Independent gradient model based on Hirshfeld partition: A new method for visual study of interactions in chemical systems

T Lu, Q Chen - Journal of computational chemistry, 2022 - Wiley Online Library
The powerful independent gradient model (IGM) method has been increasingly popular in
visual analysis of intramolecular and intermolecular interactions in recent years. However …

Interaction region indicator: a simple real space function clearly revealing both chemical bonds and weak interactions

T Lu, Q Chen - Chemistry‐Methods, 2021 - Wiley Online Library
Graphically revealing interaction regions in a chemical system enables chemists to quickly
recognize where significant interactions have formed. Reduced density gradient (RDG) has …

Proton‐conductive supramolecular hydrogen‐bonded organic superstructures for high‐performance zinc‐organic batteries

Z Song, L Miao, L Ruhlmann, Y Lv, L Li… - Angewandte Chemie …, 2023 - Wiley Online Library
With fast (de) coordination kinetics, the smallest and the lightest proton stands out as the
most ideal charge carrier for aqueous Zn‐organic batteries (ZOBs). Hydrogen‐bonding …

Intermolecular interaction characteristics of the all-carboatomic ring, cyclo [18] carbon: Focusing on molecular adsorption and stacking

Z Liu, T Lu, Q Chen - Carbon, 2021 - Elsevier
Recently, an intriguing all-carboatomic ring, cyclo [18] carbon, was observed in the
condensed phase for the first time, and it quickly attracted widespread attention. In this …

An sp-hybridized all-carboatomic ring, cyclo [18] carbon: Electronic structure, electronic spectrum, and optical nonlinearity

Z Liu, T Lu, Q Chen - Carbon, 2020 - Elsevier
The electronic spectrum and optical nonlinearity of the sp-hybridized cyclo [18] carbon with
novel topology are studied by means of (time-dependent) density functional theory …

Simple, efficient, and universal energy decomposition analysis method based on dispersion-corrected density functional theory

T Lu, Q Chen - The Journal of Physical Chemistry A, 2023 - ACS Publications
Energy decomposition analysis (EDA) is an important class of methods to explore the nature
of interaction between fragments in a chemical system. It can decompose the interaction …

Dynamic Balance of Partial Charge for Small Organic Compound in Aqueous Zinc‐Organic Battery

T Sun, Z Yi, W Zhang, Q Nian, HJ Fan… - Advanced Functional …, 2023 - Wiley Online Library
Organic cathodes for aqueous zinc‐ion batteries (AZIBs) feature intrinsic flexibility and
favorable kinetics, but they suffer from high solubility. Herein, a partial charge regulation …

Potential optical molecular switch: Lithium@ cyclo [18] carbon complex transforming between two stable configurations

Z Liu, X Wang, T Lu, A Yuan, X Yan - Carbon, 2022 - Elsevier
Doping alkali metal atoms, especially lithium (Li), in nanocarbon materials has always been
considered to be one of the most effective methods to improve the optical properties of the …

Constructing Highly Efficient Circularly Polarized Multiple‐Resonance Thermally Activated Delayed Fluorescence Materials with Intrinsically Helical Chirality

Q Wang, L Yuan, C Qu, T Huang, X Song… - Advanced …, 2023 - Wiley Online Library
Advanced circularly polarized multiple‐resonance thermally activated delayed fluorescence
(CP‐MR‐TADF) materials synergize the advantages of circularly polarized luminescence …

Comment on “18 and 12–Member carbon rings (cyclo [n] carbons)–A density functional study”

T Lu, Z Liu, Q Chen - Materials Science and Engineering: B, 2021 - Elsevier
Recently, Iyakutti and coworkers published an interesting paper studying characteristics of
cyclo [12] carbon and cyclo [18] carbon as well as their interactions with graphene (Mater …