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NWChem: Recent and Ongoing Developments.
Mejia-Rodriguez D, Aprà E, Autschbach J, Bauman NP, Bylaska EJ, Govind N, Hammond JR, Kowalski K, Kunitsa A, Panyala A, Peng B, Rehr JJ, Song H, Tretiak S, Valiev M, Vila FD. Mejia-Rodriguez D, et al. J Chem Theory Comput. 2023 Oct 24;19(20):7077-7096. doi: 10.1021/acs.jctc.3c00421. Epub 2023 Jul 17. J Chem Theory Comput. 2023. PMID: 37458314
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: mejia rodriguez d. J Chem Phys. 2020 May 14;152(18):184102. doi: 10.1063/5.0004997. J Chem Phys. 2020. PMID: 32414274
Scalable Molecular GW Calculations: Valence and Core Spectra.
Mejia-Rodriguez D, Kunitsa A, Aprà E, Govind N. Mejia-Rodriguez D, et al. J Chem Theory Comput. 2021 Dec 14;17(12):7504-7517. doi: 10.1021/acs.jctc.1c00738. Epub 2021 Dec 2. J Chem Theory Comput. 2021. PMID: 34855381
Basis Set Selection for Molecular Core-Level GW Calculations.
Mejia-Rodriguez D, Kunitsa A, Aprà E, Govind N. Mejia-Rodriguez D, et al. J Chem Theory Comput. 2022 Aug 9;18(8):4919-4926. doi: 10.1021/acs.jctc.2c00247. Epub 2022 Jul 11. J Chem Theory Comput. 2022. PMID: 35816679
Critical appraisal of the Colombian clinical practice guide for the prevention, diagnosis and treatment of suicidal ideation and/or behaviour (adoption).
Restrepo D, Zapata-Barco AM, Escobar JA, Mejía-Rodríguez D, Parra-Dunoyer D, Vargas O, Vélez LM, Buriticá IT, Vélez I, Estrada S, Rojas-Gualdrón D. Restrepo D, et al. Among authors: mejia rodriguez d. Rev Colomb Psiquiatr (Engl Ed). 2024 Jan-Mar;53(1):85-92. doi: 10.1016/j.rcpeng.2021.11.007. Epub 2024 Apr 25. Rev Colomb Psiquiatr (Engl Ed). 2024. PMID: 38670823 English, Spanish.
20 results