Výsledky vyhledávání

NWChem: Past, present, and future

Autor: Aprà, E, Bylaska, EJ, de Jong, WA, Govind, N, Kowalski, K, Straatsma, TP, Valiev, M, van Dam, HJJ, Alexeev, Y, Anchell, J, Anisimov, V, Aquino, FW, Atta-Fynn, R, Autschbach, J, Bauman, NP, Becca, JC, Bernholdt, DE, Bhaskaran-Nair, K, Bogatko, S, Borowski, P, Boschen, J, Brabec, J, Bruner, A, Cauët, E, Chen, Y, Chuev, GN, Cramer, CJ, Daily, J, Deegan, MJO, Dunning, TH, Dupuis, M, Dyall, KG, Fann, GI, Fischer, SA, Fonari, A, Früchtl, H, Gagliardi, L, Garza, J, Gawande, N, Ghosh, S, Glaesemann, K, Götz, AW, Hammond, J, Helms, V, Hermes, ED, Hirao, K, Hirata, S, Jacquelin, M, Jensen, L, Johnson, BG, Jónsson, H, Kendall, RA, Klemm, M, Kobayashi, R, Konkov, V, Krishnamoorthy, S, Krishnan, M, Lin, Z, Lins, RD, Littlefield, RJ, Logsdail, AJ, Lopata, K, Ma, W, Marenich, AV, Martin Del Campo, J, Mejia-Rodriguez, D, Moore, JE, Mullin, JM, Nakajima, T, Nascimento, DR, Nichols, JA, Nichols, PJ, Nieplocha, J, Otero-de-la-Roza, A, Palmer, B, Panyala, A, Pirojsirikul, T, Peng, B, Peverati, R, Pittner, J, Pollack, L, Richard, RM, Sadayappan, P, Schatz, GC, Shelton, WA, Silverstein, DW, Smith, DMA, Soares, TA, Song, D, Swart, M, Taylor, HL, Thomas, GS, Tipparaju, V, Truhlar, DG, Tsemekhman, K, Van Voorhis, T, Vázquez-Mayagoitia, Á, Verma, P, Villa, O, Vishnu, A

Publikováno v: Journal of Chemical Physics, vol 152, iss 18
The Journal of chemical physics, vol 152, iss 18

Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic properties. In this

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::0267d64a75197a015acad13794a834b0
https://escholarship.org/uc/item/21w7f5w7

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First principles investigation of chromium carbide, CrC

Autor: Kalemos, A Dunning, TH Mavridis, A

We have investigated the electronic structure of 14 states of the experimentally unknown diatomic molecule chromium carbide, CrC, using standard multireference configuration interaction methods and high quality basis sets. We report potential curves,

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______2127::d56948bb5f7a71ffc0ab0579783e49be
https://pergamos.lib.uoa.gr/uoa/dl/object/uoadl:3096850

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