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 …
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 …
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 …
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 …
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 …
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 …
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
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 …
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 …
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 …
(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 …
cyclo [12] carbon and cyclo [18] carbon as well as their interactions with graphene (Mater …