Energy decomposition analysis approaches and their evaluation on prototypical protein–drug interaction patterns
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 …
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 …
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 …
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 …
contributions: electrostatic energy, exchange energy and electronic correlation energy …
Atoms in molecules in real space: a fertile field for chemical bonding
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 …
from a real space perspective. We first introduce the general formalism of atomic weight …
Detection of hydroxymethanesulfonate (HMS) by transition metal-anchored fullerene nanoclusters
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 …
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
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∙) …
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 …
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 …
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 …
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 …
topology of electron density in the interatomic regions using standard protocols of QTAIM …