Center for Functional Nanomaterials Theory and Computation Group

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The Theory and Computation Group supports an open community of staff, partners and users where theory interacts vigorously with experiment to achieve fundamental advances in nanoscience, emphasizing opportunities for impact on future energy needs.

As part of the CFN user facility, our computing facility has now transitioned to the BNL Institutional Cluster. We continue to provide our expertise and a suite of advanced scientific software for our users. Feel free to browse, look through some frequently asked questions, or contact one of the group members.

Group Members

Group Leader

Mark Hybertsen: Electronic structure methods; atomic scale structure, electronic states and optical properties of nanostructures.

Scientific Staff

  • Deyu Lu: Electronic structure methods; dispersion interactions; optical properties of nanostructures.
  • Alexei Tkachenko: Soft matter theory and statistical physics; polymer theory; theory of directed assembly.
  • Qin Wu: Density functional theory and quantum chemistry methods; electronic processes in organic materials.

Postdoctoral Research Associates

Research Highlights


Listed below are some recent publications (co)authored by our group members. You can also see the complete list of staff publications. Meanwhile, there are also many user-only publications that acknowledge our facility.

  1. O. Gang and A. V. Tkachenko, "DNA-programmable particle superlattices: Assembly, phases, and dynamic control," MRS Bull. 41, 381 (2016).
  2. J. D. Halverson and A. V. Tkachenko, "Sequential programmable self-assembly: Role of cooperative interactions," J. Chem. Phys. 144, 094903 (2016).
  3. W. He, M.Y. Livshits, D. A. Dickie, J. Yang, R. Quinnett, J. J. Rack, Q. Wu, and Y. Qin. "A “roller-wheel” Pt-containing small molecule that outperforms its polymer analogs in organic solar cells." Chemical Science Advance Article, DOI: 10.1039/c6sc00513f (2016).
  4. M. S. Hybertsen and L. Venkataraman, "Structure–Property Relationships in Atomic-Scale Junctions: Histograms and Beyond," Acc. Chem. Res. 49, 452 (2016).
  5. M. Liu, J. L. Lyons, D. Yan, and M. S. Hybertsen, "Semiconductor-Based Photoelectrochemical Water Splitting at the Limit of Very Wide Depletion Region," Adv. Funct. Mater. 26, 219 (2016).
  6. W. Liu, J. Halverson, Y. Tian, A. V. Tkachenko, and O. Gang, "Self-organized architectures from assorted DNA-framed nanoparticles," Nat Chem advance online publication, DOI: 10.1038/nchem.2540 (2016)
  7. W. Liu, M. Tagawa, H. L. Xin, T. Wang, H. Emamy, H. Li, K. G. Yager, F. W. Starr, A. V. Tkachenko, and O. Gang, "Diamond family of nanoparticle superlattices," Science 351, 582 (2016).
  8. T. Schiros, D. Nordlund, L. Palova, L. Zhao, M. Levendorf, C. Jaye, D. Reichman, J. Park, M. Hybertsen, and A. Pasupathy, “Atomistic interrogation of B-N co-dopant structures and their electronic effects in graphene,” ACS Nano Article ASAP, DOI: 10.1021/acsnano.6b01318 (2016)
  9. E. Sutter, P. Sutter, A. V. Tkachenko, R. Krahne, J. de Graaf, M. Arciniegas, and L. Manna, "In situ microscopy of the self-assembly of branched nanocrystals in solution," Nat Commun 7, 10213 (2016).
  10. J. Timoshenko, A. Shivhare, R. W. J. Scott, D. Lu and A. I. Frenkel, "Solving local structure around dopants in metal nanoparticles with ab initio modeling of X-ray absorption near edge structure,” Phys. Chem. Chem. Phys. Advance Article, DOI: 10.1039/C6CP04030F (2016).
  11. A. V. Tkachenko, "Generic Phase Diagram of Binary Superlattices," PNAS, accepted (2016).
  12. Q. Wu, L. Zaikowski, P. Kaur, S. Asaoka, C. Gelfond, and J. R. Miller, “Multiply-Reduced Oligofluorenes: Their Nature and Pairing with THF-Solvated Sodium Ions” J. of Phys. Chem. C Just Accepted Manuscript, DOI: 10.1021/acs.jpcc.6b05115 (2016).