Results 21 to 30 of about 5,247 (193)
Crystals, 2020 An organic supramolecular salt hydrate (imidazolium:N-phthalolylglycinate:H2O; IM+-NPG−-HYD) has been examined for its charge-transfer (CT) characteristics. Accordingly, IM+−NPG−−HYD has been characterized thoroughly using various
Mohammad Usman +4 more
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, 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
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Orbital: The Electronic Journal of Chemistry, 2009 We have performed a detailed theoretical study in order to understand the charge density topology of the C2H4O···C2H2 and C2H4S···C2H2 heterocyclic hydrogen-bonded complexes. Through the calculations derived from
Boaz Galdino Oliveira +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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DFT/QTAIM analysis of favipiravir adsorption on pristine and silicon doped C20 fullerenes
Main Group Metal Chemistry, 2019 Fullerenes have received attentions due to their versatile properties. Molecular structures and electronic properties namely binding energy, band gap, electrophilicity index and molecular topological analysis were studied for undoped and silicon doped ...
Alver Özgür +3 more
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NNAIMQ: A neural network model for predicting QTAIM charges
The Journal of Chemical Physics, 2022 Atomic charges provide crucial information about the electronic structure of a molecular system. Among the different definitions of these descriptors, the one proposed by the Quantum Theory of Atoms in Molecules (QTAIM) is particularly attractive given its invariance against orbital transformations although the computational cost associated with their ...
Miguel Gallegos +2 more
openaire +3 more sources
, 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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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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Chemical Physics Impact, 2023 Nitrogen and hydrogen binding in three types of Peters systems (borane, alkyl, and silyl) is investigated in this work. Peters systems are studied in the perspective of an environmentally friendly ammonia synthesis alternative to the Haber-Bosch process.
Andrej Hlinčík +2 more
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Crystals, 2020 The Zn(II) complex of salen-like scaffold [Zn(sal)](H2O) was synthesized and characterized by elemental analysis, IR, UV–Vis, and 1H-NMR spectroscopic techniques. The structure of complex was confirmed by single crystal X-ray diffraction studies.
Mohammad Usman +7 more
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