Review by Tsinghua University’s Shuai Zhigang & Ou Qi from the Institute of Chemistry: The Integration of Quantum Chemistry, Machine Learning, and Rate Theory to Advance Research on Organic Luminescent Materials

Review by Tsinghua University’s Shuai Zhigang & Ou Qi from the Institute of Chemistry: The Integration of Quantum Chemistry, Machine Learning, and Rate Theory to Advance Research on Organic Luminescent Materials

Organic light-emitting diodes (OLEDs) technology has deeply penetrated the fields of display and lighting, with its core relying on the continuous innovation of organic luminescent materials. From the initial use of traditional fluorescent materials that could only utilize 25% of singlet excitons, to phosphorescent materials and thermally activated delayed fluorescence (TADF) materials that can utilize … Read more

Compiling the Linux Version of MultiWFN from Source on Fedora 42

Compiling the Linux Version of MultiWFN from Source on Fedora 42

Reasons to recommend the Fedora series: speed and stability are the main factors.The Linux Kernel has been updated to 6.15.3-200.fc42.x86_64Multiwfn is a very powerful program for realizing electronic wavefunction analysis, which is a key ingredient of quantum chemistry. Multiwfn is free, open-source, highly efficient, very user-friendly, and flexible; it supports almost all of the most … Read more

DMOL3 Module Density of States Calculation Tutorial

DMOL3 Module Density of States Calculation Tutorial

01 Key Points Open the optimized structure, access the DMOL3 module, and perform energy calculations. In the properties, check the density of states calculation, and it is best to increase the number of k-points during the density of states calculation. Once the calculation is complete, share the tool, and it is recommended to change the … Read more