Conspectus The structures and spectroscopic properties of molecules and condensed-
phase systems are usually experimentally characterized by X-ray, infrared (IR), Raman …

Polarization plays important roles in charged and hydrogen bonding containing systems.
Much effort ranging from the construction of physics-based models to quantum mechanism …

Improving information security is a persistent challenge for conventional secrecy
approaches such as single and double encryption. In this work, programmable encryption is …

Recently, bioinspired fluorescent materials have drawn ever-increasing attention due to their
ecofriendliness and easy accessibility. Herein, we demonstrate that anthraquinone/metal ion …

Vanadium-based amorphous materials are an emerging category of lithium ion battery
cathodes with high specific capacity and high voltage performance. In this study, we …

We have developed a combined fragment-based machine learning (ML) force field and
molecular mechanics (MM) force field for simulating the structures of macromolecules in …

Recently, we developed a low-scaling Multi-Layer Energy-Based Fragment (MLEBF)
method for accurate excited-state calculations and nonadiabatic dynamics simulations of …

Photothermal therapy has become a promising approach as precision medicine to allow
spatial control of therapeutic effect only in the site of interest. However, the full potential of …

For the great progress in panel display devices, it is necessary to have a thorough
understanding of white organic light-emitting diodes (WOLEDs). In this work, we confirmed a …

Quantum chemical calculations are well-equipped to provide answers to the questions
regarding the different aspects of intermolecular interactions. We investigate the benzene …