Research in the Yaliraki group is concerned with developing theory to study the structure and dynamics of mesoscopic systems in complex environments. Of particular interest is understanding the properties of biomolecules and molecular-based materials when in strong interaction with their environment - such as when assembled in nanostructures. The motivation is to elucidate the microscopic driving interactions for assembly, to follow the evolution of the ensuing properties from single species to the mesoscale and to unravel the dependence of quantum properties on topology and geometry of the components of the composite system.

While accurate methods exist both for isolated small molecules and bulk materials, new theoretical methods are needed to choose the relevant variables (rather than to completely enumerate them) that span time and length scales so that mesoscopic systems at the interface of modern chemistry, materials science and chemical biology can be addressed. Our approach relies on a combination of analytical and computational tools from quantum and statistical mechanics as well as applied mathematics. We collaborate with several experimental groups in the United States, Israel and Europe.

Some problems that exemplify these ideas are listed below.

Theory of biological self-assembling complexes Aggregation in Huntington's disease Dynamics of fibril formation in neurodegenerative diseases Self-assembly of hydrophobins Theory of mesoscopic self-assembly Electrostatically-mediated carbon nanotube networks Polymer/carbon nanotube networks Theory of electrostatic imaging via AFM Stability of mixed self-assembled monolayers (SAMs) Kinetics of mixed nanoparticle assemblies Theory of Quantum Transport in molecular-based electronic devices Electronic Transport in phase separating mixed SAMs Transport in conformationally-gated junctions Directed transport through dendrimeric molecules Collaborators   R. Woscholski, Imperial J. Heath, Caltech D. Klug, Imperial R. Vilar, Imperial Ron Naaman, Weizmann