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Theoretical/Computational Chemistry

Haobin Wang

Dr. Wang's main research interest is in quantum dynamical study of charge and energy transfer processes in various chemical and biochemical environments ranging from nano-scale to condensed phase.  The research has a close connection to modern ultrafast nonlinear optical experiments (femtochemistry). He is in active collaboration with several theoretical and experimental groups in the United States, Europe, Israel, and China. The main thrust of his research is the development of the multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) theory, a powerful method for propagating wave packet in very large systems. Alongside the formal development of the theory, a general-purpose computer program and has also been written by him for carrying out computations on modern state-of-the-art computer platforms. His group typically includes a mixture of graduate and undergraduate students. Research skills developed in his group include a comprehensive knowledge of mathematics, physics, and chemistry, as well as significant skills in high-performance scientific computation.  Most of the calculations are performed on the massively parallel supercomputer systems at National Energy Research Scientific Computing (NERSC) center.

Current Research Projects
  • Dynamical studies of photo-induced electron transferreactions in dye-sensitized solar cells
  • Reaction at surfaces
  • Nonequilibrium quantum transport through molecular junction devices
  • Mechanistic study on some organic and inorganic reactions