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Renai Chen

Postdoc Research Associate

computational chemistry and material sciences

Renai Chen

Office: TA-03, Bldg 1690, Rm 125
Mail Stop: B258
Phone: (505) 000-0000
Fax: (505) 665-2659
home page

Research highlight
    My research covers a broad spectrum of computational sciences, with a particular emphasis on physical chemistry, condensed matter physics and material sciences. Examples of my research highlights include chemical dynamics, electronic and phononic transports, electron transfer in multithermal environments, molecular junction heat conduction, and so on. I have employed many tools and techniques available to computational chemistry and physics, ranging from Nonequilibrium Green’s function based quantum calculations to full force field based classical MD simulations. Currently, I am combining machine learning and data-driven methods with traditional theoretical approaches to make accurate predictions to dynamical systems and achieve optimal designs of future molecular computations.
 Educational Background/Employment:
  • Ph.D. (2021) Theoretical and computational chemistry, University of Pennsylvania
  • M.S. (2015) Theoretical physics, Fudan University, China
  • B.S. (2011) Physics, Zhejiang Normal University, China
  • Employment:
    • 2022-present: Postdoctoral Research Assosciate, Los Alamos National Laboratory, Los Alamos, NM
    • 2016-2021: Research Assistant, University of Pennsylvania, Philadelphia, PA
    • 2015-2016: Teaching Assistant, University of Pennsylvania, Philadelphia, PA

Research Interests:

  • Molecular Energy Transport
  • Nonequilibrium Stochastic Molecular Dynamics
  • Computational Design of Novel Nanoscale Device and Circuits
  • Machine Learning Informed Optimizations

Selected Recent Publications:

  1. Chen, R., Sharony, I., Nitzan, A., Local Atomic Heat Currents and Classical Interference in Single-Molecule Heat Conduction, The Journal of Physical Chemistry Letters. 11,4261-4268 (2020).
  2. Sharony, I., Chen, R., Nitzan, A., Stochastic Simulation of Nonequilibrium Heat Conduction in Extended Molecular Junctions, The Journal of Chemical Physics (Editor's pick). 153,144113 (2020).
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