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From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape.
Kowalski K, Bair R, Bauman NP, Boschen JS, Bylaska EJ, Daily J, de Jong WA, Dunning T Jr, Govind N, Harrison RJ, Keçeli M, Keipert K, Krishnamoorthy S, Kumar S, Mutlu E, Palmer B, Panyala A, Peng B, Richard RM, Straatsma TP, Sushko P, Valeev EF, Valiev M, van Dam HJJ, Waldrop JM, Williams-Young DB, Yang C, Zalewski M, Windus TL. Kowalski K, et al. Among authors: harrison rj. Chem Rev. 2021 Apr 28;121(8):4962-4998. doi: 10.1021/acs.chemrev.0c00998. Epub 2021 Mar 31. Chem Rev. 2021. PMID: 33788546
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, Weare JH,… See abstract for full author list ➔ Aprà E, et al. Among authors: harrison rj. J Chem Phys. 2020 May 14;152(18):184102. doi: 10.1063/5.0004997. J Chem Phys. 2020. PMID: 32414274
Metabolic profiling and antibacterial activity of tree wood extracts obtained under variable extraction conditions.
Vinchira-Villarraga D, Dhaouadi S, Milenkovic V, Wei J, Grace ER, Hinton KG, Webster AJ, Vadillo-Dieguez A, Powell SE, Korotania N, Castellanos L, Ramos FA, Harrison RJ, Rabiey M, Jackson RW. Vinchira-Villarraga D, et al. Among authors: harrison rj. Metabolomics. 2024 Dec 27;21(1):13. doi: 10.1007/s11306-024-02215-x. Metabolomics. 2024. PMID: 39729149 Free PMC article.
Reinterpretation of Report of Tetrataenite in Bulk Alloy Castings.
Houghton OS, Loudon JC, Twitchett-Harrison AC, Panagiotopoulos NT, Lampronti GI, Costa MB, Harrison RJ, Greer AL. Houghton OS, et al. Among authors: harrison rj. Adv Sci (Weinh). 2024 Dec 16:e2408796. doi: 10.1002/advs.202408796. Online ahead of print. Adv Sci (Weinh). 2024. PMID: 39680740
281 results