Special events.

A Solvent Dependent Study of UV-VIS Chromophores using TD-INDO/S and TD-DFT Methods

This talk in three parts will discuss work done on the effect of solvents on computed UV-VIS properties of mostly organic conjugated chromophores. The CEO method of Mukamel, Tretiak and coworkers, including use of a modified COSMO solvation scheme, was applied to some photographic dyes used in color photography using Zerners INDO/S Hamiltonian.   These same dyes plus an additional 63 chromophores were studied using Grimmes 5th -rung B2-PLYP TDDFT method, the TZVP basis set and TURBOMOLE.

First Principles Approaches to Design of Materials with applications to Catalysis, Nanoelectronics, Fuel Cells, Superconductivity, and Microelectronics Processing

Advances in theoretical and computational chemistry are making it practical to consider fully first principles (de novo) predictions of important systems and processes in the Chemical, Biological, and Materials Sciences. Our approach to applying first principles to such systems is to build a hierarchy of models each based on the results of more fundamental methods but coarsened to make practical the consideration of much larger length and time scales.

Thermal effects in static friction: thermolubricity. A molecular dynamics study

In this lecture we will present a detailed MD study of the static friction, as a function of temperature between two thick slabs. We will study the system N2/Pb which has been extensively studied experimentally in the last decade. We will start by considering the phonon interaction between the two blocks. To this purpose we have to consider the substrate as formed by a crystal of vibrating atoms. In this way the scattering of the particles of the upper block with those of the lower block is inelastic and there is an exchange of phonons.

Probing Single-Molecule Electron Transfer Dynamics

Interfacial electron transfer dynamics is important for environmental and catalytic reactions. Extensive ensemble-averaged studies have indicated inhomogeneous and complex dynamics of interfacial ET reactions. To characterize the inhomogeniety and the complex mechanism, we have applied single-molecule spectroscopy and correlated AFM/STM imaging to study the interfacial ET dynamics of dye molecules adsorbed at the surface of TiO2 nanoparticles (1-5). The interfacial ET activity of individual dye molecules showed fluctuations and intermittency at time scale of milliseconds to seconds.

Pages

Subscribe to RSS - Seminar