the intramolecular H-bond, π-electron delocalization and aromaticity levels of certain fragments.
Hasan Karabıyık +3 more
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Special issue: Philosophical aspects and implications of the quantum theory of atoms in molecules (QTAIM) [PDF]
Foundations of Chemistry, 2013 Chérif F. Matta
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