Results 101 to 110 of about 6,048 (214)

Fluorination‐Enforced Planarization for Enhanced Charge‐Transfer Stability in Cyclopentadithiophene–Benzothiadiazole Monomers

ChemistrySelect, Volume 11, Issue 33, 1 September 2026.
The study reveals that tailored molecular architectures achieve efficient intramolecular charge transfer with strong visible absorption. These results provide new insights into excited‐state dynamics and highlight promising pathways for advancing optoelectronic applications through rational molecular design.
Imen Cherif, Mouslim Messali, Bakhet A. Alqurashy, Sahbi Ayachi   +3 more
wiley   +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  

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

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   +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

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

Data for: QTAIM for photovoltaics

Predicted promising benzothiadiazole dyes, computed QTAIM electronic properties influencing photovoltaics (charges of the N2 and N5 atomic basins (QN2 and QN5) of the BTD system, the ratio of sulfur sixth-order electron overlaps to the sulfur isodensity ...
Grishina, M
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  

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