Evaluation of the External Reorganization Energy of Polyacenes von McMahon, David P, Troisi, Alessandro

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Functional materials discovery using energy–structure–function maps von Pulido, Angeles, Chen, Linjiang, Kaczorowski, Tomasz, Holden, Daniel, Little, Marc A., Chong, Samantha Y., Slater, Benjamin J., McMahon, David P., Bonillo, Baltasar, Stackhouse, Chloe J., Stephenson, Andrew, Kane, Christopher M., Clowes, Rob, Hasell, Tom, Cooper, Andrew I., Day, Graeme M.

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Prediction of Excited-State Energies and Singlet–Triplet Gaps of Charge-Transfer States Using a Restricted Open-Shell Kohn–Sham Approach von Hait, Diptarka, Zhu, Tianyu, McMahon, David P, Van Voorhis, Troy

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Photocatalytic proton reduction by a computationally identified, molecular hydrogen-bonded framework von Aitchison, Catherine M, Kane, Christopher M, McMahon, David P, Spackman, Peter R, Pulido, Angeles, Wang, Xiaoyan, Wilbraham, Liam, Chen, Linjiang, Clowes, Rob, Zwijnenburg, Martijn A, Sprick, Reiner Sebastian, Little, Marc A, Day, Graeme M, Cooper, Andrew I

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Organic Semiconductors: Impact of Disorder at Different Timescales von McMahon, David P., Troisi, Alessandro

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Relation between Microstructure and Charge Transport in Polymers of Different Regioregularity von McMahon, David P, Cheung, David L, Goris, Ludwig, Dacuña, Javier, Salleo, Alberto, Troisi, Alessandro

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Computational Study of the Structure and Charge-Transfer Parameters in Low-Molecular-Mass P3HT von Cheung, David L, McMahon, David P, Troisi, Alessandro

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Persistence time of charge carriers in defect states of molecular semiconductors von McMahon, David P, Troisi, Alessandro

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Why Holes and Electrons Separate So Well in Polymer/Fullerene Photovoltaic Cells von McMahon, David P, Cheung, David L, Troisi, Alessandro

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Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights von Cui, Peng, McMahon, David P, Spackman, Peter R, Alston, Ben M, Little, Marc A, Day, Graeme M, Cooper, Andrew I

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A transferable model for singlet-fission kinetics von Yost, Shane R., Lee, Jiye, Wilson, Mark W. B., Wu, Tony, McMahon, David P., Parkhurst, Rebecca R., Thompson, Nicholas J., Congreve, Daniel N., Rao, Akshay, Johnson, Kerr, Sfeir, Matthew Y., Bawendi, Moungi G., Swager, Timothy M., Friend, Richard H., Baldo, Marc A., Van Voorhis, Troy

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Exploring the Multi-minima Behavior of Small Molecule Crystal Polymorphs at Finite Temperature von Dybeck, Eric C, McMahon, David P, Day, Graeme M, Shirts, Michael R

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Spin-dependent charge transfer state design rules in organic photovoltaics von Chang, Wendi, Congreve, Daniel N., Hontz, Eric, Bahlke, Matthias E., McMahon, David P., Reineke, Sebastian, Wu, Tony C., Bulović, Vladimir, Van Voorhis, Troy, Baldo, Marc A.

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Effect of the intermolecular thermal motions on the tail of the electronic density of states in polyacene crystals von Sleigh, Jack P., McMahon, David P., Troisi, Alessandro

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The Impact of Carrier Delocalization and Interfacial Electric Field Fluctuations on Organic Photovoltaics von Kohn, Alexander W, McMahon, David P, Wen, Shuhao, Van Voorhis, Troy

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Computational modelling of solvent effects in a prolific solvatomorphic porous organic cage von McMahon, David P, Stephenson, Andrew, Chong, Samantha Y, Little, Marc A, Jones, James T A, Cooper, Andrew I, Day, Graeme M

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An ad hoc tight binding method to study the electronic structure of semiconducting polymers von McMahon, David P., Troisi, Alessandro

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Report on the sixth blind test of organic crystal structure prediction methods von Reilly, Anthony M., Cooper, Richard I., Adjiman, Claire S., Bhattacharya, Saswata, Boese, A. Daniel, Brandenburg, Jan Gerit, Bygrave, Peter J., Bylsma, Rita, Campbell, Josh E., Car, Roberto, Case, David H., Chadha, Renu, Cole, Jason C., Cosburn, Katherine, Cuppen, Herma M., Curtis, Farren, Day, Graeme M., DiStasio Jr, Robert A., Dzyabchenko, Alexander, van Eijck, Bouke P., Elking, Dennis M., van den Ende, Joost A., Facelli, Julio C., Ferraro, Marta B., Fusti-Molnar, Laszlo, Gatsiou, Christina-Anna, Gee, Thomas S., de Gelder, René, Ghiringhelli, Luca M., Goto, Hitoshi, Grimme, Stefan, Guo, Rui, Hofmann, Detlef W. M., Hoja, Johannes, Hylton, Rebecca K., Iuzzolino, Luca, Jankiewicz, Wojciech, de Jong, Daniël T., Kendrick, John, de Klerk, Niek J. J., Ko, Hsin-Yu, Kuleshova, Liudmila N., Li, Xiayue, Lohani, Sanjaya, Leusen, Frank J. J., Lund, Albert M., Lv, Jian, Ma, Yanming, Marom, Noa, Masunov, Artëm E., McCabe, Patrick, McMahon, David P., Meekes, Hugo, Metz, Michael P., Misquitta, Alston J., Mohamed, Sharmarke, Monserrat, Bartomeu, Needs, Richard J., Neumann, Marcus A., Nyman, Jonas, Obata, Shigeaki, Oberhofer, Harald, Oganov, Artem R., Orendt, Anita M., Pagola, Gabriel I., Pantelides, Constantinos C., Pickard, Chris J., Podeszwa, Rafal, Price, Louise S., Price, Sarah L., Pulido, Angeles, Read, Murray G., Reuter, Karsten, Schneider, Elia, Schober, Christoph, Shields, Gregory P., Singh, Pawanpreet, Sugden, Isaac J., Szalewicz, Krzysztof, Taylor, Christopher R., Tkatchenko, Alexandre, Tuckerman, Mark E., Vacarro, Francesca, Vasileiadis, Manolis, Vazquez-Mayagoitia, Alvaro, Vogt, Leslie, Wang, Yanchao, Watson, Rona E., de Wijs, Gilles A., Yang, Jack, Zhu, Qiang, Groom, Colin R.

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Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights† †Electronic supplementary information (ESI) available: Computationa... von Cui, Peng, McMahon, David P., Spackman, Peter R., Alston, Ben M., Little, Marc A., Day, Graeme M., Cooper, Andrew I.

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Persistence time of charge carriers in defect states of molecular semiconductors: Nano-bio: The interface between bio-systems and nano-devices von MCMAHON, David P, TROISI, Alessandro

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