From computational discovery to experimental characterization of a high hole mobility organic crystal
Sokolov, Anatoliy N, Atahan-Evrenk, Sule, Mondal, Rajib, Akkerman, Hylke B, Sánchez-Carrera, Roel S, Granados-Focil, Sergio, Schrier, Joshua, Mannsfeld, Stefan C B, Zoombelt, Arjan P, Bao, Zhenan, Aspuru-Guzik, Alán
Published in Nature communications (16.08.2011)
Published in Nature communications (16.08.2011)
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Journal Article
The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid
Hachmann, Johannes, Olivares-Amaya, Roberto, Atahan-Evrenk, Sule, Amador-Bedolla, Carlos, Sánchez-Carrera, Roel S, Gold-Parker, Aryeh, Vogt, Leslie, Brockway, Anna M, Aspuru-Guzik, Alán
Published in The journal of physical chemistry letters (01.09.2011)
Published in The journal of physical chemistry letters (01.09.2011)
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Journal Article
Interaction of Charge Carriers with Lattice Vibrations in Oligoacene Crystals from Naphthalene to Pentacene
Sánchez-Carrera, Roel S, Paramonov, Pavel, Day, Graeme M, Coropceanu, Veaceslav, Brédas, Jean-Luc
Published in Journal of the American Chemical Society (20.10.2010)
Published in Journal of the American Chemical Society (20.10.2010)
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Journal Article
Modeling the Migration of Platinum Nanoparticles on Surfaces Using a Kinetic Monte Carlo Approach
Li, Lin, Plessow, Philipp N, Rieger, Michael, Sauer, Simeon, Sánchez-Carrera, Roel S, Schaefer, Ansgar, Abild-Pedersen, Frank
Published in Journal of physical chemistry. C (02.03.2017)
Published in Journal of physical chemistry. C (02.03.2017)
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Journal Article
Influence of Structural Dynamics on Polarization Energies in Anthracene Single Crystals
Martinelli, Nicolas G, Idé, Julien, Sánchez-Carrera, Roel S, Coropceanu, Veaceslav, Brédas, Jean-Luc, Ducasse, Laurent, Castet, Frédéric, Cornil, Jérôme, Beljonne, David
Published in Journal of physical chemistry. C (09.12.2010)
Published in Journal of physical chemistry. C (09.12.2010)
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Journal Article
Vibronic Coupling in the Ground and Excited States of Oligoacene Cations
Sánchez-Carrera, Roel S, Coropceanu, Veaceslav, da Silva Filho, Demetrio A, Friedlein, Rainer, Osikowicz, Wojciech, Murdey, Richard, Suess, Christian, Salaneck, William R, Brédas, Jean-Luc
Published in The journal of physical chemistry. B (28.09.2006)
Published in The journal of physical chemistry. B (28.09.2006)
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Journal Article
Influence of Intermolecular Vibrations on the Electronic Coupling in Organic Semiconductors: The Case of Anthracene and Perfluoropentacene
Martinelli, Nicolas G., Olivier, Yoann, Athanasopoulos, Stavros, Ruiz Delgado, Mari-Carmen, Pigg, Kathryn R., da Silva Filho, Demétrio A., Sánchez-Carrera, Roel S., Venuti, Elisabetta, Della Valle, Raffaele G., Brédas, Jean-Luc, Beljonne, David, Cornil, Jérôme
Published in Chemphyschem (14.09.2009)
Published in Chemphyschem (14.09.2009)
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Journal Article
Failure of Conventional Density Functionals for the Prediction of Molecular Crystal Polymorphism: A Quantum Monte Carlo Study
Hongo, Kenta, Watson, Mark A, Sánchez-Carrera, Roel S, Iitaka, Toshiaki, Aspuru-Guzik, Alán
Published in The journal of physical chemistry letters (17.06.2010)
Published in The journal of physical chemistry letters (17.06.2010)
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Journal Article
Electronic Properties of the 2,6-Diiododithieno[3,2-b:2′,3′-d]thiophene Molecule and Crystal: A Joint Experimental and Theoretical Study
Sánchez-Carrera, Roel S, Odom, Susan A, Kinnibrugh, Tiffany L, Sajoto, Tissa, Kim, Eung-Gun, Timofeeva, Tatiana V, Barlow, Stephen, Coropceanu, Veaceslav, Marder, Seth R, Brédas, Jean-Luc
Published in The journal of physical chemistry. B (21.01.2010)
Published in The journal of physical chemistry. B (21.01.2010)
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Journal Article
Microkinetic Modeling of Propene Combustion on a Stepped, Metallic Palladium Surface and the Importance of Oxygen Coverage
Streibel, Verena, Aljama, Hassan A, Yang, An-Chih, Choksi, Tej S, Sánchez-Carrera, Roel S, Schäfer, Ansgar, Li, Yuejin, Cargnello, Matteo, Abild-Pedersen, Frank
Published in ACS catalysis (04.02.2022)
Published in ACS catalysis (04.02.2022)
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Journal Article
Charge-Transport Properties of the 1,4-Diiodobenzene Crystal: A Quantum-Mechanical Study
Sánchez-Carrera, Roel S, Coropceanu, Veaceslav, Kim, Eung-Gun, Brédas, Jean-Luc
Published in Chemistry of materials (23.09.2008)
Published in Chemistry of materials (23.09.2008)
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Journal Article
Interaction of Charge Carriers with Lattice Vibrations in Organic Molecular Semiconductors: Naphthalene as a Case Study
Coropceanu, Veaceslav, Sánchez-Carrera, Roel S, Paramonov, Pavel, Day, Graeme M, Brédas, Jean-Luc
Published in Journal of physical chemistry. C (19.03.2009)
Published in Journal of physical chemistry. C (19.03.2009)
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Journal Article
Identifying Capacity Limitations in the Li/Oxygen Battery Using Experiments and Modeling
Albertus, Paul, Girishkumar, G., McCloskey, Bryan, Sánchez-Carrera, Roel S., Kozinsky, Boris, Christensen, Jake, Luntz, A. C.
Published in Journal of the Electrochemical Society (2011)
Published in Journal of the Electrochemical Society (2011)
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Journal Article
Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics
Olivares-Amaya, Roberto, Amador-Bedolla, Carlos, Hachmann, Johannes, Atahan-Evrenk, Sule, Sánchez-Carrera, Roel S., Vogt, Leslie, Aspuru-Guzik, Alán
Published in Energy & environmental science (01.01.2011)
Published in Energy & environmental science (01.01.2011)
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Journal Article
Impact of Perfluorination on the Charge-Transport Parameters of Oligoacene Crystals
Delgado, M. Carmen Ruiz, Pigg, Kathryn R, da Silva Filho, Demétrio A, Gruhn, Nadine E, Sakamoto, Youichi, Suzuki, Toshiyasu, Osuna, Reyes Malavé, Casado, Juan, Hernández, Víctor, Navarrete, Juan Teodomiro López, Martinelli, Nicolas G, Cornil, Jérôme, Sánchez-Carrera, Roel S, Coropceanu, Veaceslav, Brédas, Jean-Luc
Published in Journal of the American Chemical Society (04.02.2009)
Published in Journal of the American Chemical Society (04.02.2009)
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Journal Article
Revealing the structure of a catalytic combustion active-site ensemble combining uniform nanocrystal catalysts and theory insights
Yang, An-Chih, Choksi, Tej, Streibel, Verena, Aljama, Hassan, Wrasman, Cody J., Roling, Luke T., Goodman, Emmett D., Thomas, Dionne, Bare, Simon R., Sánchez-Carrera, Roel S., Schäfer, Ansgar, Li, Yuejin, Abild-Pedersen, Frank, Cargnello, Matteo
Published in Proceedings of the National Academy of Sciences - PNAS (30.06.2020)
Published in Proceedings of the National Academy of Sciences - PNAS (30.06.2020)
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