Results 111 to 120 of about 6,329 (206)

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

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

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

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
core  

Competition between hydrogen atom transfer and carbon radical addition pathways in ClO₂ oxidation of dihydroxybenzenes for water treatment: a DFT study. [PDF]

RSC Adv
Henry GE, Kumaresan A, Vedha SA.
europepmc   +1 more source

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

Effects of sequential microhydration on thymine tautomerization. [PDF]

J Mol Model
Queiroz MH, Alves TV, Rivelino R.
europepmc   +1 more source

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  

Mechanically Interlocked Molecules: A Supramolecular Computational Picture of Rotaxane-Based Switches, Shuttles, and Tristable Devices in Solution. [PDF]

ChemistryOpen
Zazza C.
europepmc   +1 more source

Molecular modeling characterization of cellulose and chitosan metal oxide hybrid interfaces. [PDF]

Sci Rep
Tiama TM, Ali IG, Samer AE, Gabriel MF, Elhaes H, Ibrahim MA.   +5 more
europepmc   +1 more source