New Energy Storage and Energy Generation Materials from First-Principles Calculations
It has now been demonstrated that density functional theory (DFT) calculations can be used to design new materials in several technological areas from first principles. This first part of this talk will cover our efforts in applying DFT calculations towards the design of new materials for next-generation energy storage (Li ion and multivalent ion batteries) and energy generation (thermoelectric materials).
Structures, Devices and Architectures for NanoscaleSolutions in Electrical Energy Storage
Nano science and technology promise enhancement to batteries and capacitors through higher power at given energy, accompanied by new possibilities for better capacity retention and safety.
Optical Nano-Imaging of Graphene and Beyond
This Integrated Imaging Initiative Seminar will take place in Building 241, Conference Room C201.

Joint Density-Functional Theory for Atomically Detailed Structure of the Electrode/Electrolyte Interface
Understanding the complex and inherently multi-scale interface between a charged electrode surface and a fluid electrolyte would inform design of more efficient and less costly electrochemical energy storage and conversion devices. Joint density-functional theory (JDFT) bridges the relevant length-scales by joining a fully ab initio description of the electrode with a highly efficient, yet atomically detailed classical DFT description of the liquid electrolyte structure.
Spin Dynamics and Transport Studies by Ferromagnetic Resonance (FMR) Based Techniques
Generation and manipulation of spin is of central importance in modern physics. This intense interest is driven in part by exciting new phenomena such as spin Hall effects and spin transfer torque as well as by the growth in new tools enabling microscopic studies. Ferromagnetic resonance (FMR) is a powerful technique to study both macro and nano-scale spin ensembles, and also an effective method to generate pure spin currents.
Electronic and Optical Excitations in TiO2 Nano Crystals from First Principles
With advances in theoretical understanding and computing power, first-principles methods can be used to probe the electronic structure and excited state properties of materials at ever-greater accuracy. In particular, time-dependent density-functional theory (TDDFT) and the GW approximation can often simulate excitations from valence states in good agreement with experimental measurements (e.g., from VEELS, IXS, and PES). However, first-principles calculations remain computationally expensive, and limit the size of the material being studied.
The K-kit: A Convenient Way for Transmission Electron Microscopic Observation of Nanoparticles in Liquid Samples
Nanoparticles-based formulation for molecules of theranostic purposes has drawn much attention recently. Electron microscope-based characterization on these nanoparticles, such as size, shape and aggregation/agglomeration while they are present in biological fluids such as blood provides important information related to the ADME (absorption, distribution, metabolism and distribution), yet remains to be a challenging task as conventional EM-based observations are performed under vacuum.