Quantum theory of atoms in molecules qtaim

Results 101 to 110 of about 5,414 (187)

New Look on 3-Hydroxyiminoflavanone and Its Palladium(II) Complex: Crystallographic and Spectroscopic Studies, Theoretical Calculations and Cytotoxic Activity

Molecules, 2016
This work presents the synthesis, spectroscopic properties and single-crystal X-ray examination of the structure of 3-hydroxyiminoflavanone and its palladium complex.
Maria Kasprzak +4 more
doaj +1 more source

Cross-cluster transition-metal bonding in oblato-nido dimetallaboranes unveiled by topological analysis

, 2015
International audienceThe bonding situation for the oblato-nido dimetallaboranes (CpV)2B5H11 and ( Cp ∗ T ) 2 B 5 H 5 + x , where T = Ta, Cr, Mo, W, Re and Cp∗=C5Me5, was analyzed using the corresponding model series with Cp∗ replaced by the ...
Boucher, Benoît +2 more
core +4 more sources

Synthesis, Crystal Structure, and Supramolecular Understanding of 1,3,5-Tris(1-phenyl-1H-pyrazol-5-yl)benzenes

Molecules, 2017
Understanding the supramolecular environment of crystal structures is necessary to facilitate designing molecules with desirable properties. A series of 12 novel 1,3,5-tris(1-phenyl-1H-pyrazol-5-yl)benzenes was used to assess the existence of planar ...
Marcos A. P. Martins +8 more
doaj +1 more source

The role of different negatively charged layers in Ca10(Fe1-xPtxAs)10(Pt3+yAs8) and superconductivity at 30 K in electron-doped (Ca0.8La0.2)10(FeAs)10(Pt3As8)

, 2012
The recently discovered compounds Ca10(Fe1-xPtxAs)10(Pt3+yAs8) exhibit superconductivity up to 38 K, and contain iron arsenide (FeAs) and platinum arsenide (Pt3+yAs8) layers separated by layers of Ca atoms.
Dirk Johrendt +3 more
core +1 more source

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 +1 more source

Unravelling the influence of quantum proton delocalization on electronic charge transfer through the hydrogen bond

, 2017
Upon hydrogen bond formation, electronic charge density is transferred between the donor and acceptor, impacting processes ranging from hydration to spectroscopy.
Markland, Thomas E., Marsalek, Ondrej, Schran, Christoph +2 more
core +1 more source

Computational evaluation of an Ag (I)-N-heterocyclic carbene complex as a novel gas scavanger

Scientific Reports
This research employs density functional theory calculations at the PBE0-D3/def2-TZVP level to explore the interaction properties of the [C11H14N2Ag]+ with a range of gaseous entities: H2, N2, O2, NO, CO, C2H4, and C2H2. A key aspect of the investigation
Shiva Mousavi, Morteza Rouhani, Shahin Ahmadi +2 more
doaj +1 more source

Kvantna teorija atoma u molekulama [PDF]

, 2018
Kvantna teorija atoma u molekulama (engl. Quantum Theory of Atoms in Molecules, skraćeno QTAIM) na temelju analize elektronske gustoće, dobivene temeljem kvantno-mehaničkih izračuna ili empirijski metodama, omogućuje bolje razumijevanje strukture ...
Čalić, Ana
core +2 more sources

Special issue: Philosophical aspects and implications of the quantum theory of atoms in molecules (QTAIM) [PDF]

Foundations of Chemistry, 2013
openaire +1 more source

Investigating the electronic properties of edge glycine/biopolymer/graphene quantum dots

Scientific Reports
This study systematically investigated four types of graphene quantum dots (GQDs) AHEX, ZTRI, ZHEX, and ATRI, and their interactions with glycine to form GQD-glycine complexes.
Nayera M. El-Sayed +3 more
doaj +1 more source

qtaim
dft
hydrogen bonding

quantum theory of atoms in molecules
halogen bonding
crystal structure

quantum theory
ab initio calculations
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