spacer

Publications

Coherent Dynamics of Mixed Frenkel and Charge-Transfer Excitons in Dinaphtho[2,3-b:2′3′-f]thieno[3,2-b]-thiophene Thin Films: The Importance of Hole Delocalization
Takatoshi Fujita, Sule Atahan-Evrenk, Nicolas P. D. Sawaya, and Alan Aspuru-Guzik
The Journal of Physical Chemistry Letters, Volume 7 (2016) p.1374

Prediction and Calculation of Crystal Structures: Methods and Applications
Volume Editors: Şule Atahan-Evrenk, Alan Aspuru-Guzik
Topics in Current Chemistry, Springer-Verlag Berlin Heidelberg, Volume 345 (2014)

Prediction and theoretical characterization of p-type organic semiconductor crystals for field-effect transistor applications (Book chapter)
Şule Atahan-Evrenk, Alan Aspuru-Guzik
Topics in Current Chemistry , Springer-Verlag Berlin Heidelberg, Volume 345 (2014) p.95

Lead candidates for high-performance organic photovoltaics from high throughput quantum chemistry- The Harvard Clean Energy Project
Johannes Hachmann, Roberto Olivares-Amaya, Adrian Jinich, Anthony L. Appleton, Martin A. Blood-Forsythe, Laszlo R. Seres, Carolina Roman-Salgado, Kai Trepte, Sule Atahan-Evrenk, Suleyman Er, Supriya Shreshta, Rajib Mondal, Anatoliy Sokolov, Zhenan Bao, and Alan Aspuru-Guzik.
Energy & Environmental Science, Volume 7 (2014) p.698

Effects of Odd-Even Side Chain Length of Alkyl-Substituted Diphenyl-bithiophenes on First Monolayer Thin Film Packing Structure.
Hylke B. Akkerman, Stefan Mannsfeld, Ananth Kaushik, Eric Verploegen, Luc Burnier, Arjan Zoombelt, Jonathan Saathoff, Sanghyun Hong, Sule Atahan-Evrenk, Xueliang Liu, Alan Aspuru-Guzik, Michael Toney, Paulette Clancy, and Zhenan Bao.
Journal of the American Chemical Society, Volume 135 (2013) p.11006

Confined organization of fullerene units along high polymer chains.
Lei Fang, Peng Liu, Benjamin R. Sveinbjornsson, Sule Atahan-Evrenk, Koen Vandewal, Silvia Osuna, Gonzalo Jimenez-Oses, Supriya Shrestha, Gaurav Giri, Peng Wei, Alberto Salleo, Alan Aspuru-Guzik, Robert H. Grubbs, K. N. Houk, and Zhenan Bao.
Journal of Materials Chemistry C, Volume 1 (2013) p.5747

Tuning Charge Transport in Solution-sheared Organic Semiconductors Using Lattice Strain.
Gaurav Giri, Eric Verploegen, Stefan C. B. Mannsfeld, Sule Atahan-Evrenk, Do Hwan Kim, Sang Yoon Lee, Hector A. Becerril, Alan Aspuru-Guzik, Michael F. Toney, and Zhenan Bao.
Nature, Volume 480 (2011) p.504

Accelerated Computational Discovery of High-performance Materials for Organic Photovoltaics by Means of Cheminformatics.
Roberto Olivares-Amaya, Carlos Amador-Bedolla, Johannes Hachmann, Sule Atahan-Evrenk, Roel S. Sanchez-Carrera, Leslie Vogt, and Alan Aspuru-Guzik.
Energy and Environmental Science, Volume 4 (2011) p.4849

The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid.
Johannes Hachmann, Roberto Olivares-Amaya, Sule Atahan-Evrenk, Carlos Amador-Bedolla, Roel S. Sanchez-Carrera, Aryeh Gold-Parker, Leslie Vogt, Anna M. Brockway, and Alan Aspuru-Guzik.
The Journal of Physical Chemistry Letters, Volume 2 (2011) p.2241

From Computational Discovery to Experimental Characterization of a High Hole Mobility Organic Crystal.
Anatoliy N. Sokolov, Sule Atahan-Evrenk, Rajib Mondal, Hylke B. Akkerman, Roel S. Sanchez-Carrera, Sergio Granados-Focil, Joshua Schrier, et al.
Nature Communications, Volume 2 (2011) p.437

Theoretical Characterization of the Air-Stable, High-Mobility Dinaphtho[2,3-b:2´3´-f]thieno[3,2-b]-thiophene Organic Semiconductor.
Roel S. Sanchez-Carrera, Sule Atahan, Joshua Schrier, and Alan Aspuru-Guzik.
The Journal of Physical Chemistry C, Volume 114 (2010) p.2334

Multiple Coherent States for First-principles Semiclassical Initial Value Representation Molecular Dynamics.
Michele Ceotto, Sule Atahan, Gian Franco Tantardini, and Alan Aspuru-Guzik.
The Journal of Chemical Physics, Volume 130 (2009) p.234113

First-principles Semiclassical Initial Value Representation Molecular Dynamics.
Michele Ceotto, Sule Atahan, Sangwoo Shim, Gian Franco Tantardini, and Alan Aspuru-Guzik.
Physical Chemistry Chemical Physics, Volume 11 (2009) p.3861

An ab initio investigation of the O(3P)—H2(1Σ+g) van der Waals well
Sule Atahan, Jacek Klos, Piotr S. Zuchowski and Millard H. Alexander
Physical Chemistry Chemical Physics, Volume 8 (2006) p.4420

Coupled-States Statistical Investigation of Vibrational and Rotational Relaxation of OH(2Π) by Collisions with Atomic Hydrogen
Sule Atahan, Millard H. Alexander
The Journal of Physical Chemistry A, Volume 110 (2006) p.5436

Cross sections and thermal rate constants for the isotope exchange reaction: D(2S)+OH(2Π)→OD(2Π)+H(2S)
Sule Atahan, Millard H. Alexander, and Edward J. Rackham
The Journal of Chemical Physics, Volume 123 (2005) p.204306

Laser spectroscopic study of SiAr van der Waals complexes
Chong Tao, Alexey Teslja, Paul J. Dagdigian, Sule Atahan and Millard H. Alexander
The Journal of Chemical Physics, Volume 116 (2002) p.9239


spacer