Results 81 to 90 of about 5,247 (193)

The cyanide, cyanate, thiocyanate ambident anions: Structure, topological analysis of electron density, and homolytic oxidative coupling regioselectivity [PDF]

Journal of the Serbian Chemical Society
At the B3LYP/6-311++G(3df,3pd) level of theory, the spatial and electronic structure of the cyanide, cyanate and thiocyanate ambident anions has been studied. By means of the natural bond orbital (NBO) analysis and the R. F. W.
Pankratov Alexei N.
doaj   +1 more source

Исследование Электронного строения свободных радикалов в рамках QTAIM. CH3(CH2)nCH≡C [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)nCH≡
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

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  

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

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

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

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

The 9-barbaralyl and related C₉H₉⁺ carbocations — A QTAIM-DI-VISAB computational study

, 2010
QTAIM-DI-VISAB analyses were used to characterize the bonding of the 9-barbaralyl cation, related C9H9+ cations, and rearrangement transition states. These analyses involved obtaining quantum theory of an atom in a molecule (QTAIM) molecular graphs and ...
Nick H. Werstiuk
core   +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