Comparing Homodimer and Homotrimer Noncovalent Complexes Involving Coinage Metals: A Theoretical Perspective. [PDF]
ChemphyschemIn this study, the ability of M2 clusters (M = Cu, Ag, and Au) to form noncovalent homodimers/homotrimers has been evaluated at the RI‐PBE0‐D4/def2‐TZVPD level of theory. The results have been complemented with QTAIM, NCIplot, and EDA analyses, which helped to shed light on the physical nature of these unconventional noncovalent contacts. In this study,
Burguera S, Bauzá A.
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Deriving General Energy Predictors for Pnictogen Bonding. [PDF]
ChemistryThis study derives general energetic predictors for pure pnictogen bonds from nitrogen to bismuth based on the potential energy density at the bond critical point. The research highlights the increasing occurrence of secondary interactions for heavier elements.
Langwald J, Frontera A.
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The MC-QTAIM: A framework for extending the atoms in molecules analysis beyond purely electronic systems [PDF]
, 2022 The quantum theory of atoms in molecules, QTAIM, is employed to identify AIM and quantify their interactions through the partitioning of molecule into atomic basins in the real space and it is confined only to the purely electronic systems composed of ...
Shahbazian, Shant, Shant Shahbazian
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DMSO clusters: QTAIM analysis dataset
, 2022 The data contains the QTAIM properties of the DMSO clusters. Critical points and their related properties are provided in the attached spreadsheet excel file.THIS DATASET IS ARCHIVED AT DANS/EASY, BUT NOT ACCESSIBLE HERE.
Malloum, A (via Mendeley Data) +1 more
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QTAIM based descriptors for the classification of acrylates
Theoretical Chemistry Accounts, 2023 AbstractAcrylates are used in cosmetics, orthopedics, paints, coatings, adhesives, textiles, and biomedical applications such as contact lenses and bone cements. However, some acrylates are mutagenic and the aim of this article is to explain the mutagenicity in terms of the atomic population redistribution in the molecule using two new descriptors ...
David A. Rincón +3 more
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High-throughput Quantum Theory of Atoms in Molecules (QTAIM) for Geometric Deep Learning of Molecular and Reaction Properties [PDF]
We present a package, Generator, for geometric molecular property prediction based on topological features of quantum mechanical electron density. Generator computes Quantum Theory of Atoms in Molecules (QTAIM) features, at density functional theory (DFT)
Winston , Gee +2 more
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Orbital: The Electronic Journal of Chemistry, 2017 A theoretical study of the structural parameters, electronic properties and vibration modes of the C2H4O∙∙∙HOCl and C2H5N∙∙∙HOCl complexes. The great particularity of these complexes is the O–Cl s-hole, which is considered a proton donor center due to ...
Boaz Galdino de Oliveira
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Prediction of Redox Potentials, Electronic Properties, and Spectroscopic Characteristics of Hydrogen Atoms Covalently Bonded to Palladium [PDF]
Hydrogen, Fuel Cell & Energy StorageVarious properties of hydrogen atoms covalently bonded to palladium are predicted for four states of molecular palladium hydride including singlet neutral, triplet neutral, cation, and anion PdH2.
Azadeh Khademi +2 more
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(Ro)vibrational Spectroscopic Constants, Lifetime and QTAIM Evaluation of Fullerene Dimers Stability
Molecules, 2023 The iconic caged shape of fullerenes gives rise to a series of unique chemical and physical properties; hence a deeper understanding of the attractive and repulsive forces between two buckyballs can bring detrimental information about the structural ...
Rodrigo A. Lemos Silva +6 more
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QTAIM-Based Local Potential Energy Model: Applications and Limitations to Quantify the Binding Energy of Intra/intermolecular Interactions [PDF]
, 2020 In previous work, we developed the local potential energy model, LPE, based on the electrostatic force and QTAIM topological data to quantify classical hydrogen bond energies.
CAIO, FIRME
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