Results 11 to 20 of about 5,423 (180)

Virial theorem in the Kohn-Sham density-functional theory formalism: Accurate calculation of the atomic quantum theory of atoms in molecules energies [PDF]

Journal of Chemical Physics, 2009
A new approach for computing the atom-in-molecule [quantum theory of atoms in molecule (QTAIM)] energies in Kohn-Sham density-functional theory is presented and tested by computing QTAIM energies for a set of representative molecules. In the new approach,
Andreas W. Götz, Bader R. F. W., F. L. Castillo-Alvarado, Gatti C., Gatti C., Juan I. Rodríguez, Keith T., Paul W. Ayers, Yang W.   +8 more
core   +5 more sources

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

Molecules, 2018
The nature of the E–E’ bonds (E, E’ = S and Se) in glutathione disulfide (1) and derivatives 2–3, respectively, was elucidated by applying quantum theory of atoms-in-molecules (QTAIM) dual functional analysis (QTAIM-DFA), to clarify the basic ...
Satoko Hayashi, Yutaka Tsubomoto, Waro Nakanishi   +2 more
doaj   +3 more sources

Comprehensive Modeling of Acetone Clusters: QTAIM Analysis and QCE Study. [PDF]

J Comput Chem
A multiscale DFT‐QTAIM‐QCE approach links acetone cluster interactions to liquid‐phase behavior. Macroscopic thermodynamic and IR properties emerge from a dynamic equilibrium of small clusters. ABSTRACT In molecular research, comprehending the microscopic source of the macroscopic characteristics of polar aprotic solvents continues to be a significant ...
Baikété J, Malloum A, Conradie J.
europepmc   +2 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, N.P. Rusakova, V.V. Turovtsev, Yu.D. Orlov   +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

Intrinsic Dynamic and Static Nature of Halogen Bonding in Neutral Polybromine Clusters, with the Structural Feature Elucidated by QTAIM Dual-Functional Analysis and MO Calculations

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, Taro Nishide, Eiichiro Tanaka, Waro Nakanishi   +3 more
doaj   +1 more source

On a Fluorescent Dye for Indicator Displacement From Cucurbit[7]uril-Based Molecular Recognition: A Joint Experimental-Computational Study. [PDF]

Chemphyschem
The host–guest complexation of a new fluorescent probe called 7‐(diethylamino)‐4‐hydroxyquinoline‐2(1H)‐one (QD) and its inclusion complex with the Cucurbit[7]uril (CB7) macrocycle were studied within a joint experimental and computational study. Confinement alters the photophysical properties of the synthesized quinolinone derivative also offering a ...
Droguett K, Fierro H A, Aranda M, Zazza C, Aliaga ME.   +4 more
europepmc   +2 more sources

Synthesis, characterisation and DFT studies of [3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl](phenyl)methanone derivatives

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, Alfred J. Muller, Adedapo S. Adeyinka, Molahlehi S. Sonopo, D. Bradley G. Williams   +4 more
doaj   +1 more source

Insights Into Bifenthrin Stereoisomers and Their Regulatory Implications. [PDF]

ChemistryOpen
Bifenthrin is a pyrethroid insecticide with two stereogenic centers, generating four stereoisomers with distinct physicochemical and electronic properties. A combined crystallographic and density functional theory study, supported by Hirshfeld surface, quantum theory of atoms in molecules, natural bond orbital, and reactivity descriptor analyses ...
Santos NCM, Coutinho ND, Duarte VS, Catao A, Aguiar ASN, Dias LD, Fajemiroye JO, Napolitano HB.   +7 more
europepmc   +2 more sources

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, Ladan Edjlali, Farnaz Behmagham, Mirzaagha Babazadeh, Elnaz Ghasemi   +4 more
doaj   +1 more source