Zhigang Ni

Feb 27, 2024 | pubs.rsc.org | Wenze Zhang |Chaoran Li |Zhigang Ni |Shengmei Wu

Rational Design of CT-coupled J-Aggregation Platform based on Aza-BODIPY for Highly Efficient Phototherapy Supramolecular engineering is exceptionally appealing in the design of functional materials, J-aggregates resulting from noncovalent interactions offer intriguing features. However, building the J-aggregation platform remains a significant challenge.

Jan 23, 2024 | dx.doi.org | Yang Zheng |Zhigang Ni |Yuqi Wang |Wei Li

Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Chem. Theory Comput. 2024, XXXX, XXX Terms & Conditions Most electronic Supporting Information files are available without a subscription to ACS Web Editions. Such files may be downloaded by article for research use (if there is a public use license linked to the relevant article, that license may permit other uses).

Aug 31, 2023 | dx.doi.org | Wei Li |Yuqi Wang |Zhigang Ni |Shuhua Li

ConspectusThe noncovalent interactions, including dispersion interactions, control the structures and stabilities of complex chemical systems, including host–guest complexes and the adsorption process of molecules on the solid surfaces. The density functional theory (DFT) with empirical dispersion correction is now the working horse in many areas of applications. Post-Hartree–Fock (post-HF) methods have been well recognized to provide more accurate descriptions in a systematic way.

Aug 31, 2023 | pubs.acs.org | Wei Li |Yuqi Wang |Zhigang Ni |Shuhua Li

ConspectusThe noncovalent interactions, including dispersion interactions, control the structures and stabilities of complex chemical systems, including host–guest complexes and the adsorption process of molecules on the solid surfaces. The density functional theory (DFT) with empirical dispersion correction is now the working horse in many areas of applications. Post-Hartree–Fock (post-HF) methods have been well recognized to provide more accurate descriptions in a systematic way.