The Chen Lab      for Theoretical and Computational Chemistry

        Department of Chemistry,  George Washington University

Research in our group aims to understand the electronic structure of functional materials under various non-equilibrium conditions, 
such as light irradiation and bias voltage, through computer simulations.
   quantum mechanics/classical electrodynamics modeling                     photo-induced electron transfer rate                                                      photoconductive molecular junction

We are particularly interested in developing time-dependent optical theories for the modeling of photon-electron interaction, the fundamental driving force for numerous solar energy applications, including solar cells, water splitting and carbon capture. Another line of our research focuses on the systematic design of photoconductive molecular electronics, a promising single-electron-transport device that may potentially extend Moore’s law for the era of quantum computing. A hybrid DFT/FEM (density functional theory/finite element method) approach is being actively developed to automatically account for the polarization-corrected biased potential for a closed quantum system embedded in an open region of good conductor. As a computational chemistry group that enjoys preferential access to some of the world’s fastest supercomputers, we also devote a substantial amount of efforts to implement, optimize and deploy massively scalable quantum mechanics software on a wide range of modern computer architectures.        

                Principal Investigator:               Hanning Chen
                                                                          Assistant Professor, Department of Chemistry
                                                                          George Washington University
                                                                          Postdoc, Northwestern University
                                                                          Ph.D.,    University of Utah
                                                                          M.S.,      University of New Orleans
                                                                          B.S.,       University of Science and Technology of China      

  Current Members:

             Edward Ko                          Dr. Justin E. Elenewski                        Jason Vargas                                  Breona Jones 
     Project: Spin separation           Project: Quantum transport          Project: Molecular Dynamics           Project: Charge Transfer
               The Chen group currently has several immediate openings for highly motivated Ph.D. graduate students, who are interested in chemical theories and computer simulations, 
               broadly defined. Previous research experience in numerical modeling of chemical and biological systems is prefered, but not required. The group members will gain the access
               to some of the world's fastest supercomputers to push the limits of scientific computing. We will also enjoy the stimulating and collegiate environment that is uniquely offered
               by GWU and its nearby federal laboratories. A competitive stipend is provided in addition to a full tuition waiver.    

               Undergraduate students are always welcome to participate in our research program. Please contact Prof. Chen to discuss your research plans. 

  Group Alumni:


                   Ankit Shah                           Wendy Sun                      Ulyana S. Cubeta                         Dr. Likai Yan
        Peer-reviewed articles: (h-index: 17)
                33.  Functional mode singlet fission theory. J. E. Elenewski, Cubeta, U. S., Ko, E., and Chen, H.
                        Journal of Physical Chemistry C. 2017, 121, 4130-4138

                32.  Visible-light-responsive graphitic carbon nitride (g-C3N4): rational design and photocatalytic applications for water treatment.
                        Q. Zheng, Durkin, D. P., Elenewski, J. E., Sun, Y. X., Banek, N. A., Hua, L., Chen, H., Wagner, M. J., Zhang, W., and Shuai, D.
                        ACS Envrionemental Science and Technology, 2016, 50,12938-12948

                31.  Functional mode hot electron transfer theory. J. E. Elenewski, Cai, J. Y., Jiang, W., and Chen, H.
                       Journal of Physical Chemistry C. 2016, 120, 20579-20587

                30.  Computational modeling of self-trapped electrons in rutile TiO2. L. Yan, Elenewski, J. E., Jiang, W., and Chen, H.
                       Physical Chemistry Chemical Physics. 2015, 17, 29949-29957

                29.  Local DNA dynamics shape mutational patterns of mononucleotide repeats in human genomes. A. Bacolla, Zhu, X., Chen, H.,
                       Howells, K., Cooper, D. N., and Vasquez, K. M. 
                       Nucleic Acids Research. 2015, 43, 5065-5080 

                28. Migration of Holstein polarons in anatase TiO2. L. Yan and Chen, H.
                      Journal of Chemical Theory and Computation. 2014, 10, 4995-5001 
                27. Real-time transport in open quantum systems from PT-symmetric quantum mechanics. J. E. Elenewski and Chen, H.
                      Physical Review B.  2014, 90, 085104-085117
                26. Functional mode electron transfer theory. H. Chen. 
                      Journal of Physical Chemistry B. 2014, 118, 7586-7593

                25. QM/MM study of photo-induced reduction of a tetrahedral Ag20 cluster by a Ag atom. H. Chen, Ratner, M. A. and Schatz, G. C.
                      Journal of Physical Chemistry C.  2014, 118, 1755-1762 
                24. Experimental and theoretical studies of plasmon-molecule interactions. H. Chen, Schatz, G. C., and Ratner, M. A.
                      Reports on Progress in Physics.  2012, 75, 96402-96436 

                23. Computational modeling of plasmon-enhanced light absorption in a multi-component dye sensitized solar cell. H. Chen, Blaber, M.,
                      Standridge, S. D., DeMarco, E., Hupp, J. T., Ratner, M. A. and Schatz, G. C.
                      Journal of Physical Chemistry C. 2012, 116, 10215-10221 

                22. Time-dependent theory of the rate of photo-induced electron transfer. H. Chen, Ratner, M. A. and Schatz, G. C.
                      Journal of Physical Chemistry C. 2011, 115, 18810-18821

                21. Theoretical calculation of the photo-induced electron transfer rate between a gold atom and a gold cation solvated in CCl4. H. Chen,  
                      Ratner, M. A. and Schatz, G. C.
                      Journal of Photochemistry and Photobiology A: Chemistry. 2011, 211, 143-147

                20. Atomistic simulation and measurement of pH dependent cancer therapeutic interactions with nanodiamond carrier. A. Ashfaq, Lam, R., Chen, H.,
                      Lee, J., Schaffer, D., Barnard, A., Schatz, G C., Ho, D., and Liu, W. K.
                      Molecular Pharmaceutics. 2011, 8, 368-374

                19. Enhancement of proton conductance by mutations of the selectivity filter of Aquaporin-1. H. Li, Chen, H., Steinbronn, C., Wu, B., Beitz, E.,
                      Zeuthen, T., and Voth, G. A.  
                      Journal of Molecular Biology. 2011, 407, 607-620

                18. Classical electrodynamics coupled to quantum mechanics for calculation of molecular optical properties: a RT-TDDFT/FDTD approach.
                      H. Chen, McMahon, J. M., Ratner, M. A., and Schatz, G. C.
                      Journal of Physical Chemistry C. 2010, 114, 14384-14392

                17. Photoinduced electron transfer from rail to rung within a self-assembled oligomeric porphyrin ladder. C. She, Lee, S. J., McGarrah, J. E., 
                      Vura-Weis, J, Wasielewski, M. R., Chen, H., Schatz, G. C., Ratner, M. A., and Hupp, J. T.
                      Chemical Communications. 2010, 46, 547-549

                16. Kinetics of proton migration in liquid water. H. Chen, Voth, G. A., and Agmon, N.
                      Journal of Physical Chemistry B. 2010, 114, 333-339

                15. Efficient multistate reactive molecular dynamics approach based on short-ranged effective potentials. H. Chen, P. Liu and Voth, G. A.
                      Journal of Chemical Theory and Computation. 2010, 6, 3039-3047 (The authors H. Chen. and P. Liu contributed equally)

                14. A computer simulation model for proton transport in liquid imidazole. H. Chen, Yan, T., and Voth, G. A.
                      Journal of Physical Chemistry A. 2009, 113, 4507-4517
                13. Unusual hydrophobic interactions in acidic aqueous solutions. H. Chen, Xu, J., and Voth, G. A.
                      Journal of Physical Chemistry B. 2009, 113, 7291-7297

                12. Hydrated excess proton at water-hydrophobic interfaces. S. Iuchi, Chen. H., Paesani F., and Voth, G. A.
                      Journal of Physical Chemistry B. 2009, 113, 4017-4030

                11. Special pair dance and partner selection: elementary steps in proton transport in liquid water. O. Markovitch, Chen. H., Izvekov, S., Paesani, F.,
                      Voth, G. A. and Agmon, N.
                     Journal of Physical Chemistry B. 2008, 112, 9456-9466

                10. An improved multistate empirical valence bond model for aqueous proton solvation and transport. Y. Wu, H. Chen, Wang, F., Paesani, F.,
                      and Voth, G. A.
                     Journal of Physical Chemistry B. 2008, 112, 467-482 (The authors Y. Wu and H. Chen. contributed equally)               
                 9. Proton solvation and transport in aqueous and biomolecular systems: Insights from computer simulation. J. M. Swanson, Maupin, M., Chen. H., 
                     Peterson, M. K., Xu, J., Wu, Y., and Voth, G. A.
                     Journal of Physical Chemistry B. 2007, 111, 4300-4314

                 8. Proton transport behavior through the influenza A M2 channel: Insights from molecular simulation. H. Chen, Wu, Y., and Voth, G. A.
                     Biophysical Journal. 2007, 93, 3470-3479
                 7. Charge delocalization in proton channels, I: The aquaporin channels and proton blockage. H. Chen, Ilan, B., Wu, Y., Zhu, F., Schulten, K.,
                     and Voth, G. A.
                     Biophysical Journal. 2007, 92, 46-60

                 6. Origin of proton transport behavior from selectivity domain mutations of the aquaporin-1 channel. H. Chen, Wu, Y.,and Voth, G. A.
                     Biophysical Journal. 2007, 90, L73-75

                 5. Magnetic storage device using induced magnetic reversal of a cobalt element array. H. Chen, and Whittenburg, S. L.
                     Journal of Applied Physics. 2003, 94, 5278-5282

                 4. Phase transitions of short chains at ultralow temperature. L. Huang, He, X., Wang, Y., Chen, H., and Liang, H.
                     Journal of Chemical Physics. 2003, 119, 2432-2438

                 3. Monte Carlo simulation on the indirect exchange interactions of Co-doped ZnO film. A. F. Jalbout, Chen, H., and Whittenburg, S. L.
                     Applied Physics Letter. 2002, 81, 2217-2219          

                 2. Monte Carlo simulation on thermodynamic properties of a heteropolymer chain. Y. Wang, Chen, H., and Liang, H.
                     Journal of Chemical Physics. 2001, 115, 3951-3956
                 1. First-order transition of a homopolymer chain with Lennard-Jones potential. H. Liang and Chen, H.
                     Journal of Chemical Physics. 2000, 113, 4469-4471

         Book Chapters:
                 2. "Classical Electrodynamics Coupled to Quantum Mechanics for Calculation of Molecular Optical Properties: An RT-TDDFT/FDTD Approach"
                     H. Chen, McMahon, J. M., Ratner, M. A., and Schatz, G. C.
                     Advances in FDTD Computational Electrodynamics: Photonics and Nanotechnology.
                     Artech House, Norwood, MA, 2013, ISBN: 9781608071708

                 1. "Plasmon-enhanced Solar Chemistry: Electrodynamics and Quantum Mechanics"
                     H. Chen, Schatz, C. G., and Ratner, M. A.
                     Solar Energy Conversion: Dynamics of Interfacial Electron and Excitation Transfer. 
                     Royal Society of Chemistry, Cambridge, Untied Kingdom, 2012, ISBN: 9781849733878


                                                 Dr. Hanning Chen was the receipts of the following scholar awards:

                                                                                Chemical Computing Group Excellence Award, American Chemical Socieity, 2008
                                                                                Cheves T. Walling Outstanding Graduate Research Award, University of Utah, 2008
                                                                                Student Travel Grant Award, American Biophysical Society, 2007
                                                                                Henry Eyring Research Fellowship, University of Utah, 2003      

                                                            The research of our group has been generously supported by

                                                                                Faculty Summer Research Fellow, Office of Naval Research, 2017 
                                                                                National Institute of Food and Agriculture, USDA-NIFA-AFRI-005843, Department of Agriculture, 2017-2020
                                                                                ASCR Leadership Computing Challenge Award, DE-AC02-06CH11357, Department of Energy, 2016-2017
                                                                                ASCR Leadership Computing Challenge Award, DE-AC02-06CH11357, Department of Energy, 2015-2016 
                                                                                Columbia College Facilitating Fund, George Washington University, 2015-2016 
                                                                                Dean's Interdisciplinary Collaboration Excellence Award, George Washington University, 2015-2016
                                                                                University Facilitating Fund, George Washington University, 2013-2014
                                                                                Preflight Allocation Grant, ALCF-153379, Argonne Leadership Computing Facility, 2013-2015
                                                                                Regular Allocation Grant, TG-CHE130008, Texas Advanced Computing Center, 2013-2015
                                                                                Startup Funds, George Washington University, 2012-2018  
                                                                                Startup Allocation Grant, TG-CHE120041, Texas Advanced Computing Center, 2012-2013
                                                                                Research Allocation Grant, Shanghai Supercomputer Center, 2010-2013
               Prof. Chen teaches ungraduate level course "Physical Chemistry II" (CHEM 3172) in the spring semester of 2016-2017 academic year.

                                                                                           The syllabus is avaiable here for download.

           Lecture_1      Lecture_2      Lecture_3      Lecture_4       Lecture_5       Lecture_6       Lecture_7       Lecture_8         Lecture_9        Lecture_10

           Lecture_11     Lecture_12     Lecture_13     Lecture_14      Lecture_15      Lecture_16      Lecture_17     Lecture_18     Lecture_19      Lecture_20

           Lecture_21       Lecture_22        Lecture_23
                                  Our group has been actively involved in the development of many open-source computational chemistry packages, including CP2K, Gromacs and NWChem.

                                                                          Some in-house software will also be available for download soon.  
                    01/26/2017             Congratulations to Justin, Ulyana and Edward for our singlet fission paper accepted by the Journal of Physical Chemistry C. 

                    11/04/2016             A collaborative article has been published on ACS Environmental Science and Technology. Congratulations to Justin and all others. 

                    02/23/2016             Congratulations to Justin, Jesse and Wei for the acceptance of our hot electron transfer paper accepted by the Journal of Physical Chemistry C.

                    10/05/2015             Congratulations to Likai and Justin for our second polaron migration article accepted by the Physical Chemistry Chemical Physics.  

                    04/08/2015             We just publish an article on Nuclei Acids Research in collaboration with Vasquez group (U. Texas at Austin) and Cooper group (Cardiff University, UK)

                    09/30/2014             Congratulations to Likai for the acceptance of our polaron migration paper by the Journal of Chemical Theory and Computation!  

                    07/23/2014             Congratulations to Justin! Our PT-symmetric quantum transport paper accepted by Physical Review B. 

                    06/24/2014             Welcome to Breona Jones, an ACS SEED scholar !

                    06/22/2014             Welcome to Jason Vargas, a high school researcher from Wheaton High School !

                    06/12/2014             Our functional mode electron transfer paper accepted by the Journal of Physical Chemistry B.  

                    01/27/2014             Welcome to Dr. Justin E. Elenewski, a postdoctoral fellow from Virginia Commonwealth University 

                    12/02/2013             Welcome to Dr. Likai Yan, a visiting scholar from Northeastern Normal University of China.

                    05/08/2013             Congratulations to Ulyana Cubeta on winning the NSF student travel grant to attend XSEDE13 conference at San Diego, California!                  
                    02/12/2013             Welcome to Ankit Shah, our undergraduate researcher ! 

                    09/09/2012             Prof. Chen is designated by NSF as the XSEDE Campus Champion at the George Washington University. 

                     09/07/2012             Welcome to Ulyana Cubeta, who joins our lab as rotation graduate student!

                     08/29/2012             Welcome to our high school researcher, Edward Ko!

                     05/01/2012             The website of Chen group is officially launched. 

                     03/14/2012             Dr. Hanning Chen accepts an offer from the George Washington University to start as assistant professor of chemistry in the summer of 2012 .
                                                             The Chen Group is located at the historic Foggy Bottom campus of the George Washington University.
                                                                                       we are just several blocks away from the beautiful National Mall.

                                                                      Address:         Prof. Hanning Chen                        
                                                                                                Room 4510
                                                                                                Science and Engineering Hall                        
                                                                                                800 22nd Street, NW
                                                                                                Washington, DC 20052

                                                                      Phone:             1-202-994-4492
                                                                      Fax:                  1-202-994-5677 


                                                             Everyone is welcome to visit the Chen Lab.
                                                                      Stop by today !