Results 111 to 120 of about 6,048 (214)

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

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-
core  

Theoretical insights of 2D carbon nitride (C3N) as a highly selective sensor for volatile analytes

Scientific Reports
In order to protect living organisms and environment, the detection of highly volatile pollutants has drawn significant attention in today’s globe. C3N, a 2D crystalline semiconductor material with exciting electronic and physiochemical characteristics ...
Tayyabah Azam, Zaheer Ahmad, Sehrish Sarfaraz, Sajid Mahmood, Khurshid Ayub   +4 more
doaj   +1 more source

Driving Forces in the Sharpless Epoxidation Reaction: A Coupled AIMD/QTAIM Study

, 2017
In order to better understand the epoxide-formation step of the Sharpless epoxidation process, a set of 263 oxygen-transfer reactions reflecting the complexity of the Sharpless epoxidation process were studied using density functional theory (DFT) and ...
Ricardo Mosquera (2561857), André Melo (1577560), Cristina Freire (1659427), M. Natália D. S. Cordeiro (1720636), Filipe Teixeira (1720633)   +4 more
core   +1 more source

Wavefunction analysis. The QTAIM and the molecular graph

, 2021
A molecular graph is usually drawn from a set of ad hoc rules that started with G. N. Lewis. In these recipes, electron counting, chemical intuition, and interatomic distances play a major role. To answer the question, are these two atoms bonded or not?
openaire   +1 more source

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

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  

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
core  

Impact of combined acidic and oxidative stress on guanine DNA damage. [PDF]

Sci Rep
Ali IG, Khaled NA, Elhaes H, Ibrahim MA.
europepmc   +1 more source