Results 191 to 200 of about 6,329 (206)

Exploring the Topological Origins of QTAIM

2023
Samantha Jenkins, Steven Robert Kirk, Dulin Yin   +2 more
openaire   +1 more source

The NG-QTAIM Interpretation of the Chemical Bond

2023
Samantha Jenkins, Steven Robert Kirk
openaire   +1 more source

The Cis-Effect Explained Using Next-Generation QTAIM

Molecules, 2022
Herbert Früchtl, Tanja van Mourik, Steven Robert Kirk   +2 more
exaly  

Study of the Adsorption of Chloropicrin on Pure and Ga and Al Doped B12N12: A Comprehensive DFT and QTAIM Investigation

Molecular Simulation, 2022
Ali Shokuhi Rad, Md Mehade Hasan
exaly  

Conceptual DFT, QTAIM, and Molecular Docking Approaches to Characterize the T-Type Calcium Channel Blocker Anandamide

Frontiers in Chemistry, 2022
Francisco J Meléndez, Jose Manuel Perez-Aguilar, María Eugenia Castro   +2 more
exaly  

Feasibility of Pristine, Al-Doped and Ga-Doped Boron Nitride Nanotubes for Detecting SF4 Gas: A DFT, NBO and QTAIM Investigation

Applied Surface Science, 2020
Ebrahim Nemati-Kande, Ramin Karimian, Vahabodin Goodarzi   +2 more
exaly  

Aprimoramento do modelo QTAIM/CCFDF

2021
openaire   +1 more source

New High-Performance QTAIM Algorithms: From Organic Photovoltaics to Catalyst Materials

2023
Juan I Rodríguez
exaly  

The MC-QTAIM: A Framework for Extending the “Atoms in Molecules” Analysis Beyond Purely Electronic Systems

2023
Shant Shahbazian
exaly  

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