Computational high‐pressure chemistry: Ab initio simulations of atoms, molecules, and extended materials in the gigapascal regime

F Zeller, CM Hsieh, W Dononelli… - Wiley Interdisciplinary …, 2024 - Wiley Online Library
The field of liquid‐phase and solid‐state high‐pressure chemistry has exploded since the
advent of the diamond anvil cell, an experimental technique that allows the application of …

Rational Design of Circularly Polarized Luminescent Molecular Structures Toward NIR and Single Molecule White Light Emission

J Liu, T He, ZL Gong, N Liang, Y Feng… - Advanced Optical …, 2024 - Wiley Online Library
Single‐molecule white‐light and near‐infrared circularly polarized luminescent materials
are effective complements to the demonstrated enhancements of visible emission in the high …

Photo-, Thermo-, Electrochromic, Erasable Inkless Printing, Ions Detection, and UV Detector Properties of Viologen Compounds Based on Homomolybdate/Keggin …

S Yu, J Ying, A Tian, M Yang, X Wang - Inorganic Chemistry, 2023 - ACS Publications
Three POMs-based viologen compounds with different structures were successfully
constructed under solvothermal and hydrothermal conditions,[Cu (1, 4-cby) 2 (H2O) 0.5 (β …

Piezofluorochromism in Covalent Organic Frameworks: Pressure‐induced Emission Enhancement and Blue‐Shifted Emission

J Fang, X Yu, Y Liu, Y Yusran, Y Wang… - Angewandte Chemie …, 2024 - Wiley Online Library
Achieving enhanced or blue‐shifted emission from piezochromic materials remains a major
challenge. Covalent organic frameworks (COFs) are promising candidates for the …

A rigid-flexible steric blocking strategy for highly bright and ultrawide piezochromism in the deep-red/near-infrared region

C Li, Q Zhang, J Sun, K Wang, M Ouyang… - Journal of Materials …, 2023 - pubs.rsc.org
Metal-free near-infrared (NIR) piezochromic materials (PCMs) have critical applications as
sensors and probes, particularly those with high luminescence efficiencies, ultrawide …

Rational Design of Bipolar Host and Thermally Activated Delayed Fluorescence Materials in Donor–Acceptor Molecular Architecture: A Theoretical Study

C Zheng, J Deng, Y Qi, C Sun, D Cui… - The Journal of …, 2024 - ACS Publications
Donor–acceptor (D–A) molecules have drawn massive attention recently in the design of
high-performance materials, but the underlying reasons for the magic abilities of D–A …

Computational High-Pressure Chemistry: Ab Initio Simulations of Atoms, Molecules and Extended Materials in the Gigapascal Regime

F Zeller, CM Hsieh, W Dononelli, T Neudecker - 2023 - chemrxiv.org
The field of liquid-phase and solid-state high-pressure chemistry has exploded since the
advent of the diamond anvil cell, an experimental technique that allows the application of …

JEDI: A versatile code for strain analysis of molecular and periodic systems under deformation

H Wang, S Benter, W Dononelli… - The Journal of Chemical …, 2024 - pubs.aip.org
Stretching or compression can induce significant energetic, geometric, and spectroscopic
changes in materials. To fully exploit these effects in the design of mechano-or piezo …

Structural and Optical Modulations in Covalent Organic Frameworks via Pressure-treated Engineering

J Fang, X Yu, Y Liu, Y Yusran, Y Wang, V Valtchev… - 2024 - chemrxiv.org
Piezochromic materials, exhibiting outstanding pressure-responsive performance including
pressure-induced emission en-hancement (PIEE), blue-shifted emission, white-light emitting …