Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer von Pelzer, Kenley M, Vázquez-Mayagoitia, Álvaro, Ratcliff, Laura E, Tretiak, Sergei, Bair, Raymond A, Gray, Stephen K, Van Voorhis, Troy, Larsen, Ross E, Darling, Seth B

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From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape von Kowalski, Karol, Bair, Raymond, Bauman, Nicholas P, Boschen, Jeffery S, Bylaska, Eric J, Daily, Jeff, de Jong, Wibe A, Dunning, Thom, Govind, Niranjan, Harrison, Robert J, Keçeli, Murat, Keipert, Kristopher, Krishnamoorthy, Sriram, Kumar, Suraj, Mutlu, Erdal, Palmer, Bruce, Panyala, Ajay, Peng, Bo, Richard, Ryan M, Straatsma, T. P, Sushko, Peter, Valeev, Edward F, Valiev, Marat, van Dam, Hubertus J. J, Waldrop, Jonathan M, Williams-Young, David B, Yang, Chao, Zalewski, Marcin, Windus, Theresa L

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PluginPlay: Enabling exascale scientific software one module at a time von Richard, Ryan M., Keipert, Kristopher, Waldrop, Jonathan, Keçeli, Murat, Williams-Young, David, Bair, Raymond, Boschen, Jeffery, Crandall, Zachery, Gasperich, Kevin, Mahmud, Quazi Ishtiaque, Panyala, Ajay, Valeev, Edward, van Dam, Hubertus, de Jong, Wibe A., Windus, Theresa L.

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From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape von Kowalski, Karol, Bair, Raymond, Bauman, Nicholas P., Boschen, Jeffery S., Bylaska, Eric J., Daily, Jeff, de Jong, Wibe A., Dunning, Thom, Govind, Niranjan, Harrison, Robert J., Keçeli, Murat, Keipert, Kristopher, Krishnamoorthy, Sriram, Kumar, Suraj, Mutlu, Erdal, Palmer, Bruce, Panyala, Ajay, Peng, Bo, Richard, Ryan M., Straatsma, T. P., Sushko, Peter, Valeev, Edward F., Valiev, Marat, van Dam, Hubertus J., Waldrop, Jonathan M., Williams-Young, David B., Yang, Chao, Zalewski, Marcin, Windus, Theresa L.

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From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape von Kowalski, Karol, Bair, Raymond, Bauman, Nicholas P., Boschen, Jeffery S., Bylaska, Eric J., Daily, Jeff, de Jong, Wibe A., Dunning, Jr., Thom, Govind, Niranjan, Harrison, Robert J., Keçeli, Murat, Keipert, Kristopher, Krishnamoorthy, Sriram, Kumar, Suraj, Mutlu, Erdal, Palmer, Bruce, Panyala, Ajay, Peng, Bo, Richard, Ryan M., Straatsma, T. P., Sushko, Peter, Valeev, Edward F., Valiev, Marat, van Dam, Hubertus J. J., Waldrop, Jonathan M., Williams-Young, David B., Yang, Chao, Zalewski, Marcin, Windus, Theresa L.

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Ab initio studies of the structures of peroxides and peroxy radicals von Bair, Raymond A, Goddard, William A

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Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transferElectronic supplementary information (ESI) available. See DOI:... von Pelzer, Kenley M, Vázquez-Mayagoitia, Álvaro, Ratcliff, Laura E, Tretiak, Sergei, Bair, Raymond A, Gray, Stephen K, Van Voorhis, Troy, Larsen, Ross E, Darling, Seth B

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Theoretical studies of the ground and excited states of a model of the active site in oxidized and reduced rubredoxin von Bair, Raymond A, Goddard, William A

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Optimization of the Generalized Valence Bond Method for Vector Processors von Bair, Raymond A.

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Development and Use of a Virtual NMR Facility von Keating, Kelly A, Myers, James D, Pelton, Jeffrey G, Bair, Raymond A, Wemmer, David E, Ellis, Paul D

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Theoretical studies of the energetics and mechanisms of chemical reactions: abstraction reactions von Dunning, Thom. H, Harding, Lawrence B, Bair, Raymond A, Eades, Robert A, Shepard, Ron L

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Theoretical studies of the oxidized and reduced states of a model for the active site of rubredoxin von Bair, Raymond A, Goddard, William A

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An Ab initio determination of the rate constant for H2 + CN → H + HCN von Wagner, Albert F., Bair, Raymond A.

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Introduction: Parallel Computing in Chemical Physics von Harrison, Robert, Bair, Raymond

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Quantum chemistry with an attached processor von Bair, Raymond A., Dunning Jr, Thomas H.

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Ab Initio Studies of the X-Ray Absorption Edge in Copper Complexes. I.--Atomic Cu2+ and Cu(II)Cl2 von Bair, R A, Goddard, WAIII

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Large-scale simulations of buoyancy-driven turbulent nuclear burning von Townsley, D M, Bair, R A, Dubey, A, Fisher, R T, Hearn, N C, Lamb, D Q, Riley, K M

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An Ab initio determination of the rate constant for H 2 + CN → H + HCN von Wagner, Albert F., Bair, Raymond A.

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Theoretical studies of the reactions of HCN with atomic hydrogen von BAIR, R. A, DUNNING, T. H. JR

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The MLA Cooperative Foreign Language Tests in Russian von Bair, Raymond L.

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