B.S. Polymer Science and Engineering, University of Science and Technology of China-Hefei, 1999 M.S. Chemistry, University of New Orleans, 2003 Ph.D. Chemistry, University of Utah, 2008

Theoretical and Computational Chemistry, Functional materials with energy-related applications, Photoconductive molecular electronics.

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. 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. A tangible example is the facilitation of rapid photo-induced charge separation in plasmon-enhanced dye-sensitized solar cells by varying the shape, size, pattern, and composition of the metallic substrate nanoparticles. 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. In a broader context, the hybrid method can be readily employed to investigate charge migration in any photoelectrochemical system. 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.

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, in press.

Migration of Holstein polarons in anatase TiO2. L. Yan and Chen, H. Journal of Chemical Theory and Computation. 2014, 10, 4995-5001

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

Functional mode electron transfer theory. H. Chen. Journal of Physical Chemistry B. 2014, 118, 7586-7593

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

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

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

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

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

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

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

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

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

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

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)

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

Unusual hydrophobic interactions in acidic aqueous solutions. H. Chen, Xu, J., and Voth, G. A. Journal of Physical Chemistry B. 2009, 113, 7291-7297

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

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

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)