Results 11 to 20 of about 6,329 (206)
The Conceptual and Mathematical Foundations of the MC-QTAIM [PDF]
, 2022 This is a polished version of v2 ...
Shahbazian, Shant
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Identification of carbonium and carbenium ions by QTAIM [PDF]
Journal of the Brazilian Chemical Society, 2009 A ferramenta de Gassman-Fentiman da demanda crescente de eletrons foi usada para identificar ions carbenios e ions carbonios. Contudo, devido ao seu entendimento ambiguo, ela foi pivo de uma disputa historica. Nos aplicamos a metodologia da Teoria Quântica de Atomos em Moleculas - QTAIM - para caracterizar ions carbenios e ions carbonios de uma forma ...
Firme, Caio Lima +2 more
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QTAIM Based Computational Assessment of Cleavage Prone Bonds in Highly Hazardous Pesticides
ToxicsHighly 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 +3 more
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The Cis-Effect Explained Using Next-Generation QTAIM
Molecules, 2022 We used next-generation QTAIM (NG-QTAIM) to explain the cis-effect for two families of molecules: C2X2 (X = H, F, Cl) and N2X2 (X = H, F, Cl). We explained why the cis-effect is the exception rather than the rule.
Yuting Peng +7 more
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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 +5 more
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On the Physical Nature of Halogen Bonds: A QTAIM Study
The Journal of Physical Chemistry A, 2013 In this article, we report a detailed study on halogen bonds in complexes of CHCBr, CHCCl, CH2CHBr, FBr, FCl, and ClBr with a set of Lewis bases (NH3, OH2, SH2, OCH2, OH(-), Br(-)). To obtain insight into the physical nature of these bonds, we extensively used Bader's Quantum Theory of Atoms-in-Molecules (QTAIM).
Syzgantseva, Olga A. +2 more
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QTAIM analysis dataset for non-covalent interactions in furan clusters [PDF]
Data in Brief, 2022 Furan clusters are very important to understand the dynamics and properties of the furan solvent. They can be used combined with quantum cluster equilibrium theory to theoretically determine the thermodynamics properties of the furan solvent. To understand the structures of the furan clusters, one needs to understand the non-covalent interactions that ...
Alhadji Malloum, Jeanet Conradie
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Lewis Acid Properties of Tetrel Tetrafluorides—The Coincidence of the σ-Hole Concept with the QTAIM Approach [PDF]
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
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Nanomaterials, 2022 The intrinsic dynamic and static nature of the π···π interactions between the phenyl groups in proximity of helicenes 3–12 are elucidated with the quantum theory of atoms-in-molecules dual functional analysis (QTAIM-DFA). The π···π interactions appear in
Taro Nishide, Satoko Hayashi
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POMs-GibbsNet: A Deep Neural Network for the Prediction of Thermodynamic Parameters of Polyoxometalates. [PDF]
J Comput ChemPolyoxometalate thermochemistry is often limited by the high cost of DFT vibrational frequency calculations. POMs‐GibbsNet uses molecular structure, electronic, and QTAIM descriptors to predict thermal Gibbs free‐energy corrections without calculating the Hessian.
Buils J, Bo C, Balcells D.
europepmc +2 more sources