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by Aprà, E and Bylaska, E. J and de Jong, W. A and Govind, N and Kowalski, K and Straatsma, T. P and Valiev, M and van Dam, H. J. J and Alexeev, Y and Anchell, J and Anisimov, V and Aquino, F. W and Atta-Fynn, R and Autschbach, J and Bauman, N. P and Becca, J. C and Bernholdt, D. E and Bhaskaran-Nair, K and Bogatko, S and Borowski, P and Boschen, J and Brabec, J and Bruner, A and Cauët, E and Chen, Y and Chuev, G. N and Cramer, C. J and Daily, J and Deegan, M. J. O and Dunning, T. H and Dupuis, M and Dyall, K. G and Fann, G. I and Fischer, S. A and Fonari, A and Früchtl, H and Gagliardi, L and Garza, J and Gawande, N and Ghosh, S and Glaesemann, K and Götz, A. W and Hammond, J and Helms, V and Hermes, E. D and Hirao, K and Hirata, S and Jacquelin, M and Jensen, L and Johnson, B. G and Jónsson, H and Kendall, R. A and Klemm, M and Kobayashi, R and Konkov, V and Krishnamoorthy, S and Krishnan, M and Lin, Z and Lins, R. D and Littlefield, R. J and Logsdail, A. J and Lopata, K and Ma, W and Marenich, A. V and Martin del Campo, J and Mejia-Rodriguez, D and Moore, J. E and Mullin, J. M and Nakajima, T and Nascimento, D. R and Nichols, J. A and Nichols, P. J and Nieplocha, J and Otero-de-la-Roza, A and Palmer, B and Panyala, A and Pirojsirikul, T and Peng, B and Peverati, R and Pittner, J and Pollack, L and Richard, R. M and Sadayappan, P and Schatz, G. C and Shelton, W. A and Silverstein, D. W and Smith, D. M. A and Soares, T. A and Song, D and Swart, M and Taylor, H. L and Thomas, G. S and Tipparaju, V and Truhlar, D. G and Tsemekhman, K and Van Voorhis, T and Vázquez-Mayagoitia, Á and Verma, P and Villa, O and Vishnu, A and ... and Brookhaven National Lab. (BNL), Upton, NY (United States) and Sandia National Lab. (SNL-CA), Livermore, CA (United States) and Energy Frontier Research Centers (EFRC) (United States). Inorganometallic Catalyst Design Center (ICDC) and Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC) and Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF) and Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL) and Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
The Journal of chemical physics, ISSN 0021-9606, 05/2020, Volume 152, Issue 18, pp. 184102 - 184102
Journal Article