Results 1 to 10 of about 5,376 (153)
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
doaj +6 more sources
Interacting Quantum Atoms Analysis of Covalent and Collective Interactions in Single Elongated Carbon–Carbon Bonds [PDF]
MoleculesChemical bonds among carbon atoms are central to chemistry. A general working principle regarding these interactions is that these contacts become stronger as the carbon atoms become closer to each other. Nevertheless, there are long, yet strong single C–
Antonio Bonesana-Espinoza +4 more
doaj +2 more sources
The two-component quantum theory of atoms in molecules (TC-QTAIM): tensor formulation and its implications [PDF]
Theoretical Chemistry Accounts, 2013 In this contribution, the tensor formulation of the two-component quantum theory of atoms in molecules is addressed in detail. The subsystem hypervirial and the regional atomic theorems are presented in their local forms enabling one to introduce the tensor formulation easily.
Mohammad Goli, Shant Shahbazian
openaire +3 more sources
Electronic integral characteristics of groups in the fluoro-substituted of isobutan and neopentan [PDF]
Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2018 Within a «quantum theory of atoms in molecules» (QTAIM) the equilibrium geometry and the electron structure of fluoro-substituted molecules (CH3)2−CH−CH(3-n)Fn and (CH3)3−C−CH(3-n)Fn, where 1 ≤ n ≤ 3, were studied.
A.V. Kotomkin +3 more
doaj +1 more source
Quantum Theory of Atom in Molecules Investigation Trinuclear Ruthenium: DFT Approach
مجلة بغداد للعلوم, 2023 The topological indices of the "[(µ3-2, 5-dioxyocyclohexylidene)-bis ((2-hydrido)-nonacarbonyltriruthenium]” were studied within the quantum theory of atoms in the molecule (QTAIM), clusters are analyzed using the density functional theory (DFT).
Manal Abed Mohammed
doaj +1 more source
Molecules, 2021 The intrinsic dynamic and static nature of noncovalent Br-∗-Br interactions in neutral polybromine clusters is elucidated for Br4–Br12, applying QTAIM dual-functional analysis (QTAIM-DFA).
Satoko Hayashi +3 more
doaj +1 more source
Results in Chemistry, 2021 Three 1,2,4-triazole derivatives have been synthesised from hydrazides and 2-(2-hydroxyphenyl)-4H-1,3-benzoaxin-4-one. With the aid of Conceptual Density Functional Theory (CDFT), Molecular Electrostatic Potential (MEP) and Quantum Theory of Atoms in ...
Louis-Charl C. Coetzee +4 more
doaj +1 more source
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 +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 +4 more
doaj +1 more source
The atomic orbitals of the topological atom [PDF]
, 2013 The effective atomic orbitals have been realized in the framework of Bader’s atoms in molecules theory for a general wavefunction. This formalism can be used to retrieve from any type of calculation a proper set of orthonormalized numerical atomic ...
Bader R. F. W. +4 more
core +4 more sources