Results 51 to 60 of about 2,411 (145)

Quantum Topological Atomic Properties of 44K molecules

Scientific Data
We present a data set of quantum topological properties of atoms of 44K randomly selected molecules from the GDB-9 data set. These atomic properties were obtained as defined by the quantum theory of atoms in molecules (QTAIM) within an atomic basin, a ...
Brandon Meza-González, David I. Ramírez-Palma, Pablo Carpio-Martínez, David Vázquez-Cuevas, Karina Martínez-Mayorga, Fernando Cortés-Guzmán   +5 more
doaj   +1 more source

Analysis of cation‐π interactions using quantum chemistry and statistical analysis of high‐resolution protein structures

The FEBS Journal, EarlyView.
Shown is a typical detail of a high‐resolution crystal structure (PDB ID 1B5E, chain A) showing the nearness of a phenylalanine residue, Phe24, and a lysine residue, Lys32, that are not engaged in the proposed cation–π interaction. The study statistically examines charged residues near phenylalanine's aromatic ring, supported by quantum chemical ...
Hessel Poelman, Jochen Eeckhoudt, Kanin Wichapong, Gert Vriend, Esther Lutgens, Mercedes Alonso, Gerry A. F. Nicolaes   +6 more
wiley   +1 more source

ESTUDIO COMPUTACIONAL DE LA INTERACCIÓN N∙∙∙C EN SISTEMAS MOLECULARES (R)NN-CO2 (N=1,2,3)

Química Nova
The structures and molecular interactions of (R)nN-CO2 complexes of amines and CO2 in the gas phase were computationally studied by using ab-initio methods and quantum theory of atoms in molecules (QTAIM).
Cristian J. Guerra, Adolfo E. Ensuncho, Juana R. Robles   +2 more
doaj   +1 more source

An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Analysis of the Anomeric Effect

Molecules, 2022
The explanation of the anomeric effect in terms of underlying quantum properties is still controversial almost 70 years after its introduction. Here, we use a method called Relative Energy Gradient (REG), which is able to compute chemical insight with a ...
Danish Khan, Leonardo J. Duarte, Paul L. A. Popelier   +2 more
doaj   +1 more source

POMs‐GibbsNet: A Deep Neural Network for the Prediction of Thermodynamic Parameters of Polyoxometalates

Journal of Computational Chemistry, Volume 47, Issue 28, October 30, 2026.
Polyoxometalate thermochemistry is often limited by the high cost of DFT vibrational frequency calculations. POMs‐GibbsNet uses molecular structure, electronic, and QTAIM descriptors to predict thermal Gibbs free‐energy corrections without calculating the Hessian.
Jordi Buils, Carles Bo, David Balcells
wiley   +1 more source

Synthesis, structural characterization, Hirshfeld surface analysis and QTAIM analysis of 3-(4-cyanothiophen-3-yl)-[1,2,4]selenadiazolo[4,5-a]pyridin-4-ium chloride

Acta Crystallographica Section E: Crystallographic Communications
The title compound, C11H6N3SSe+·Cl−, produced by the reaction between 3,4-dicyanothiophene and 2-pyridylselenyl chloride was isolated as a salt that crystallizes in the triclinic space group P1. Notable features include strong chalcogen interactions (Se..
Alexander A. Sapronov, Evgeny A. Dukhnovsky, Alexey S. Kubasov, Alexander S. Novikov, Maria M. Grishina, Ekaterina V. Dobrokhotova, Milena R. Komarovskikh, Namiq Q. Shikhaliyev, Mehmet Akkurt, Ajaya Bhattarai, Alexander G. Tskhovrebov   +10 more
doaj   +1 more source

Field‐Assisted Substrate Ionization as a Plausible Initiating Step in Enzyme Catalysis

International Journal of Quantum Chemistry, Volume 126, Issue 19, October 5, 2026.
Strong, spatially heterogeneous electrostatic fields within enzyme active sites may facilitate field‐assisted electron tunneling from bound substrates, transiently generating radical‐cation character and opening alternative pathways for catalytic activation.
Marianne Kerleaux, Florian Regnier, Jean‐Nicolas Vigneau, Chérif F. Matta   +3 more
wiley   +1 more source

Replacement effects of terminal hydrogens of diborane with fluorine on the interaction with borazanaphthalene

Results in Chemistry
In this research, the interaction between diborane (B2H6) and borazanaphthalene (BN) was explored at M062X/6-311G(d,p) level of theory. Replacement effects of terminal hydrogens of diborane with fluorine atoms were illustrated.
Reza Ghiasi, Nahid Shajari
doaj   +1 more source

The Preparatory (Anti)Bonding Character of Molecular Orbitals

Advanced Science, Volume 13, Issue 55, 5 October 2026.
Herein, a concept to qualitatively predict changes in bond dissociation energies upon reduction or oxidation of molecular compounds is introduced. Changing the population of so‐called preparatory molecular orbitals influences how molecular fragments are relaxing after bond cleavage, which is shown for isolated organometallic aluminum compounds as well ...
Jonas O. Wenzel, Johannes Werner, Pascal Weisenburger, Joachim Podlech, Ralf Köppe, Ingo Krossing, Dieter Fenske, Andreas Reiß, Claus Feldmann, Israel Fernández, Frank Breher   +10 more
wiley   +1 more source

QTAIM Based Computational Assessment of Cleavage Prone Bonds in Highly Hazardous Pesticides

Toxics
Highly Hazardous Pesticides (HHPs) pose severe risks to human health and the environment, making it essential to understand their molecular stability and degradation pathways. In this study, the Quantum Theory of Atoms in Molecules (QTAIM) was applied to
Andrés Aracena, Sebastián Elgueta, Sebastián Pizarro, César Zúñiga   +3 more
doaj   +1 more source