Results 101 to 110 of about 6,329 (206)

Исследование Электронного строения свободных радикалов в рамках QTAIM. CH3(CH2)nCH≡C

, 2020
Методом DFT B3LYP/6-311++G(3df,3pd) найдено равновесное строение и в рамках «квантовой теории атомов в молекуле» (QTAIM) изучено распределение электронной плотности свободных радикалов вида CH3(CH2)nCH≡
Орлов, Ю.Д., Чернова, Е.М., Туровцев, В.В., Ситников, В.Н.   +3 more
core  

QTAIM Charge–Charge Flux–Dipole Flux Interpretation of Electronegativity and Potential Models of the Fluorochloromethane Mean Dipole Moment Derivatives

, 2016
Infrared fundamental vibrational intensities and quantum theory atoms in molecules (QTAIM) charge–charge flux–dipole flux (CCFDF) contributions to the polar tensors of the fluorochloromethanes have been calculated at the QCISD/cc-pVTZ level.
R. L. A. Haiduke (2145859), Arnaldo F. Silva (2145865), João V. da Silva (2145868), Roy E. Bruns (2145862)   +3 more
core   +1 more source

Can QTAIM Topological Parameters Be a Measure of Hydrogen Bonding Strength?

, 2016
The block-localized wave function (BLW) method, which is the simplest variant of ab initio valence bond (VB) theory, together with the quantum theory of atoms in molecules (QTAIM) approach, have been used to probe the intramolecular hydrogen bonding ...
Yirong Mo (1418020)
core   +1 more source

Quantum Topological Atomic Properties of 44K molecules

Scientific Data
We present a data set of quantum topological properties of atoms of 44K randomly selected molecules from the GDB-9 data set. These atomic properties were obtained as defined by the quantum theory of atoms in molecules (QTAIM) within an atomic basin, a ...
Brandon Meza-González, David I. Ramírez-Palma, Pablo Carpio-Martínez, David Vázquez-Cuevas, Karina Martínez-Mayorga, Fernando Cortés-Guzmán   +5 more
doaj   +1 more source

A QTAIM approach on poly tetrahydrothiophene molecular wire

, 2018
The present investigation of structural, charge density and electrical characteristics of Au and thiol substituted poly tetrahydrothiophene molecular wire by using quantum chemical calculations has been carried out with density functional theory (DFT).
S Palanisamy, P Srinivasan, A David Stephen, K Selvaraju   +3 more
openaire   +2 more sources

Applications des approches topologiques ELF et QTAIM dans un contexte quasirelativiste à 2 composantes

, 2016
This thesis deals with the aplication of topological approaches of the chemical bonding by means of analysing properties of density-based functions like Electron Localization Function (ELF) and the Quantum Theory of Atoms in Molecumes (QTAIM) to systems ...
Amaouch, Mohamed
core   +1 more source

Исследование электронного строения разветвленных алкильных радикалов в рамках QTAIM. Изоалкильные радикалы [PDF]

, 2015
Методом DFT B3LYP/6-311++G(3df,3pd) найдено равновесное строение и в рамках «квантовой теории атомов в молекуле» (QTAIM) изучено распределение электронной плотности изоалкильных радикалов вида CH3(CH2)nC•H(CH2)nCH3.
Орлов, Ю.Д., Чернова, Е.М., Туровцев, В.В.   +2 more
core   +1 more source

Multi-level QTAIM-Enriched Graph Neural Networks for Resolving Properties of Transition Metal Complexes

Here we evaluate the robustness and utility of quantum mechanical descriptors for machine learning with transition metal complexes. We utilize ab initio information from the quantum theory of atoms-in-molecules (QTAIM) for 60k transition metal complexes ...
Gee, Winston, Vargas, Santiago, Alexandrova, Anastassia, Doyle, Abigail   +3 more
core   +2 more sources

Qtaim Charge-charge Flux-dipole Flux Interpretation Of Electronegativity And Potential Models Of The Fluorochloromethane Mean Dipole Moment Derivatives.

, 2015
Infrared fundamental vibrational intensities and quantum theory atoms in molecules (QTAIM) charge-charge flux-dipole flux (CCFDF) contributions to the polar tensors of the fluorochloromethanes have been calculated at the QCISD/cc-pVTZ level.
da Silva, João V, Silva, Arnaldo F, Haiduke, R L A, Bruns, Roy E   +3 more
core   +1 more source

DFT, QTAIM, and NBO Study of Adsorption of Rare Gases into and on the Surface of Sulfur-Doped, Single-Wall Carbon Nanotubes

, 2016
In this work, the interactions of S-doped single-wall carbon nanotubes (SCNTs) with rare gases (RGs) were fully considered using density functional theory (DFT), quantum theory of atom in molecule (QTAIM), and natural bond order (NBO) calculations ...
Dana Shahabi (1629868), Hossein Tavakol (810386)   +1 more
core   +1 more source