Results 111 to 120 of about 3,648 (206)

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

A QTAIM topological analysis of the P3HTPCBM dimer

, 2015
Juan I. Rodríguez, Chérif F. Matta, Emilbus A. Uribe, Andreas W. Götz, F.L. Castillo-Alvarado, Bertha Molina   +5 more
openalex   +2 more sources

Comment on "Intramolecular Proton-Coupled Hydride Transfers with Relatively Low Activation Barriers". [PDF]

J Phys Chem A
Martinelli V, Richter WE.
europepmc   +1 more source

Novel pathway for mutagenic tautomerization of classical А∙Т DNA base pairs via sequential proton transfer through quasi-orthogonal transition states: A QM/QTAIM investigation

, 2018
Ol’ha O. Brovarets’, Kostiantyn S. Tsiupa, Dmytro М. Hovorun   +2 more
openalex   +1 more source

QTAIM and ELF topological analyses of zinc-amido complexes

, 2021
Christine Lepetit, Myrtil L. Kahn
openalex   +2 more sources

Relation between bond order and delocalization index of QTAIM

, 2008
Caio Lima Firme, O. A. C. Antunes, Pierre M. Esteves   +2 more
openalex   +2 more sources

Modeling and experimental analyses for Chitosan/Zinc oxide nanocomposite. [PDF]

Sci Rep
Elhaes H, Amin KS, El Desouky FG, Ibrahim MA.   +3 more
europepmc   +1 more source

A STUDY OF THE ALKYLPROPARGYL RADICAL ELECTRON STRUCTURES IN THE FRAMEWORK OF QTAIM [PDF]

, 2020
Е. М. Чернова, Андрей Анатольевич Репин, В. В. Туровцев, Юрий Димитриевич Орлов   +3 more
openalex   +1 more source

Homoleptic seven-coordinate Ti(0) and Zr(0) through a new stabilization mode. [PDF]

Chem Sci
Antsiburov I, Bühler R, Stephan J, Erdyakov M, Gemel C, Kahlal S, Cador O, Guizouarn T, Saillard JY, Meyer K, Fischer RA.   +10 more
europepmc   +1 more source

Cationic and Neutral Heterometallic Ir-Group 12 Element Polyhydride Compounds: Synthesis, Structure and Reactivity. [PDF]

Inorg Chem
Walsh AM, Martín-Fernández C, Lowe JP, Macgregor SA, Mahon MF, Whittlesey MK.   +5 more
europepmc   +1 more source