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Page 1
Quantum chemical package Jaguar: A survey of recent developments and unique features.
Cao Y, Balduf T, Beachy MD, Bennett MC, Bochevarov AD, Chien A, Dub PA, Dyall KG, Furness JW, Halls MD, Hughes TF, Jacobson LD, Kwak HS, Levine DS, Mainz DT, Moore KB 3rd, Svensson M, Videla PE, Watson MA, Friesner RA. Cao Y, et al. Among authors: dyall kg. J Chem Phys. 2024 Aug 7;161(5):052502. doi: 10.1063/5.0213317. J Chem Phys. 2024. PMID: 39092934
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: dyall kg. J Chem Phys. 2020 May 14;152(18):184102. doi: 10.1063/5.0004997. J Chem Phys. 2020. PMID: 32414274 Free article.
Scalar Breit interaction for molecular calculations.
Sun S, Ehrman J, Zhang T, Sun Q, Dyall KG, Li X. Sun S, et al. Among authors: dyall kg. J Chem Phys. 2023 May 7;158(17):171101. doi: 10.1063/5.0144359. J Chem Phys. 2023. PMID: 37139994
The DIRAC code for relativistic molecular calculations.
Saue T, Bast R, Gomes ASP, Jensen HJA, Visscher L, Aucar IA, Di Remigio R, Dyall KG, Eliav E, Fasshauer E, Fleig T, Halbert L, Hedegård ED, Helmich-Paris B, Iliaš M, Jacob CR, Knecht S, Laerdahl JK, Vidal ML, Nayak MK, Olejniczak M, Olsen JMH, Pernpointner M, Senjean B, Shee A, Sunaga A, van Stralen JNP. Saue T, et al. Among authors: dyall kg. J Chem Phys. 2020 May 29;152(20):204104. doi: 10.1063/5.0004844. J Chem Phys. 2020. PMID: 32486677
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