Results 91 to 100 of about 5,247 (193)

QTAIM investigations of spectroscopic properties and chemical reaction

, 2019
Orientador: Roy Edward BrunsTese (doutorado) - Universidade Estadual de Campinas, Instituto de QuímicaResumo: Nesse trabalho a teoria QTAIM (Quantum Theory: Atoms in Molecules) foi utilizada para se investigar as propriedades espectroscópicas das ...
Faria, Sergio Henrique Dias Marques, 1982-
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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)
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Data for: QTAIM for photovoltaics

Predicted promising benzothiadiazole dyes, computed QTAIM electronic properties influencing photovoltaics (charges of the N2 and N5 atomic basins (QN2 and QN5) of the BTD system, the ratio of sulfur sixth-order electron overlaps to the sulfur isodensity ...
Grishina, M
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Exploration of the forbidden regions of the Ramachandran plot (ϕ-ψ) with QTAIM

, 2017
Left: Response β is defined as: β = arccos(e̲2·y̲) with β* = arccos(e̲1·y̲). Right: QTAIM interpreted Ramachandran plots {(βϕ,βϕ*)-(βψ,βψ*)} ‘-’ is a hyphen and not a subtraction sign.
Roya Momen, Sergei Manzhos, Wenxuan Li, Steven R. Kirk, Yang Ping, Tianlv Xu, Alireza Azizi, Lingling Wang, Samantha Jenkins   +8 more
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Characteristic IR intensities of the carbonyl group : atomic, QTAIM/CCFDF and QTAIM/CCTCP partitions [PDF]

, 2018
Orientador: Roy Edward BrunsTese (doutorado) - Universidade Estadual de Campinas, Instituto de QuímicaResumo: Intensidades de bandas de estiramento da carbonila no espectro infravermelho foram estudadas através dos modelos Carga-Fluxo de Carga-Fluxo de ...
Richter, Wagner Eduardo, 1989-
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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
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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
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DFT and QTAIM analysis of fluorenol and fluorenone in molecular nanoelectronics

Scientific Reports
This study investigates the electronic properties of Fluorenone (A) and Fluorenol (B) for potential applications in molecular nanoelectronics. Using Density Functional Theory (DFT), Quantum Theory of Atoms in Molecules (QTAIM), and Landauer transport theory, we analyze the impact of electric fields on their conductivity and structural stability ...
openaire   +2 more sources

Applications of the ELF and QTAIM topological analyses in a 2 components quasirelativistic context

, 2016
Cette thèse traite de l'application des approches topologiques de la liaison chimique à des systèmes contenant des éléments lourds sujets aux effets relativistes, notamment ceux dépendant du spin.
Amaouch, Mohamed
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Исследование электронного строения разветвленных алкильных радикалов в рамках QTAIM. Изоалкильные радикалы

, 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 изоалкильных радикалов вида CH3(CH2)nC•H(CH2)nCH3.
Орлов, Ю.Д., Чернова, Е.М., Туровцев, В.В.   +2 more
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