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Page 1
NWChem: Past, present, and future.
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 Jr, 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, Vogiatzis KD, Wang D, We… See abstract for full author list ➔ Aprà E, et al. Among authors: dupuis m. J Chem Phys. 2020 May 14;152(18):184102. doi: 10.1063/5.0004997. J Chem Phys. 2020. PMID: 32414274
Role of water in electron-initiated processes and radical chemistry: issues and scientific advances.
Garrett BC, Dixon DA, Camaioni DM, Chipman DM, Johnson MA, Jonah CD, Kimmel GA, Miller JH, Rescigno TN, Rossky PJ, Xantheas SS, Colson SD, Laufer AH, Ray D, Barbara PF, Bartels DM, Becker KH, Bowen KH Jr, Bradforth SE, Carmichael I, Coe JV, Corrales LR, Cowin JP, Dupuis M, Eisenthal KB, Franz JA, Gutowski MS, Jordan KD, Kay BD, Laverne JA, Lymar SV, Madey TE, McCurdy CW, Meisel D, Mukamel S, Nilsson AR, Orlando TM, Petrik NG, Pimblott SM, Rustad JR, Schenter GK, Singer SJ, Tokmakoff A, Wang LS, Wettig C, Zwier TS. Garrett BC, et al. Among authors: dupuis m. Chem Rev. 2005 Jan;105(1):355-90. doi: 10.1021/cr030453x. Chem Rev. 2005. PMID: 15720157 Review. No abstract available.
The OH radical-H2O molecular interaction potential.
Du S, Francisco JS, Schenter GK, Iordanov TD, Garrett BC, Dupuis M, Li J. Du S, et al. Among authors: dupuis m. J Chem Phys. 2006 Jun 14;124(22):224318. doi: 10.1063/1.2200701. J Chem Phys. 2006. PMID: 16784285
481 results