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Analysis of the Interaction Between the $ C_{20} $ Cage and cis-$ Ptcl_{2} $($ NH_{3} $)2: A DFT Investigation of the Solvent Effect, Structures, Properties, and Topologies
Online Contents | 2018|Keywords: quantum theory of atoms in molecules (QTAIM) -
Complexation of Mono-anionic Bidentate Ligand Dithiocarbamate with σ-Aromatic $ M_{3} $+ Clusters: A DFT Study
Online Contents | 2021|Keywords: Quantum Theory of Atoms-in-Molecules -
An energy partition method based on localized molecular orbitals
Elsevier | 2014|Keywords: Quantum theory of atoms in molecules -
An Examination of the Electron Densities in a Series of Tripodal Cobalt Complexes Bridged by Magnesium, Calcium, Strontium, and Barium †
Free accessDOAJ | 2018|Keywords: quantum theory of atoms in molecules (QTAIM) -
Exploring the Efficiency of Algerian Kaolinite Clay in the Adsorption of Cr(III) from Aqueous Solutions: Experimental and Computational Insights
Free accessDOAJ | 2024|Keywords: quantum theory of atoms in molecules (QTAIM) -
DFT and QTAIM Study of Intramolecular and Intermolecular Fe–$ H^{δ−} $···$ H^{δ+} $–O Dihydrogen Bonds
Online Contents | 2012|Keywords: Quantum theory of atoms in molecules -
Back Cover: A Full Topological Analysis of Unstable and Metastable Bond Critical Points (ChemPhysChem 1/2015)
Wiley | 2015|Keywords: quantum theory of atoms in molecules -
Host–Guest Inclusion Systems of Vanillic Acid into α-Cyclodextrin: Structures, Electronic Properties, QTAIM, NCI and IGM Analyses with Dispersion Corrected Calculations
Taylor & Francis Verlag | 2024|Keywords: quantum theory of atoms in molecules -
Topological analysis of the metal-metal bond: A tutorial review
Elsevier | 2017|Keywords: Quantum theory of atoms in molecules -
Molecular structure and character of bonding of mono and divalent metal cations ($ Li^{+} $, $ Na^{+} $, $ K^{+} $, $ Mg^{2+} $, $ Ca^{2+} $, $ Zn^{2+} $, and $ Cu^{+} $) with guanosine: AIM and NBO analysis
Online Contents | 2011|Keywords: Quantum theory of atoms in molecules (QTAIM) -
Interaction of cisplatin anticancer drug with C20 bowl: DFT investigation
IOS Press | 2021|Keywords: quantum theory of atoms in molecules (QTAIM) analysis -
The reaction path of cyclooctatetraene dimerization revisited
Wiley | 2022|Keywords: quantum theory of atoms in molecules -
Theoretical Hydrogen‐Bonding Analysis for Assessment of Physical Stability of Pharmaceutical Solid Forms
Wiley | 2016|Keywords: Quantum Theory of Atoms In Molecules -
Tetrel Interactions from an Interacting Quantum Atoms Perspective
Free accessDOAJ | 2019|Keywords: quantum theory of atoms in molecules -
Behavior of the E–E’ Bonds (E, E’ = S and Se) in Glutathione Disulfide and Derivatives Elucidated by Quantum Chemical Calculations with the Quantum Theory of Atoms-in-Molecules Approach
Free accessDOAJ | 2018|Keywords: quantum theory of atoms-in-molecules (QTAIM) -
Synthesis and properties of novel reusable nano-ordered KIT-5-N-sulfamic acid as a heterogeneous catalyst for solvent-free synthesis of 2,4,5-triaryl-1 H-imidazoles
Online Contents | 2016|Keywords: quantum theory of atoms in molecules -
Use of tetraphenyl (hydroxyl) imidazole for colorimetric detection of iodide: Optical properties, computational characterizations, NBO, QTAIM, and NCI-RDG analyses
Elsevier | 2022|Keywords: Quantum theory of atoms in molecules -
Are metals made from molecules?
Online Contents | 2017|Keywords: Quantum theory of atoms in molecules -
Lewis Acid Properties of Tetrel Tetrafluorides—The Coincidence of the σ-Hole Concept with the QTAIM Approach
Free accessDOAJ | 2017|Keywords: Quantum Theory of “Atoms in Molecules” -
Experimental and Theoretical AIM and NCI Index Study of Substituted Arene Tricarbonyl Complexes of Chromium(0)
Wiley | 2016|Keywords: quantum theory of atoms in molecules
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