Results 71 to 80 of about 5,247 (193)

Detection of simple inorganic and organic molecules over Cu-decorated circumcoronene: a combined DFT and QTAIM study

, 2018
Electronic structure, adsorption energies, PDOS & QTAIM analysis.
Filipe Teixeira, Lukáš Bučinský, M. Natália D. S. Cordeiro, Michal Malček   +3 more
core   +1 more source

QTAIM and stress tensor bond-path framework sets for the ground and excited states of fulvene

, 2018
We present, for the ground and first excited states of fulvene, the complete 3-D bond-path framework set B = {(p0,p1), (q0,q1), (r0,r1)} from the quantum theory of atoms in molecules (QTAIM) and B??H = {(p??H0,p??H1), (q??H0,q??H1), (r0,r1)} and B ...
Xu, Tianlv, Filatov, Michael, Kirk, Steven R., Huang, Wei Jie, Jenkins, Samantha   +4 more
core   +1 more source

ESTUDIO COMPUTACIONAL DE LA INTERACCIÓN N∙∙∙C EN SISTEMAS MOLECULARES (R)NN-CO2 (N=1,2,3)

Química Nova
The structures and molecular interactions of (R)nN-CO2 complexes of amines and CO2 in the gas phase were computationally studied by using ab-initio methods and quantum theory of atoms in molecules (QTAIM).
Cristian J. Guerra, Adolfo E. Ensuncho, Juana R. Robles   +2 more
doaj   +1 more source

Next generation QTAIM for the design of quinone-based switches [PDF]

, 2019
The National Natural Science Foundation of China is acknowledged, project approval number: 21673071. The One Hundred Talents Foundation of Hunan Province is also gratefully acknowledged for the support of S.J. and S.R.K. The Royal Society is thanked by S.
Xu, Tianlv, van Mourik, Tanja, Tian, Tian, Kirk, Steven R., Früchtl, Herbert, Jenkins, Samantha   +5 more
core   +1 more source

The hydrogen bond – practice and QTAIM theory

RSC Adv., 2014
IR intensities in the spectra of H-complexes as a source of electron-density data ρ(rc) (e a−3) = 10−2(ΔA1/2) (A, 10−4 cm mmol−1/2).
openaire   +1 more source

QTAIM Analysis of the Bonding in Mo–Mo Bonded Dimolybdenum Complexes

Inorganic Chemistry, 2012
A number of local and integral topological parameters of the electron density of relevant bonding interactions in the binuclear molybdenum complexes [Mo(2)Cl(8)](4-), [Mo(2)(μ-CH(3)CO(2))(4)], [Mo(2)(μ-CF(3)CO(2))(4)], [Mo(2)(μ-CH(3)CO(2))(4)Br(2)](2-), [Mo(2)(μ-CF(3)CO(2))(4)Br(2)](2-), [Mo(2)(μ-CH(3)CO(2))(2)Cl(4)](2-), [Mo(2)(μ-CH(3)CO(2))(2)(μ-Cl ...
Maelen, Juan F. van der, Cabeza, Javier A.   +1 more
openaire   +3 more sources

A Theoretical Investigation on Chemical Bonding of the Bridged Hydride Triruthenium Cluster: [Ru3 (μ-H)( μ3-κ2-Hamphox-N,N)(CO)9]

مجلة بغداد للعلوم, 2020
Ruthenium-Ruthenium and Ruthenium–ligand interactions in the triruthenium "[Ru3(μ-H)(μ3-κ2-Hamphox-N,N)(CO)9]" cluster are studied at DFT level of theory. The topological indices are evaluated in term of QTAIM (quantum theory of atoms in molecule).
Al-Ibadi et al.
doaj  

Exploring the adsorption behavior of N-octyl pyridinium ionic liquids on graphene: Insights into reactivity and stability

Journal of Ionic Liquids
Density Functional Theory (DFT) and Quantum Theory of Atoms in Molecules (QTAIM) are used in this work to examine the adsorption and interaction mechanisms of the N-octyl pyridinium cation (OP) on graphene.
Kayim Pineda-Urbina, Gururaj Kudur Jayaprakash, Roberto Flores-Moreno, Ulises G. Reyes-Leaño, Zeferino Gómez-Sandoval, José Manuel Flores-Álvarez, Henry Nicole González-Ramírez, Bhavana Rikhari   +7 more
doaj   +1 more source

Исследование электронного строения свободных радикалов в рамках QTAIM. 1-алкен-2-илы [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 свободных радикалов вида CH3(CH2)nC ...
Орлов, Ю.Д., Чернова, Е.М., Туровцев, В.В., Ситников, В.Н.   +3 more
core  

Chirality reversal with the carrier-envelope phase: A next generation QTAIM interpretation [PDF]

Simulated circularly-polarized 10 fs laser pulses that induce a mixture of excited states are applied to ethane. Additionally, the carrier-envelope phase (CEP) angle ϕ, that quantifies the relationship between the time-varying direction of electric (E ...
Xu, Tianlv, van Mourik, Tanja, Paterson, Martin, J., Hong, Genwei, Peng Mi, Xiao, Paterson, Martin J.; id_orcid, Kirk, Steven R., Früchtl, Herbert, Zhou, Xinjie, Jenkins, Samantha, He, Huan, Peng Mi, Xiao   +11 more
core   +1 more source