Sule Atahan-Evrenk

Sule Atahan-Evrenk

Research Associate
Department of Chemistry
Harvard University

Office: M-105

Telephone: (617) 429-4063
E-mail: atahan [at]
Address: 12 Oxford Street, Mailbox XXX, Cambridge, MA 02138

Ph.D., Physical Chemistry, University of Maryland, College Park, 2006
B.Sc., Chemistry, Bilkent University, 1998

Research Interests
  • Computational screening methods for organic semiconductors
  • Charge and exciton transport in organic semiconductors
  • Theoretical characterization of organic photovoltaic and field-effect transistor materials
  • Crystal structure prediction

  1. Hylke B. Akkerman, Stefan Mannsfeld, Ananth Kaushik, Eric Verploegen, Luc Burnier, Arjan Zoombelt, Jonathan Saathoff, Sanghyun Hong, Sule Atahan-Evrenk, Xueliang Liu, Alán Aspuru-Guzik, Michael Toney, Paulette Clancy, and Zhenan Bao. Effects of Odd-Even Side Chain Length of Alkyl-Substituted Diphenyl-bithiophenes on First Monolayer Thin Film Packing Structure. Journal of the American Chemical Society (2013). Just Accepted.
  2. Lei Fang, Peng Liu, Benjamin R. Sveinbjornsson, Sule Atahan-Evrenk, Koen Vandewal, Sílvia Osuna, Gonzalo Jiménez-Osés, Supriya Shrestha, Gaurav Giri, Peng Wei, Alberto Salleo, Alán Aspuru-Guzik, Robert H. Grubbs, K. N. Houk, and Zhenan Bao. Confined organization of fullerene units along high polymer chains. Journal of Materials Chemistry C (2013). In Press.
  3. Gaurav Giri, Eric Verploegen, Stefan C. B. Mannsfeld, Sule Atahan-Evrenk, Do Hwan Kim, Sang Yoon Lee, Hector A. Becerril, Alán Aspuru-Guzik, Michael F. Toney, and Zhenan Bao. Tuning Charge Transport in Solution-sheared Organic Semiconductors Using Lattice Strain. Nature 480, no. 7378 (December 21, 2011): 504–508
  4. Roberto Olivares-Amaya, Carlos Amador-Bedolla, Johannes Hachmann, Sule Atahan-Evrenk, Roel S. Sánchez-Carrera, Leslie Vogt, and Alán Aspuru-Guzik. Accelerated Computational Discovery of High-performance Materials for Organic Photovoltaics by Means of Cheminformatics. Energy & Environmental Science 4, no. 12 (September 22, 2011): 4849.
  5. Johannes Hachmann, Roberto Olivares-Amaya, Sule Atahan-Evrenk, Carlos Amador-Bedolla, Roel S. Sánchez-Carrera, Aryeh Gold-Parker, Leslie Vogt, Anna M. Brockway, and Alán Aspuru-Guzik. The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid. The Journal of Physical Chemistry Letters 2, no. 17 (September 2011): 2241–2251.
  6. Anatoliy N. Sokolov, Sule Atahan-Evrenk, Rajib Mondal, Hylke B. Akkerman, Roel S. Sánchez-Carrera, Sergio Granados-Focil, Joshua Schrier, et al. From Computational Discovery to Experimental Characterization of a High Hole Mobility Organic Crystal. Nature Communications 2 (August 16, 2011): 437.
  7. Roel S. Sánchez-Carrera, Sule Atahan, Joshua Schrier, and Alán Aspuru-Guzik. Theoretical Characterization of the Air-Stable, High-Mobility Dinaphtho[2,3- b  :2′3′- f ]thieno[3,2- b ]-thiophene Organic Semiconductor. The Journal of Physical Chemistry C 114, no. 5 (February 11, 2010): 2334–2340.
  8. Michele Ceotto, Sule Atahan, Gian Franco Tantardini, and Alán Aspuru-Guzik. Multiple Coherent States for First-principles Semiclassical Initial Value Representation Molecular Dynamics. The Journal of Chemical Physics 130, no. 23 (June 19, 2009): 234113.
  9. Michele Ceotto, Sule Atahan, Sangwoo Shim, Gian Franco Tantardini, and Alán Aspuru-Guzik. First-principles Semiclassical Initial Value Representation Molecular Dynamics. Physical Chemistry Chemical Physics 11, no. 20 (March 26, 2009): 3861.
  10. Sule Atahan, Jacek Klos, Piotr S. Zuchowski and Millard H. Alexander, ”An ab initio investigation of the O(3 P) − H2 (1 Σ+ ) van der Waals well”, Phys. Chem. Chem. Phys., 8,4420 (2006).
  11. Sule Atahan, Millard H. Alexander, “Close-Coupled Statistical Investigation of Vibrational and Rotational Relaxation of OH(2 Π) by Collisions with Atomic Hydrogen”, J. Phys. Chem.A, 110, 5436 (2006).
  12. Sule Atahan, Millard H. Alexander, and Edward J. Rackham, “Cross sections and thermal rate constants for the isotope exchange reaction: D(2 S) + OH(2 Π) → OD(2 Π) + H(2 S)”,J. Chem. Phys., 123, 204306 (2005).
  13. Chong Tao, Alexey Teslja, Paul J. Dagdigian, Sule Atahan and Millard H. Alexander, “Laser spectroscopic study of SiAr van der Waals complexes”, J. Chem. Phys., 116, 9239 (2002).