Event Information
Sean C. Smith, Ph.D., Director
(Oak Ridge National Laboratory, Ctr. for Nanophase Materials Science Div.)
Computational Studies of Molecular Mechanisms in Fluorescent Protein Imaging and in Graphene-based Supercapacitors
Chemistry Seminar
Computational Studies of Molecular Mechanisms in Fluorescent Protein Imaging and in Graphene-based Supercapacitors
- Abstract:
An overview is presented of first-principle molecular computations that contribute to an understanding of how molecular mechanisms underlie performance in imaging and energy technologies: (i) we explore using QM/MM methodologies the impact of cis-trans isomerization in the chromophore of the HcRed protein on its fluorescent brightness; and (ii) we explore the influence of edge doping on graphene-based supercapacitance in aqueous solution, suggesting a remarkably simple rule for understanding the capacity for proton loading at the graphene edge.
Host: Weitao Yang
Chemistry Seminar