Kungliga Tekniska Högskolanhttps://www.kth.se/profile/lxin
- Metal-assisted nonlinear optics
We introduce a quantum mechanics capacitance molecular mechanics (QMCMM) approach for computation of linear and quadratic response properties of molecules in heterogeneous environments, such as metal surfaces or nanoparticles embedded in solvents. This approach enables studies of properties and spectra of systems embedded in or placed at arbitrary shaped metallic surfaces, clusters, or nanoparticles.
J. Chem. Theory Comput.: Two-Photon Absorption
Phys. Chem. Chem. Phys.: Nonlinear Optical Properties
J. Phys. Chem. C: Electronic Circular Dichroism
J. Chem. Theory Comput.: Linear Response Properties
- Chemical Self-assemblies
Theoretical simulations provide insight into the working mechanisms of multifunctional self-assemblies based on unimolecular platforms and enables in silico design of promising nanomaterials for biological applications, as exemplified by our collaborated efforts on the realization of multicolor luminescence on unimolecular platforms and chirality control of gold nanoparticle superstructures.
Phys. Chem. Chem. Phys.: Chiral Symmetry Breaking
J. Am. Chem. Soc.: Topochemical Polymerization
J. Am. Chem. Soc.: Templated Chirality Control
J. Am. Chem. Soc.: Unimolecular Multicolor Luminescence
- Dye-sensitized solar cells
In collaboration with experimental chemists, time-dependent density functional theory calculations help figure out the potential of the novel D-A-π-A framework proposed for designing sensitizers for dye-sensitized solar cells. The ancillary acceptor narrows the bandgap and broadens the absorption spectrum by providing strong electron-withdrawing character and enhancing electron delocalization, which eventually lead to improved light-harvesting efficiency.
ACS Appl. Mater. Interfaces: Pyrido[3,4-b]pyrazine
J. Mater. Chem. C: Bis(octyloxy)benzo-[c][1,2,5]thiadiazole
ACS Sustain. Chem. Eng.: Benzothiadiazole in D-A-π-A
Adv. Funct. Mater.: D-A-π-A Sensitizer
- Luminescent sensors
In collaboration with experimentalists, we developed fluorescence "turn-on" cyanide probes which has the advantages of simplicity, high sensitivity, low cost, and extraordinary signal-to-noise ratio, to cope with the environmental contamination problems of cyanide due to its high toxicity and widespread use in industrial processes. In particular, electronic structure calculations helped to elucidate the underlying mechanism of fluorescence-based sensing.
RSC Adv.: Detection of Cyanide in Aqueous Media
Sens. Actuators B Chem.: Red "Turn-on" Cyanine Chemodosimeter
Chem. Commun.: Fluorescence "Turn-on" Cyanide Probes
ACS Appl. Mater. Interface: Near-Infrared Cyanide Chemodosimeter