Welcome to the CSM.
Our main research focus has been the theoretical design and experimental development of novel functional molecular/material systems and molecular/nano devices through the understanding of molecular functional mechanisms and assemblies. In sharp contrast to conventional host-guest chemistry, the guests in our case include photons, electrons, and protons as well as molecules and ions. Thus, our study includes understanding the static and dynamic properties of nanomaterials by elucidation of matter-photon/electron interactions.
Based on the sophisticated theoretical modeling with state-of-the-art super-computer aided nano-material design approaches, we better understand the intriguing molecular assembly phenomena and molecular self-engineering processes. This has allowed the design of new functional materials with intriguing molecular architectures which are host to a range of new chemistry and physics. Subsequently, we have demonstrated the successful synthesis and fabrication of nano-materials and devices such as nanolenses, graphene sheets, organic nanotubes, and molecular sensors/sorters.
Our research can be outlined as theoretical/computational design and experimental demonstration of functional nanomaterials/nanodevices toward new chemistry and physics.
* Theory: ab initio theory, DFT, DMatFT, Coupled Cluster theory, Equation of Motion (EOM), TDDFT, NEGF, DynMFT, GW, Quatum Monte Carlo (QMC), Car-Parrinello MD (CPMD), ab initio MD (AIMD), DFTB, Monte Carlo (MC) simulation, QM/MM, Kinetic Monte Carlo (KMC), Meta/Hyper-dynamics, NEGF-TDDFT, Path Integral, Entanglement perturbation theory (EPT).
* Experiment: (i) Nanomaterials, (ii) Nanodevices, Molecular electronics, (iii) Nano-Optics/Photonics, (iv) Nano-IT-Bio fused systems, (v) Mechanical nanodevices.
* Application: Molecular electronics/spintronics/photonics, Graphene/CNT devices, Quantum information processing, Attosecond dynamics, Light harvesting devices, energy materials, Green chemistry, Ultafast DNA sequencing, Biosensing, Nano-surgery (Molecular Robot).