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2024

Ostmeyer, Johann and Nematiaram, Tahereh and Troisi, Alessandro and Buividovich, Pavel (2024) First-principle quantum Monte-Carlo study of charge carrier mobility in organic molecular semiconductors. Physical Review Applied, 22 (3). L031004. ISSN 2331-7043

Colin-Molina, Abraham and Nematiaram, Tahereh and Man Hong Cheung, Andy and Troisi, Alessandro and Frisbie, C. Daniel (2024) The conductance isotope effect in oligophenylene imine molecular wires depends on the number and spacing of 13C-labeled phenylene rings. ACS Nano, 18 (10). pp. 7444-7454. ISSN 1936-0851

2022

Vong, Daniel and Nematiaram, Tahereh and Dettmann, Makena A, and Murrey, Tucker L. and Cavalcante, Lucas S. R. and Gurses, Sadi M. and Radhakrishnan, Dhanya and Daemen, Luke L. and Anthony, John E. and Koski, Kristie J. and Kronawitter, Coleman X. and Troisi, Alessandro and Moulé, Adam J. (2022) Quantitative hole mobility simulation and validation in substituted acenes. Journal of Physical Chemistry Letters, 13 (24). 5530–5537. ISSN 1948-7185

Nematiaram, Tahereh and Troisi, Alessandro (2022) Feasibility of p-doped molecular crystals as transparent conductive electrodes via virtual screening. Chemistry of Materials, 34 (9). 4050–4061. ISSN 0897-4756

Omar, Ömer H. and Nematiaram, Tahereh and Troisi, Alessandro and Padula, Daniele (2022) Organic materials repurposing, a data set for theoretical predictions of new applications for existing compounds. Scientific Data, 9. 54. ISSN 2052-4463

2021

Omar, Ömer H. and del Cueto, Marcos and Nematiaram, Tahereh and Troisi, Alessandro (2021) High-throughput virtual screening for organic electronics : a comparative study of alternative strategies. Journal of Materials Chemistry C, 9 (39). pp. 13557-13583. ISSN 2050-7526

Nematiaram, Tahereh and Padula, Daniele and Troisi, Alessandro (2021) Bright Frenkel excitons in molecular crystals : a survey. Chemistry of Materials. 3368–3378. ISSN 0897-4756

Zhao, Ke and Omar, Ömer H. and Nematiaram, Tahereh and Padula, Daniele and Troisi, Alessandro (2021) Novel thermally activated delayed fluorescence materials by high-throughput virtual screening : going beyond donor–acceptor design. Journal of Materials Chemistry C, 2021 (9). pp. 3324-3333. ISSN 2050-7526

2020

Nematiaram, Tahereh and Troisi, Alessandro (2020) Strategies to reduce the dynamic disorder in molecular semiconductors. Materials Horizons, 7 (11). pp. 2922-2928. ISSN 2051-6355

Nematiaram, Tahereh and Padula, Daniele and Landi, Alessandro and Troisi, Alessandro (2020) On the largest possible mobility of molecular semiconductors and how to achieve it. Advanced Functional Materials, 30 (30). 2001906. ISSN 1616-301X

Dantanarayana, Varuni and Nematiaram, Tahereh and Vong, Daniel and Anthony, John E. and Troisi, Alessandro and Nguyen Cong, Kien and Goldman, Nir and Faller, Roland (2020) Predictive model of charge mobilities in organic semiconductor small molecules with force-matched potentials. Journal of Chemical Theory and Computation, 16 (6). 3494–3503. ISSN 1549-9618

Nematiaram, Tahereh and Troisi, Alessandro (2020) Modeling charge transport in high-mobility molecular semiconductors : balancing electronic structure and quantum dynamics methods with the help of experiments. Journal of Chemical Physics, 152 (19). 190902. ISSN 0021-9606

2019

Padula, Daniele and Omar, Ömer H. and Nematiaram, Tahereh and Troisi, Alessandro (2019) Singlet fission molecules among known compounds : finding a few needles in a haystack. Energy & Environmental Science, 12 (8). pp. 2412-2416. ISSN 1754-5692

Nematiaram, Tahereh and Ciuchi, Sergio and Xie, Xiaoyu and Fratini, Simone and Troisi, Alessandro (2019) Practical computation of the charge mobility in molecular semiconductors using transient localization theory. Journal of Physical Chemistry C, 123. 6989–6997. ISSN 1932-7447

2018

Nematiaram, Tahereh and Mayou, Didier; Zaidi, Beddiaf, ed. (2018) Quantum two-level model for excitonic solar cells. In: Solar Panels and Photovoltaic Materials. IntechOpen Limited, London. ISBN 9781789234350

2017

Nemati Aram, Tahereh and Asgari, Asghar and Ernzerhof, Matthias and Quémerais, Pascal and Mayou, Didier (2017) Quantum modeling of two-level photovoltaic systems. EPJ Photovoltaics, 8. 85503. ISSN 2105-0716

2016

Nematiaram, Tahereh and Anghel-Vasilescu, Petrutza and Asgari, Asghar and Ernzerhof, Matthias and Mayou, Didier (2016) Modeling of molecular photocells : application to two-level photovoltaic system with electron-hole interaction. Journal of Chemical Physics, 145. pp. 1-8. 124116. ISSN 0021-9606

Nematiaram, Tahereh and Asgari, Asghar and Mayou, Didier (2016) Charge separation in organic solar cells : effects of Coulomb interaction, recombination and hole propagation. EPL: A Letters Journal Exploring the Frontiers of Physics, 115 (1). pp. 1-7. 18003. ISSN 0295-5075

Ernzerhof, Matthias and Bélanger, Marc-André and Mayou, Didier and Nematiaram, Tahereh (2016) Simple model of a coherent molecular photocell. Journal of Chemical Physics, 144 (13). 134102. ISSN 0021-9606