Journal: CMC-Computers, Materials & Continua (SCI IF=2.0)

🔗SI URL: https://www.techscience.com/cmc/special_detail/photophysical_mechanism

📅 Submission Deadline: 20 March 2025

🌟 Guest Editors:

Prof. Chao Wang, National Engineering Research Center of Biomaterials, Nanjing Forestry University, Nanjing, 210037, China

🔍 Summary:

First principles calculations based on density functional theory play an important role in gaining a deeper understanding of the excellent properties of organic small molecules, semiconductor quantum dots, and solid materials, and further improving energy conversion efficiency. The development of advanced theoretical calculation methods and the improvement of computing power enable people to use quantum chemistry methods to calculate the excited state electronic structure and spectra of complex systems.

The key to understanding the interface physics and chemistry of complex systems at the molecular level lies in accurately measuring the interface molecular structure, intermolecular interactions, as well as electron and energy transfer dynamics in situ and in real-time. However, the methods for experimentally characterizing the photophysical mechanisms of complex interface systems in real environments are still in their infancy. Therefore, it is necessary to use computational materials science and computational molecular biology as important supplements to experimental methods. This special issue will help people deepen their understanding of the necessity of this method in scientific research.

The theme of this special issue focuses on the photophysical mechanism of liquid and solid phases based on theoretical calculations. Both original research and reviews will be considered. The following subtopics are the particular interests of this special issue, including but not limited to: such as the photophysical mechanisms of excited state hydrogen bonds in solutions, excited state dynamics of supramolecular and complex systems, and solid-state carrier dynamics of lead-free perovskite nanocrystals and organic semiconductors.

Key Words:

Electronic structure calculation, Excited State Carrier Dynamics, Non-Adiabatic Molecular Dynamics, Optoelectronic Semiconductor, Quantum Dot, Photocatalytic and Electrocatalytic Reactions, Calculation and Simulation of Excited State Proton Transfer, Calculation and Simulation of Luminescent Materials and Molecular