Results 171 to 180 of about 2,837 (184)

An efficient method for computing the QTAIM topology of a scalar field: The electron density case

Journal of Computational Chemistry, 2013
Juan Rodríguez
exaly  

Should environmental effects be included when performing QTAIM calculations on actinide systems? A comparison of QTAIM metrics for Cs2UO2Cl4, U(Se2PPh2)4 and Np(Se2PPh2)4 in gas phase, COSMO and PEECM

Polyhedron, 2016
Andy Kerridge, Nikolas Kaltsoyannis
exaly  

Adsorption behaviour of chronic blistering agents on graphdiyne; excellent correlation among SAPT, reduced density gradient (RDG) and QTAIM analyses

Journal of Molecular Liquids, 2020
Tariq Mahmood, Khurshid Ayub, Hasnain Sajid   +2 more
exaly  

The electronic density obtained from a QTAIM analysis used as molecular descriptor. A study performed in a new series of DHFR inhibitors

Journal of Molecular Structure, 2017
Manuel Nogueras, Justo Cobo Domingo, Ricardo Enriz   +2 more
exaly  

Intrinsic Dynamic Nature of Neutral Hydrogen Bonds Elucidated with QTAIM Dual Functional Analysis: Role of the Compliance Force Constants and QTAIM‐DFA Parameters in Stability

ChemistryOpen, 2018
Satoko Hayashi, Waro Nakanishi
exaly  

Halogen and Hydrogen Bonding in Halogenabenzene/NH3 Complexes Compared Using Next-Generation QTAIM

Molecules, 2019
Herbert Früchtl, Tanja van Mourik, Shuman Li   +2 more
exaly  

Experimental and theoretical study on the molecular structure, covalent and non-covalent interactions of 2,4-dinitrodiphenylamine: X-ray diffraction and QTAIM approach

Journal of Molecular Structure, 2017
Rogerio R Sotelo-Mundo, Hilda Esperanza Esparza Ponce, Roberto CARLOS Carrillo-Torres   +2 more
exaly  

Characteristics and nature of halogen bonds in linear clusters of NCX (X=Cl, and Br): anab initio, NBO and QTAIM study

Molecular Physics, 2011
Nasser Hadipour, Mahdi D Esrafili
exaly  

Advances in Quantum Chemical Topology Beyond QTAIM

2023
openaire   +1 more source

The QTAIM Perspective of Chemical Bonding

2014
openaire   +2 more sources