The Interacting Quantum Atoms (IQA) method is used to analyze the correlated part of the Møller-Plesset (MP) perturbation theory two-particle density matrix. Such an analysis determines the effects of electron correlation within atoms and between atoms, which covers both bonds and nonbonded through-space atom-atom interactions within a molecule or molecular complex. Electron correlation lowers the energy of the atoms at either end of a bond, but for the bond itself, it can be stabilizing or destabilizing. Bonds are described in a two-dimensional world of exchange and charge transfer, where covalency is not the opposite of ionicity.

Download full-text PDF

Source
http://dx.doi.org/10.1021/acs.jpclett.7b00535DOI Listing

Publication Analysis

Top Keywords

electron correlation
12
quantifying electron
4
correlation chemical
4
chemical bond
4
bond interacting
4
interacting quantum
4
atoms
4
quantum atoms
4
atoms iqa
4
iqa method
4

Similar Publications

MOF-derived Carbon-Based Materials for Energy-Related Applications.

Adv Mater

January 2025

State Key Laboratory of Chemical Resource Engineering, College of Chemistry, Beijing University of Chemical Technology, Beijing, 100029, China.

New carbon-based materials (CMs) are recommended as attractively active materials due to their diverse nanostructures and unique electron transport pathways, demonstrating great potential for highly efficient energy storage applications, electrocatalysis, and beyond. Among these newly reported CMs, metal-organic framework (MOF)-derived CMs have achieved impressive development momentum based on their high specific surface areas, tunable porosity, and flexible structural-functional integration. However, obstacles regarding the integrity of porous structures, the complexity of preparation processes, and the precise control of active components hinder the regulation of precise interface engineering in CMs.

View Article and Find Full Text PDF

Background: Tissue damage by viral hepatitis is a major cause of morbidity and mortality worldwide. Oxidation reactions and reactive oxygen species (ROS) transform proteins and lipids in plasma low-density lipoproteins (LDL) into the abnormal oxidized LDL (ox-LDL). Hepatitis C virus (HCV) infection induces oxidative/nitrosative stress from multiple sources, including the inducible nitric oxide synthase (iNOS), the mitochondrial electron transport chain, hepatocyte NAD(P)H oxidases (NOX enzymes), and inflammation.

View Article and Find Full Text PDF

Charge Transfer Effect in Layered Cathodes Through MEMS-Based In Situ TEM Studies.

Small

January 2025

State Key Laboratory of Advanced Technology for Materials Synthesis and Processing WUT Nano Key Lab, Wuhan, Hubei, 430070, China.

The irreversible lattice oxygen release is the primary issue in layered oxide cathodes which is generally attributed to a consecutive phase transition with less lattice oxygen content. Herein, an anomalous metal segregation pathway is observed in oxygen vacancy defective layered cathodes, which happens far before the onset of phase transitions. The correlation of electron energy loss spectroscopy indicates that an early charge transfer from oxygen 2p to Mn 3d orbital is responsible.

View Article and Find Full Text PDF

Background: Ethylenediamine tetraacetate/glycine acid (EGA) and chloroquine diphosphate (CDP) are used in transfusion testing to dissociate IgG antibodies from red blood cells (RBCs). However, the ability of these reagents to dissociate IgM antibodies sensitized to RBCs has not been comprehensively elucidated. We investigated whether EGA and CDP could dissociate cold-reactive antibodies from RBCs and their effect on RBCs after dissociation treatment.

View Article and Find Full Text PDF

Among expanding discoveries of quantum phases in moiré superlattices, correlated insulators stand out as both the most stable and most commonly observed. Despite the central importance of these states in moiré physics, little is known about their underlying nature. Here, we use pump-probe spectroscopy to show distinct time-domain signatures of correlated insulators at fillings of one (ν = -1) and two (ν = -2) holes per moiré unit cell in the angle-aligned WSe/WS system.

View Article and Find Full Text PDF

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!