Results 91 to 100 of about 6,329 (206)

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

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 ( r c ) (e a −3 ) = 10 −2 (Δ A
openaire   +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

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  

Исследование электронного строения свободных радикалов в рамках QTAIM. 1-алкен-2-илы

, 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)nC ...
Орлов, Ю.Д., Чернова, Е.М., Туровцев, В.В., Ситников, В.Н.   +3 more
core  

Spanning Set of Silica Cluster Isomer Topologies from QTAIM

, 2011
Structural and chemical properties of the building block of silica nanowires, (SiO2)6, are investigated with the theory of atoms and molecules (QTAIM). Twenty-five conformers have been analyzed, ten of which have not been reported before.
Jenkins, Samantha,, Steven R. Kirk, Kirk, Steven,, Chunying Rong, Liu, S, Yin, D, Dulin Yin, Shubin Liu, Samantha Jenkins, Rong, C   +9 more
core   +1 more source

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

Atoms in Molecules (QTAIM) – Flash lesson

, 2014
As far as population analysis methods goes, the Quantum Theory of Atoms in Molecules (QTAIM) a.k.a Atoms in Molecules (AIM) has become a popular option for defining atomic properties in molecular systems, however, its calculation is a bit tricky and maybe not as straightforward as Mulliken's or NBO.
openaire   +1 more source

A high performance grid-based algorithm for computing QTAIM properties

, 2009
An improved version of our method for computing QTAIM [J.I. Rodríguez, A.M. Köster, P.W. Ayers, A. Santos-Valle, A. Vela, G. Merino, J. Comput. Chem. (2009), in press, doi:10.1002/jcc.21134] is presented. Vectorization and parallelization of the previous
Ayers, P.W., Michel, C., Götz, A.W., Rodriguez, J.I., Baeder, R.F.W., Bo, C., Bo, Carles, Rodríguez, Juan, Ayers, Paul, Bader, Richard F.W., Götz, Andreas, Michel, Carine   +11 more
core   +1 more source

Is a more predictable QTAIM possible? [PDF]

Acta Crystallographica Section A Foundations of Crystallography, 2011
Pendás A. Martín, M. G. Revilla, E. Francisco   +2 more
openaire   +1 more source