Relevant bibliographies by topics / QTAIM analysis

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  1. Journal articles
  2. Dissertations / Theses
  3. Book chapters
  4. Conference papers

Academic literature on the topic 'QTAIM analysis'

Author: Grafiati
Published: 4 June 2025
Last updated: 1 August 2025

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Journal articles on the topic "QTAIM analysis"

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Werstiuk, Nick H. "The 9-barbaralyl and related C9H9+ carbocations — A QTAIM-DI-VISAB computational study." Canadian Journal of Chemistry 88, no. 11 (2010): 1195–204. http://dx.doi.org/10.1139/v10-131.

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QTAIM-DI-VISAB analyses were used to characterize the bonding of the 9-barbaralyl cation, related C9H9+ cations, and rearrangement transition states. These analyses involved obtaining quantum theory of an atom in a molecule (QTAIM) molecular graphs and delocalization indexes (DIs) that were correlated with visualization of the proximities of atomic basins (VISAB). This study provides new insights into the bonding of these species and cements the QTAIM-DI-VISAB analysis as a method of choice for establishing the nature of the bonding in so-called nonclassical carbocations, while obviating the n
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Vega, D., and D. Almeida. "AIM-UC: An application for QTAIM analysis." Journal of Computational Methods in Sciences and Engineering 14, no. 1-3 (2014): 131–36. http://dx.doi.org/10.3233/jcm-140491.

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Love, Ian. "A QTAIM analysis of Cl,O bonds." Computational and Theoretical Chemistry 985 (April 2012): 23–29. http://dx.doi.org/10.1016/j.comptc.2012.01.029.

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Grabowski, Sławomir J. "Non-covalent interactions – QTAIM and NBO analysis." Journal of Molecular Modeling 19, no. 11 (2012): 4713–21. http://dx.doi.org/10.1007/s00894-012-1463-7.

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Malček, Michal, Lukáš Bučinský, Filipe Teixeira, and M. Natália D. S. Cordeiro. "Detection of simple inorganic and organic molecules over Cu-decorated circumcoronene: a combined DFT and QTAIM study." Physical Chemistry Chemical Physics 20, no. 23 (2018): 16021–32. http://dx.doi.org/10.1039/c8cp02035c.

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Usman, Mohammad, Rais Ahmad Khan, Ali Alsalme, et al. "Structural, Spectroscopic, and Chemical Bonding Analysis of Zn(II) Complex [Zn(sal)](H2O): Combined Experimental and Theoretical (NBO, QTAIM, and ELF) Investigation." Crystals 10, no. 4 (2020): 259. http://dx.doi.org/10.3390/cryst10040259.

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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. In the complex, Zn (II) was placed in the inner N2O2 compartment of the salen scaffold in square planar geometry and crystallized in the monoclinic space group P21/n. DFT and TDDFT calculations were performed to reproduce the experimentally observed structural and spectroscopic (IR and UV–vis) findings. The bonding of the Zn(II) framework in the [Zn(s
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Sosa-Rivadeneyra, Martha V., Perumal Venkatesan, Fermin Flores-Manuel, et al. "Quantitative analysis of intermolecular interactions in cocrystals and a pair of polymorphous cocrystal hydrates from 1,4-dihydroquinoxaline-2,3-dione and 1H-benzo[d]imidazol-2(3H)-one with 2,5-dihydroxy-1,4-benzoquinones: a combined X-ray structural and theoretical analysis." CrystEngComm 22, no. 40 (2020): 6645–60. http://dx.doi.org/10.1039/d0ce01056a.

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Korabel'nikov, Dmitry V., and Yuriy N. Zhuravlev. "The nature of the chemical bond in oxyanionic crystals based on QTAIM topological analysis of electron densities." RSC Advances 9, no. 21 (2019): 12020–33. http://dx.doi.org/10.1039/c9ra01403a.

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Panini, Piyush, Rajesh G. Gonnade, and Deepak Chopra. "Experimental and computational analysis of supramolecular motifs involving Csp2(aromatic)–F and CF3groups in organic solids." New Journal of Chemistry 40, no. 6 (2016): 4981–5001. http://dx.doi.org/10.1039/c5nj03211c.

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Gunawan, Untung, Slamet Ibrahim, Atthar Luqman Ivansyah, and Sophi Damayanti. "Theoretical insight and molecular recognition of fluconazole molecularly imprinted polymers: a combined computational and experimental analysis." RSC Advances 15, no. 24 (2025): 19158–75. https://doi.org/10.1039/d5ra03211c.

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Analysis of fluconazole and 39 monomers for MIP design showed 2-acrylamido-1-ethanesulfonic acid as the optimal monomer in chloroform. QTAIM, NBO, and NCI-RDG analyses revealed the key hydrogen bond between H51 and N33 in the complex formation.
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Dissertations / Theses on the topic "QTAIM analysis"

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Amaouch, Mohamed. "Applications des approches topologiques ELF et QTAIM dans un contexte quasirelativiste à 2 composantes." Thesis, Paris 6, 2016. http://www.theses.fr/2016PA066496/document.

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Cette thèse traite de l'application des approches topologiques de la liaison chimique à des systèmes contenant des éléments lourds sujets aux effets relativistes, notamment ceux dépendant du spin. Elle présente deux volets principaux : (i) l'évaluation des effets du couplage spin-orbite (SO) sur la structure électronique à l'aide d'une analyse combinée des propriétés de la fonction ELF et de l'approche QTAIM en deux composantes et (ii) la rationalisation des distorsions structurales pour des molécules impliquant des éléments lourds et le rôle du couplage SO dans ces distorsions. Nous avons pu
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Baranov, Alexey. "Chemical Bonding Analysis of Solids in Position Space." Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2015. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-180813.

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Modern solid state chemistry is inconceivable without theoretical treatment of solids thanks to the availability of efficient and accurate computational methods. Being developed mainly by physicist's community and deeply rooted in the formalism of reciprocal space, they often lack connections to familiar chemical concepts, indispensable for the chemical understanding of matter. Quantum chemical topology approach is a powerful theory able to efficiently recover chemical entities from the abstract description of a system given by its density matrices. It can be used to partition any many-elect
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Hey, Jakob. "From X-ray diffraction data annealing to comprehensive charge density analysis." Doctoral thesis, Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2013. http://hdl.handle.net/11858/00-1735-0000-0001-BBE1-7.

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Orlando, A. M. "NEW INSIGHT IN ELECTRON DENSITY AND ELECTRON SPIN DENSITY THROUGH TOPOLOGICAL DESCRIPTORS BASED ON BADER'S THEORY OF ATOM IN MOLECULES." Doctoral thesis, Università degli Studi di Milano, 2016. http://hdl.handle.net/2434/374929.

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This Ph.D. thesis is focused on the application of quantum theory of atoms in molecules (QTAIM) based chemical descriptors to challenging chemical test-cases, as well as on the development of novel topological descriptors, like the Source Function for the spin density. The thesis is organized as follows: In chapter 1 the electron density (ED) of a very unusual structural feature in a synthetic beta–sultamic analogue (DTC), has been explored by both low-T single–crystal X–ray diffraction and quantum mechanical simulations to gain insights into the subtle interplay between structure, electron d
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Merkel, Sebastian. "Structural analysis of organometallic deprotonation agents and computational studies on formally hypervalent molecules." Doctoral thesis, 2010. http://hdl.handle.net/11858/00-1735-0000-0006-B07D-1.

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Pal, Rumpa. "Addressing Subtle Physicochemical Features Exhibited by Molecular Crystals Via Experimental and Theoretical Charge Density Analysis." Thesis, 2015. https://etd.iisc.ac.in/handle/2005/3734.

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The thesis entitled “Addressing subtle physicochemical features exhibited by molecular crystals via Experimental and Theoretical Charge Density Analysis” consists of five chapters. An introductory note provides a brief description of experimental and theoretical charge density methodology, followed by its utilization in obtaining certain physical and chemical properties in molecular crystals. Chapter 1 addresses not so easily accessed molecular property arising due to electron conjugation, highlighting antiaromaticity in tetracyclones. A systematic study of six tetracyclone derivatives with
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Pal, Rumpa. "Addressing Subtle Physicochemical Features Exhibited by Molecular Crystals Via Experimental and Theoretical Charge Density Analysis." Thesis, 2015. http://etd.iisc.ernet.in/2005/3734.

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The thesis entitled “Addressing subtle physicochemical features exhibited by molecular crystals via Experimental and Theoretical Charge Density Analysis” consists of five chapters. An introductory note provides a brief description of experimental and theoretical charge density methodology, followed by its utilization in obtaining certain physical and chemical properties in molecular crystals. Chapter 1 addresses not so easily accessed molecular property arising due to electron conjugation, highlighting antiaromaticity in tetracyclones. A systematic study of six tetracyclone derivatives with
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Woińska, Magdalena. "Hirshfeld Atom Refinement of Crystal Structure and Experimental Wavefunction Fitting - Applying New Approaches in Modern Crystallography to Refinement of Diffraction Data." Doctoral thesis, 2017.

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Hirshfeld Atom Refinement of Crystal Structure and Experimental Wavefunction Fitting – Applying New Approaches in Modern Crystallography to Refinement of Diffraction DataTytuł w języku polskim:Udokładnienie struktury metodą atomów Hirshfelda i dopasowanie eksperymentalnej funkcji falowej – zastosowanie nowych technik współczesnej krystalografii w udokładnieniu danych dyfrakcyjnychPromotor:prof. dr hab. Krzysztof Woźniak, Wydział Chemii, Uniwersytet WarszawskiOgromny postęp w dziedzinie technik doświadczalnych z zakresu krystalografii rentgenowskiej, który dokonał się od czasów narodzin tej dzi
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Book chapters on the topic "QTAIM analysis"

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Shahbazian, Shant. "The MC-QTAIM: A framework for extending the “atoms in molecules” analysis beyond purely electronic systems." In Advances in Quantum Chemical Topology Beyond QTAIM. Elsevier, 2023. http://dx.doi.org/10.1016/b978-0-323-90891-7.00017-7.

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Zeghouan, Ouahida, Seifeddine Sellami, and Mohamed AbdEsselem Dems. "Strongly Fluorescent Heterocyclic Molecule: Crystallography, 3D Hydrogen-Bonded, Fluorescence Study and QTAIM/TD-DFT/MESP Theoretical Analysis." In Electron Crystallography. IntechOpen, 2020. http://dx.doi.org/10.5772/intechopen.90271.

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Conference papers on the topic "QTAIM analysis"

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Richter, Wagner Eduardo, Leonardo José Duarte, and Roy Edward Bruns. "AC/DC analysis of infrared intensities by means of QTAIM and Hirshfeld atomic charges and dipoles." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol202018.

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Infrared intensities of water were partitioned using the AC/DC analysis employing QTAIM and Hirshfeld atomic charges and dipoles. By including atomic dipoles, both models are superior to those based solely on point charges, but their descriptions of the IR intensity profiles are still remarkably different. Whereas QTAIM points towards opposite charge and dipole contributions to the dipole, Hirshfeld indicates these contributions to be aligned to one another, and this is propagated into the Atomic and Dynamic Contributions for the asymmetric stretch of water. Therefore an earlier demonstration
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Silva, Victor Hugo Malamace da, and Glaucio Braga Ferreira. "Chemical interaction study between xanthate ligand and lead (II) using NBO, EDA and QTAIM analysis." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020159.

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As a useful flotation agent, the xanthate ligand, O-alkyldithiocarbonates, has been used by different countries by its easy and inexpensive synthesis. More recently papers explored many different applications using this ligand within a complex of several metals cation. In order to study the proprieties of the lead (II) complex with such ligand, the object of this work is to provide a better understanding of the Pb-S bond using different theoretical approaches as NBO, EDA and QTAIM analysis and the influence caused by the different alkyl groups of the ligand. By an optimized structure, the NBO
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Costa, Rogério F., Antônio S. N. Aguiar, Igor D. Borges, et al. "The influence of Chloride Shift Position on hydroxychlorochalcone." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol202037.

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This work describes molecular structures of chalcones 2'-Hydroxy-4',6'-dimethyl-2-chlorochalcone and 2'-Hydroxy-4',6'-dimethyl-4-chlorochalcone and overlap of these structures in order to detect the change in planarity. The Hirshfeld Surface analysis to investigate when the position of the atom the chlorine in the aromatic ring is changed and how does this change influence in the properties of the organic compound. The geometric molecular were obtained through the DFT/M06-2X/6-311++G(2d, 2p) theory level. Frontier Molecular Orbital, NBO and MEP map were determined, in order to observe the info
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Camargo, Lilian Tatiane F. de M., and Ademir J. Camargo. "Estudo Teórico do Mecanismo de Complexação do Íon Cobalto II com a Glucosamina Usando Dinâmica Molecular de Car-Parrinello." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol202091.

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Cobalt II is essential for the body and is one of the components of vitamin B12. However, in excess, it is toxic. It is present in various industrial and nuclear reactor waste; removing it is necessary. Among the various processes for removing heavy metals from wastewater, adsorption stands out, economical, easy to apply, and efficient. Modified chitosan has shown promise in the adsorption of cobalt II from contaminated waters. Although experimental studies show cobalt II adsorption by chitosan, the adsorption mechanism by chitosan is still unclear. This work aimed to study cobalt coordination
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