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Hai Long

Computational Scientist

Photo of Hai Long
(303) 275-3742

Dr. Hai Long is a research scientist with NREL's Computational Science Center. His primary research uses computational simulation to understand the catalytic mechanism of hydrogenase, an enzyme that can generate hydrogenase gas from water using solar energy. He uses Brownian dynamics and molecular dynamics simulation to study the hydrogenase/ferredoxin and the hydrogenase/electrode binding mechanism. In addition, he investigates the gas diffusion pathways and proton transfer pathways in hydrogenase using computational techniques. Of late, he is also involved in conjugate polymer structure simulation and is starting a project to study the fuel cell membrane degradation mechanism. From 2006 to 2009, he worked as a postdoctoral researcher at NREL.

His graduate work focused on computational simulation of DNA and DNA conjugate structures. His research provided valuable insight in understanding the DNA-gold nanoparticle melting process.


  • 2006 Ph.D., physical chemistry, Northwestern University, under the supervision of Professor George Schatz.

Selected Publications 

  1. Zheng, Y.; Long, H.; Schatz, G.C.; Lewis, F.D. (2005). "Duplex and Hairpin Dimer Structures for Perylene Diimide-Oligonucleotide Conjugates." Chem. Commun. (38); pp. 4795-4797.
  2. Long, H.; Kudlay, A.; Schatz, G.C. (2006). "Molecular Dynamics Studies of Ion Distributions for DNA Duplexes and DNA Clusters: Salt Effects and Connection to DNA Melting." J. Phys. Chem. (B:110); pp. 2918-2926.
  3. Long, H.; Chang, C.H.; King, P.; Ghirardi, M.L.; Kim, K. (2008). "Brownian Dynamics and Molecular Dynamics Study of the Association of Hydrogenase and Ferredoxin from Chlamydomonas Reinhardtii." Biophys. J. (95); pp. 3753-3766.
  4. Xu, Q.; Ai, X.; Song, Q.; McDonald, T.J.; Long, H.; Ding, S.-Y.; Himmel, M.E.; Rumbles, G. (2009). "Engineered Protein-suspended Single-walled Carbon Nanotubes (SWNTs) in Water." Chem. Commun. pp. 337-339.
  5. Hariharan, M.; Zheng, Y.; Long, H.; Zeidan, T.A.; Schatz, G.C.; Vura-Weis, J.; Wasielewski, M.R.; Zuo, X.; Lewis, F.D. (2009). "Hydrophobic Dimerization and Thermal Dissociation of Perylenediimide-Linked DNA Hairpins." J. Am. Chem. Soc. (131); pp. 5920-5929.
  6. Köse, M.E.; Long, H.; Graf, P.; Kopidakis, N.; Ginley, D. (2009). "Charge Transport Simulations in Conjugated Dendrimers." J. Phys. Chem. (A:114); pp. 4388-4393.
  7. Long, H.; King, P.W.; Ghirardi, M.L.; Kim, K. (2009). "Hydrogenase/Ferredoxin Charge-transfer Complexes: Effect of Hydrogenase Mutations on the Association Kinetics." J. Phys. Chem. (A:113); pp. 4060-4067.