Results 181 to 190 of about 5,247 (193)

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

Journal of Computational Chemistry, 2013
Juan I Rodríguez
exaly  

Aprimoramento do modelo QTAIM/CCFDF

2021
openaire   +1 more source

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

Journal of Molecular Liquids, 2020
Sidra Khan, Hasnain Sajid, Khurshid Ayub   +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
Marcela Vettorazzi, Emilio Angelina, Fernando D Suvire   +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
Taro Nishide, Satoko Hayashi, Waro Nakanishi   +2 more
exaly  

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

Molecules, 2019
Shuman Li, Tanja van Mourik, Herbert Früchtl   +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
Javier Hernández-Paredes, R C Carrillo-Torres, Ofelia Hernández-Negrete   +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
Mehdi D Esrafili, Nasser L Hadipour
exaly  

Advances in Quantum Chemical Topology Beyond QTAIM

2023
openaire   +1 more source

The QTAIM Perspective of Chemical Bonding

2014
openaire   +2 more sources