Computational Studies of Charge and Energy Transfer in Porphyrin and Bacteriochlorin Arrays

Elena Jakubikova
North Carolina State University

Will be presenting 

 COMPUTATIONAL STUDIES OF CHARGE AND ENERGY TRANSFER IN PORPHYRIN AND BACTERIOCHLORIN ARRAYS

Covalently linked porphyrin arrays have gained a lot of interest as building blocks of artificial light-harvesting systems. At the same time, these systems present a challenge for computational chemistry due to their relatively large size. We have developed and implemented an energy-based fragmentation methodology that allows us to perform structure optimizations, orbital analysis, as well as time-dependent density functional theory calculations on extended arrays of porphyrins and bacteriochlorins. This talk will give an overview of our efforts to model ground and excited state properties of porphyrin and bacteriochlorin arrays of various sizes. They include ground state hole
transfer in oxidized porphyrin dyads, excited state energy transfer in a multi-porphyrin array, and the role of linker groups in designing bacteriochlorin arrays with desired properties.

Monday, February 25, 2013 @ 4:00pm Rm. 115 Burson
Refreshments served @ 3:45

Bio:

Dr. Elena Jakubikova joined the Chemistry Department at North Carolina State University in 2010, following a postdoctoral appointment at Los Alamos National Laboratory. She obtained her B.S./M.S. degree in Physics in 2000 from Comenius University in Slovakia. She then pursued graduate studies at Colorado State University, where she obtained M.S. degree in Mathematics (2005) and Ph.D. degree in Chemistry (2007). Her current research interests include theoretical investigation of ground and excited-state properties of photoactive molecules relevant to their light-harvesting capabilities, and development of new computational approaches for ab-initio calculations of large molecular assemblies.