Results 11 to 20 of about 3,461 (198)

High-throughput quantum theory of atoms in molecules (QTAIM) for geometric deep learning of molecular and reaction properties [PDF]

Digital Discovery
QTAIM coupled to graph neural networks can improve model performance and generalizability.
Santiago Vargas, Winston Gee, Anastassia Alexandrova   +2 more
core   +4 more sources

Halogen and Hydrogen Bonding in Halogenabenzene/NH₃ Complexes Compared Using Next-Generation QTAIM [PDF]

Molecules, 2019
Next-generation quantum theory of atoms in molecules (QTAIM) was used to investigate the competition between hydrogen bonding and halogen bonding for the recently proposed (Y = Br, I, At)/halogenabenzene/NH3 complex. Differences between using the SR-ZORA
Shuman Li, Tianlv Xu, Tanja van Mourik, Herbert Früchtl, Steven R. Kirk, Samantha Jenkins   +5 more
doaj   +2 more sources

QTAIM Based Computational Assessment of Cleavage Prone Bonds in Highly Hazardous Pesticides

Toxics
Highly Hazardous Pesticides (HHPs) pose severe risks to human health and the environment, making it essential to understand their molecular stability and degradation pathways. In this study, the Quantum Theory of Atoms in Molecules (QTAIM) was applied to
Andrés Aracena, Sebastián Elgueta, Sebastián Pizarro, César Zúñiga   +3 more
doaj   +2 more sources

Role of Basic Surface Groups of Activated Carbon in Chlordecone and β-Hexachlorocyclohexane Adsorption: A Molecular Modelling Study

Molecules, 2021
The influence of nitrogen-containing surface groups (SGs) onto activated carbon (AC) over the adsorption of chlordecone (CLD) and β-hexachlorocyclohexane (β-HCH) was characterized by a molecular modelling study, considering pH (single protonated SGs) and
Kenia Melchor-Rodríguez, Chayan Carmenate-Rodríguez, Anthuan Ferino-Pérez, Sarra Gaspard, Ulises J. Jáuregui-Haza   +4 more
doaj   +1 more source

Theoretical Investigation of Amantadine Adsorption on Sc-, Ti-, and Zn-Boron Nitride Nanosheets: DFT, NBO, and QTAIM [PDF]

Nanochemistry Research, 2023
In this work, the potentials of Sc-, Ti-, and Zn-doped BN nanosheets for adsorbing and detecting the amantadine drug were studied by using density functional theory (DFT), natural bond orbital (NBO), and quantum theory of atoms in molecules (QTAIM).
Ebrahim Saedi khosroshahi, Ladan Edjlali, Farnaz Behmagham, Mirzaagha Babazadeh, Elnaz Ghasemi   +4 more
doaj   +1 more source

Electron Density Geometry and the Quantum Theory of Atoms in Molecules [PDF]

, 2021
A novel form of charge density analysis, that of isosurface curvature redistribution, is formulated and applied to the toy problem of carbonyl oxygen activation in formaldehyde.
Wilson, Timothy R, Anastassia, Alexandrova, Eberhart, ME, Alexandrova, Anastassia N, Mark, Eberhart, Timothy, Wilson   +5 more
core   +1 more source

Lewis Acid Properties of Tetrel Tetrafluorides—The Coincidence of the σ-Hole Concept with the QTAIM Approach

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   +1 more source

On the Importance of Halogen Bonding Interactions in Two X-ray Structures Containing All Four (F, Cl, Br, I) Halogen Atoms

Crystals, 2021
This manuscript reports the synthesis and X-ray characterization of two octahydro-1H-4,6-epoxycyclopenta[c]pyridin-1-one derivatives that contain the four most abundant halogen atoms (Ha) in the structure with the aim of studying the formation of Ha···Ha
Dmitriy F. Mertsalov, Rosa M. Gomila, Vladimir P. Zaytsev, Mikhail S. Grigoriev, Eugeniya V. Nikitina, Fedor I. Zubkov, Antonio Frontera   +6 more
doaj   +1 more source

The MC-QTAIM: A framework for extending the atoms in molecules analysis beyond purely electronic systems

, 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
core   +1 more source

Cooperation of Peripheral Hydrogen Atoms for the Stabilization of Aachno-pentaborane (11) with Small Molecules: Hydrogen Bonds and Dihydrogen Bonds

Orbital: The Electronic Journal of Chemistry, 2023
Post-Hartree-Fock calculations performed at the MP2/aug-cc-pVDZ level of theory has been used to analyze the formation of intermolecular complexes between B5H11 and W = CO, NCH, NH3, H2O or HOCH3.
Maryam Salehnassaj, Mohsen Nikoorazm, Abedien Zabardasti, Hamid Goudarziafshar, Boaz Galdino Oliveira   +4 more
doaj   +1 more source