Energy decomposition analysis approaches and their evaluation on prototypical protein–drug interaction patterns

MJS Phipps, T Fox, CS Tautermann… - Chemical society …, 2015 - pubs.rsc.org
The partitioning of the energy in ab initio quantum mechanical calculations into its chemical
origins (eg, electrostatics, exchange–repulsion, polarization, and charge transfer) is a …

Interacting quantum atoms—a review

JM Guevara-Vela, E Francisco, T Rocha-Rinza… - Molecules, 2020 - mdpi.com
The aim of this review is threefold. On the one hand, we intend it to serve as a gentle
introduction to the Interacting Quantum Atoms (IQA) methodology for those unfamiliar with it …

Toward a consistent interpretation of the QTAIM: tortuous link between chemical bonds, interactions, and bond/line paths

C Foroutan‐Nejad, S Shahbazian… - Chemistry–A European …, 2014 - Wiley Online Library
Currently, bonding analysis of molecules based on the Quantum Theory of Atoms in
Molecules (QTAIM) is popular; however,“misinterpretations” of the QTAIM analysis are also …

Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT)

P Maxwell, ÁM Pendás, PLA Popelier - Physical Chemistry Chemical …, 2016 - pubs.rsc.org
An interaction between two atoms, bonded or non-bonded, consists of interatomic
contributions: electrostatic energy, exchange energy and electronic correlation energy …

Atoms in molecules in real space: a fertile field for chemical bonding

ÁM Pendás, E Francisco, D Suárez… - Physical Chemistry …, 2023 - pubs.rsc.org
In this perspective, we review some recent advances in the concept of atoms-in-molecules
from a real space perspective. We first introduce the general formalism of atomic weight …

Detection of hydroxymethanesulfonate (HMS) by transition metal-anchored fullerene nanoclusters

H Louis, TE Gber, DE Charlie, TGC Egemonye… - Journal of the Iranian …, 2023 - Springer
Herein, theoretical study on the adsorption and detection of hydroxymethanesulfonate (HMS-
CH 3 O 4 S) gas onto the surfaces of transition metal dopedfullerene: C23Cr, C23Fe, C23Ni …

The ferryl generation by fenton reaction driven by catechol

FJ Benítez, V Melín, G Perez-Gonzalez, A Henríquez… - Chemosphere, 2023 - Elsevier
Abstract The Fenton and Fenton-like reactions are based on the decomposition of hydrogen
peroxide catalyzed by Fe (II), primarily producing highly oxidizing hydroxyl radicals (HO∙) …

An interacting quantum atom study of model SN2 reactions (X···CH3X, X = F, Cl, Br, and I)

I Alkorta, JCR Thacker… - Journal of Computational …, 2018 - Wiley Online Library
The quantum chemical topology method has been used to analyze the energetic profiles in
the X–+ CH3X→ XCH3+ X–SN2 reactions, with X= F, Cl, Br, and I. The evolution of the …

[HTML][HTML] Effect of a lone electron pair and tetrel interactions on the structure of Pb (II) CPs constructed from pyrimidine carboxylates and auxiliary inorganic ions

M Kowalik, J Masternak, J Brzeski, M Daszkiewicz… - Polyhedron, 2022 - Elsevier
Three new Pb (II) coordination polymers (CPs) of pyrimidine-2-carboxylate ligand and
different anionic co-ligands (perchlorate, chloride and nitrate) were synthesized and …

Evaluating common QTAIM and NCI interpretations of the electron density concentration through IQA interaction energies and 1D cross-sections of the electron and …

I Cukrowski, JH de Lange, AS Adeyinka… - Computational and …, 2015 - Elsevier
Nine kinds of inter-and intramolecular interactions were investigated by exploring the
topology of electron density in the interatomic regions using standard protocols of QTAIM …