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QTAIM
Description:
A quantum-chemical method that analyzes electron density and its topology to characterize chemical bonding and interactions in molecules.
Primary topic:
Crystallography and molecular interactions (25%)
Related topics:
Crystallography and molecular interactions (25%),
Advanced Chemical Physics Studies (18%)
OpenAlex ID:
keywords/qtaim
What is NBO analysis and how is it useful?
2016
·
F. Weinhold
, C.R. Landis
, et al.
·
International Reviews in Physical Chemistry
·
958
Critic2: A program for real-space analysis of quantum chemical interactions in solids
2013
·
A. Otero-de-la-Roza
, Erin R. Johnson
, et al.
·
Computer Physics Communications
·
837
Hydrogen bonding in ionic liquids
2015
·
Patricia A. Hunt
, Claire R. Ashworth
, et al.
·
Chemical Society Reviews
·
836
Stabilité structurelle et morphogenèse
1974
·
René Thom
·
Poetics
·
833
Experimental Electron Density Analysis of Mn 2 (CO) 10 : Metal−Metal and Metal−Ligand Bond Characterization
2000
·
Riccardo Bianchi
, Giuliana Gervasio
, et al.
·
Inorganic Chemistry
·
476
Revealing non-covalent interactions in solids: NCI plots revisited
2012
·
Alberto Otero-de-la-Roza
, Erin R. Johnson
, et al.
·
Physical Chemistry Chemical Physics
·
399
CH/π interaction: Implications in organic chemistry
1989
·
Motomiro Nishio
, Minoru Hirota
·
Tetrahedron
·
381
Halogen bonding in metal–organic–supramolecular networks
2009
·
Roberta Bertani
, Paolo Sgarbossa
, et al.
·
Coordination Chemistry Reviews
·
364
Structural aspects of metal complexes with some tetradentate schiff bases
1972
·
M. Calligaris
, G. Nardin
, et al.
·
Coordination Chemistry Reviews
·
231
A high performance grid-based algorithm for computing QTAIM properties
2009
·
Juan I. Rodríguez
, Richard F.W. Bader
, et al.
·
Chemical Physics Letters
·
185
Chemical Bonds without “Chemical Bonding”? A Combined Experimental and Theoretical Charge Density Study on an Iron Trimethylenemethane Complex
2006
·
Louis J. Farrugia
, Cameron Evans
, et al.
·
The Journal of Physical Chemistry A
·
171
First-Principles Calculations and Electron Density Topological Analysis of Covellite (CuS)
2014
·
A. Morales-García
, Antonio Lenito Soares
, et al.
·
The Journal of Physical Chemistry A
·
168
Estimating the energy of intramolecular hydrogen bonds from 1 H NMR and QTAIM calculations
2016
·
Andrei V. Afonin
, Alexander V. Vashchenko
, et al.
·
Organic & Biomolecular Chemistry
·
159
Hydrogen and halogen bonds are ruled by the same mechanisms
2013
·
Sławomir J. Grabowski
·
Physical Chemistry Chemical Physics
·
153
Significance of hydrogen bonding and other noncovalent interactions in determining octahedral tilting in the CH3NH3PbI3 hybrid organic-inorganic halide perovskite solar cell semiconductor
2019
·
Pradeep R. Varadwaj
, Arpita Varadwaj
, et al.
·
Scientific Reports
·
152
PDF
Probing the biological activity of isatin derivatives against human lung cancer A549 cells: Cytotoxicity, CT-DNA/BSA binding, DFT/TD-DFT, topology, ADME-Tox, docking and dynamic simulations
2025
·
Mehran Feizi-Dehnayebi
, Ghodsi Mohammadi Ziarani
, et al.
·
Journal of Molecular Liquids
·
143
Intermolecular CH···O/N H-bonds in the biologically important pairs of natural nucleobases: a thorough quantum-chemical study
2013
·
Ol’ha O. Brovarets’
, Yevgen P. Yurenko
, et al.
·
Journal of Biomolecular Structure and Dynamics
·
137
Relation between bond order and delocalization index of QTAIM
2008
·
Caio L. Firme
, O.A.C. Antunes
, et al.
·
Chemical Physics Letters
·
124
Structural and electronic analysis of the atomic scale nucleation of Ag on α-Ag2WO4 induced by electron irradiation
2014
·
Juan Andrés
, Lourdes Gracia
, et al.
·
Scientific Reports
·
119
PDF
Synthesis and characterization of P 2 N 3 − : An aromatic ion composed of phosphorus and nitrogen
2015
·
Alexandra Velian
, Christopher C. Cummins
·
Science
·
117
Adsorption behaviour of metronidazole drug molecule on the surface of hydrogenated graphene, boron nitride and boron carbide nanosheets in gaseous and aqueous medium: A comparative DFT and QTAIM insight
2020
·
Md. Rakib Hossain
, Md. Mehade Hasan
, et al.
·
Physica E Low-dimensional Systems and Nanostructures
·
112
C-F...π, F...H, and F...F intermolecular interactions and F-aggregation: Role in crystal engineering of fluoroorganic compounds
2009
·
T. V. Rybalova
, I. Yu. Bagryanskaya
·
Journal of Structural Chemistry
·
112
All-Metal Aromaticity: Revisiting the Ring Current Model among Transition Metal Clusters
2013
·
Zahra Badri
, Shubhrodeep Pathak
, et al.
·
Journal of Chemical Theory and Computation
·
109
Electrophilic–Nucleophilic Dualism of Nickel(II) toward Ni···I Noncovalent Interactions: Semicoordination of Iodine Centers via Electron Belt and Halogen Bonding via σ-Hole
2017
·
Zarina M. Bikbaeva
, Daniil M. Ivanov
, et al.
·
Inorganic Chemistry
·
108
Red- and Blue-Shifted Hydrogen Bonds: the Bent Rule from Quantum Theory of Atoms in Molecules Perspective
2011
·
Sławomir J. Grabowski
·
The Journal of Physical Chemistry A
·
108
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Works count:
2,656
Citation count:
34,130
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