ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost von Smith, J S, Isayev, O, Roitberg, A E

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Energy transfer and spatial scrambling of an exciton in a conjugated dendrimer von Ondarse-Alvarez, D, Oldani, N, Roitberg, A. E, Kleiman, V, Tretiak, S, Fernandez-Alberti, S

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Ultrafast electronic energy relaxation in a conjugated dendrimer leading to inter-branch energy redistribution von Ondarse-Alvarez, D, Kömürlü, S, Roitberg, A. E, Pierdominici-Sottile, G, Tretiak, S, Fernandez-Alberti, S, Kleiman, V. D

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Pulsed terahertz spectroscopy of DNA, bovine serum albumin and collagen between 0.1 and 2.0 THz von Markelz, A.G, Roitberg, A, Heilweil, E.J

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Coherent electron transport through an azobenzene molecule: a light-driven molecular switch von Zhang, C, Du, M-H, Cheng, H-P, Zhang, X-G, Roitberg, A E, Krause, J L

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Steered Molecular Dynamics Methods Applied to Enzyme Mechanism and Energetics von Ramírez, C L, Martí, M A, Roitberg, A E

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Juvenile hormone synthesis: “esterify then epoxidize” or “epoxidize then esterify”? Insights from the structural characterization of juvenile hormone acid methyltransferase von Defelipe, L.A., Dolghih, E., Roitberg, A.E., Nouzova, M., Mayoral, J.G., Noriega, F.G., Turjanski, A.G.

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The injecting energy at molecule/metal interfaces: Implications for conductance of molecular junctions from an ab initio molecular description von Yaliraki, S. N., Roitberg, A. E., Gonzalez, C., Mujica, V., Ratner, Mark A.

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QSAR without borders von Muratov, Eugene N, Bajorath, Jürgen, Sheridan, Robert P, Tetko, Igor V, Filimonov, Dmitry, Poroikov, Vladimir, Oprea, Tudor I, Baskin, Igor I, Varnek, Alexandre, Roitberg, Adrian, Isayev, Olexandr, Curtalolo, Stefano, Fourches, Denis, Cohen, Yoram, Aspuru-Guzik, Alan, Winkler, David A, Agrafiotis, Dimitris, Cherkasov, Artem, Tropsha, Alexander

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Current-voltage characteristics of molecular wires: Eigenvalue staircase, Coulomb blockade, and rectification von Mujica, Vladimiro, Kemp, Mathieu, Roitberg, Adrian, Ratner, Mark

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Optimal Egg Size in Marine Invertebrates: Theory and Phylogenetic Analysis of the Critical Relationship between Egg Size and Development Time in Echinoids von Levitan, Don R.

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Raman and FTIR spectroscopies of fluorescein in solutions von Wang, Lili, Roitberg, A., Meuse, C., Gaigalas, A.K.

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Egg Load Evolution in Parasitoids von Ellers, Jacintha, Sevenster, Jan G., Driessen, Gerard

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Life expectancy and reproduction von Roitberg, Bernard D, Sircom, Julie, Roitberg, Carol A, van Alphen, Jacques J. M, Mangel, Marc

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Setting International Standards in Analyzing Patient-Reported Outcomes and Quality of Life Endpoints in Cancer Clinical Trials-Innovative Medicines Initiative (SISAQOL-IMI): stakeh... von Alanya, Ahu, Falk, Ragnhild Sorum, Bjordal, Kristin, Chang, Jane, Cislo, Paul, Coens, Corneel, Dirven, Linda, Speck, Rebecca M, Fitzgerald, Kristina, Galinsky, Jayne, Giesinger, Johannes M, Holzner, Bernhard, Le Cessie, Saskia, O'Connor, Daniel, Oliver, Kathy, Quinten, Chantal, Schlichting, Michael, Ren, Jinma, Roychoudhury, Satrajit, Taphoorn, Martin J B, Velikova, Galina, Wintner, Lisa M, Bottomley, Andrew, Bui, Cat, Kamalakar, Rajesh, Sail, Kavita, Sen, Rohini, Turner, Sean C, Cocks, Kim, Su, Yun, Peil, Barbara, Voorhaar, Maarten, Wong, Brendon, Dekanic Arbanas, Gracia, Kuljanic, Karin, Rede, Ivana, Arraras, Juan, Coons, Stephen Joel, Murray, Lindsey, Pignatti, Francesco, Martinelli, Francesca, Musoro, Jammbe, Dafni, Ourania, De Vries, Elisabeth, Gyawali, Bishal, Kiesewetter, Barbara, Roitberg, Felipe, Schoepf, Felix, Tschuggnall, Michael, Sasseville, Maxime, Soltys, Katherine, Ferrer, Montserrat, Garin, Olatz, Vilagut, Gemma, Schürmann, Christoph, Wieseler, Beate, Snyder, Claire, Alonso Abad, Ariel, Bogaerts, Kris, Brackx, Febe, Molenberghs, Geert, Verbeke, Geert, Choi, Jan, Thomassen, Doranne, Geissler, Jan, Sauerbrei, Willi, Pilz, Micha Johannes, Campbell, Lisa, Rantell, Khadija, Desplanques, Gregoire, Regnault, Antoine, Morgan, Kate, Plate, Ananda, ten Seldam, Silene, Terada, Mitsumi, Mizusawa, Junki, Wilder Smith, Ashley, Reksten, Tove Ragna, Cappelleri, Joseph, de Besi, Patrizia, Russell-Smith, Alexander, Sandin, Rickard, Mamolo, Carla, Tu, Dongsheng, Petersen, Morten, Cleeland, Charlie, Williams, Lori, Calvert, Melanie, Cruz Rivera, Samantha, Aiyegbusi, Olalekan Lee, Goetghebeur, Els, Van Lancker, Kelly, Boele, Florien, Gilbert, Alexandra, Peacock, Rosemary, King, Madeleine, Bhatnagar, Vishal, Fiero, Mallorie, Johnson, Laura Lee, Rodriguez, Lisa

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Variability and Parasitoid Foraging Efficiency: A Case Study of Pea Aphids and Aphidius ervi von Ives, Anthony R., Schooler, Shon S., Jagar, Victoria J., Knuteson, Sarah E., Grbic, Miodrag, Settle, William H.

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How to Detect a Cuckoo Egg: A Signal‐Detection Theory Model for Recognition and Learning von Rodríguez‐Gironés, Miguel A., Lotem, Arnon

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ANI-1: an extensible neural network potential with DFT accuracy at force field computational costElectronic supplementary information (ESI) available. See DOI: 10.1039/c6sc05720a von Smith, J. S, Isayev, O, Roitberg, A. E

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ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c6sc05720... von Smith, J. S., Isayev, O., Roitberg, A. E.

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Substrate stereo-specificity in tryptophan dioxygenase and indoleamine 2,3-dioxygenase von Capece, Luciana, Arrar, Mehrnoosh, Roitberg, Adrian E., Yeh, Syun-Ru, Marti, Marcelo A., Estrin, Dario A.

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