My research is concerned with structural and dynamic processes in nanometer scale materials, and in the more traditional chemical physics problems, such as self-diffusion, chemical reactions, and quantum dynamics in condensed phase systems.

• Structure, electronic and conductance properties of nanomaterials: The problems we study include structure of passivated semiconductor nanocrystals and their electronic and optical properties, effects of the surroundings on conductance properties in carbon nanotubes. In addition we study the structure, electronic and conductance properties of materials based on carbon nanotubes, such as nanorings. The research involves the development of numerical tools to study these large systems as well as the development of new models.
   
• Theory of self-assembly and crystallization of nanocrystals: In particular, the classification of the dominant interaction terms between nanoparticles in solutions. We have studied the solvent-mediated interaction potential between nanocrystals using integral equation theory, and classified the role of the solvent in normal and supercritical condition on the interactions between nanocrystals. In addition we focus on understanding fundamental questions regarding the self-assembled structures, such as the thermodynamic stability of the 2D and 3D structures, what molecular parameters control the shape and size of the formed structures, and what are the relevant time scales for the self-assembly process.
   
• Quantum dynamics in condensed phase system. We have considered several generic problems in condensed phase dynamics, and examined several commonly used mixed quantum-classical approximations. In many situations the mixed quantum-classical approximations are insufficient to describe the quantum dynamics. We are currently involved in developing methods for simulating the dynamics in quantum many-body systems using image enhancement technology such as Maximum Entropy algorithms. In addition we have developed a quantum molecular hydrodynamic approach, based on a quantum mode-coupling theory, to study dynamical fluctuations in highly quantum systems.

"A Coarse-Grained Model for a Nanometer Scale Molecular Pump", with O. Hod, Proc. Natl. Acad. Sci. USA 100, (2003).

"Analytic Continuation for Quantum Nonadiabatic Rate Constants", with A.A. Golosov and D.R. Reichman, J. Chem. Phys. 118, 457-460 (2003).

"Collective and Single Particle Dynamics in Liquid ortho-Deuterium: A Quantum Mode-Coupling Approach", with D.R. Reichman, Europhys. Lett. 60, 656-662 (2002).

"Solvophobic and Solvophilic Effects on the Potential of Mean Force Between Two Nanoparticles in Binary Mixtures", with S.A. Egorov, Nanoletters 2, 69-72 (2002).

"Molecular Hydrodynamic Approach to Dynamical Correlations in Molecular Quantum Liquids", with D.R. Reichman, Phys. Rev. E 65, 036111 1-4 (2002).

"A Self-Consistent Mode-Coupling Theory for the Self-Diffusion in Quantum Liquids", with D.R. Reichman, Phys. Rev. Lett. 87, 265702 (2001).

"Structure and Electrostatic Properties of Passivated CdSe Nanocrystals", J. Chem. Phys. 115, 1493-1497 (2001).

"Quantum Mechanical Canonical Rate Theory: A New Approach Based on the Reactive Flux and Numerical Analytic Continuation Methods", with G. Krilov, and B.J. Berne, J. Chem. Phys. 112, 2605-2614 (2000).

"Electronic Properties of CdSe Nanocrystals in the Absence and Presence of a Dielectric Medium", with B. Hetenyi, B.J. Berne and L.E. Brus, J. Chem. Phys. 110 ,5355-5369 (1999).

"On the Adequacy of Mixed Quantum-Classical Dynamics in Condensed Phase Systems", with S.A. Egorov and B.J. Berne, J. Phys. Chem. B 103, 10978-10991 (1999).

"Direct Observation of Stretched-Exponential Relaxation in Low-Temperature Lennard-Jones Systems Using the Cage Correlation Function", with J.D. Gezelter, and B.J. Berne, Phys. Rev. Lett. 82 3649-3652 (1999).