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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry.
Li Manni G, Fdez Galván I, Alavi A, Aleotti F, Aquilante F, Autschbach J, Avagliano D, Baiardi A, Bao JJ, Battaglia S, Birnoschi L, Blanco-González A, Bokarev SI, Broer R, Cacciari R, Calio PB, Carlson RK, Carvalho Couto R, Cerdán L, Chibotaru LF, Chilton NF, Church JR, Conti I, Coriani S, Cuéllar-Zuquin J, Daoud RE, Dattani N, Decleva P, de Graaf C, Delcey MG, De Vico L, Dobrautz W, Dong SS, Feng R, Ferré N, Filatov Gulak M, Gagliardi L, Garavelli M, González L, Guan Y, Guo M, Hennefarth MR, Hermes MR, Hoyer CE, Huix-Rotllant M, Jaiswal VK, Kaiser A, Kaliakin DS, Khamesian M, King DS, Kochetov V, Krośnicki M, Kumaar AA, Larsson ED, Lehtola S, Lepetit MB, Lischka H, López Ríos P, Lundberg M, Ma D, Mai S, Marquetand P, Merritt ICD, Montorsi F, Mörchen M, Nenov A, Nguyen VHA, Nishimoto Y, Oakley MS, Olivucci M, Oppel M, Padula D, Pandharkar R, Phung QM, Plasser F, Raggi G, Rebolini E, Reiher M, Rivalta I, Roca-Sanjuán D, Romig T, Safari AA, Sánchez-Mansilla A, Sand AM, Schapiro I, Scott TR, Segarra-Martí J, Segatta F, Sergentu DC, Sharma P, Shepard R, Shu Y, Staab JK, Straatsma TP, Sørensen LK, Tenorio BNC, Truhlar DG, Ungur L, Vacher M, Veryazov V, Voß TA, Weser O, Wu D, Yan… See abstract for full author list ➔ Li Manni G, et al. Among authors: veryazov v. J Chem Theory Comput. 2023 Oct 24;19(20):6933-6991. doi: 10.1021/acs.jctc.3c00182. Epub 2023 May 22. J Chem Theory Comput. 2023. PMID: 37216210 Free PMC article.
New relativistic ANO basis sets for transition metal atoms.
Roos BO, Lindh R, Malmqvist PA, Veryazov V, Widmark PO. Roos BO, et al. Among authors: veryazov v. J Phys Chem A. 2005 Jul 28;109(29):6575-9. doi: 10.1021/jp0581126. J Phys Chem A. 2005. PMID: 16834004
MOLCAS 7: the next generation.
Aquilante F, De Vico L, Ferré N, Ghigo G, Malmqvist PA, Neogrády P, Pedersen TB, Pitonák M, Reiher M, Roos BO, Serrano-Andrés L, Urban M, Veryazov V, Lindh R. Aquilante F, et al. Among authors: veryazov v. J Comput Chem. 2010 Jan 15;31(1):224-47. doi: 10.1002/jcc.21318. J Comput Chem. 2010. PMID: 19499541
Parallelization of a multiconfigurational perturbation theory.
Vancoillie S, Delcey MG, Lindh R, Vysotskiy V, Malmqvist PÅ, Veryazov V. Vancoillie S, et al. Among authors: veryazov v. J Comput Chem. 2013 Aug 15;34(22):1937-48. doi: 10.1002/jcc.23342. Epub 2013 Jun 7. J Comput Chem. 2013. PMID: 23749386
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.
Aquilante F, Autschbach J, Carlson RK, Chibotaru LF, Delcey MG, De Vico L, Fdez Galván I, Ferré N, Frutos LM, Gagliardi L, Garavelli M, Giussani A, Hoyer CE, Li Manni G, Lischka H, Ma D, Malmqvist PÅ, Müller T, Nenov A, Olivucci M, Pedersen TB, Peng D, Plasser F, Pritchard B, Reiher M, Rivalta I, Schapiro I, Segarra-Martí J, Stenrup M, Truhlar DG, Ungur L, Valentini A, Vancoillie S, Veryazov V, Vysotskiy VP, Weingart O, Zapata F, Lindh R. Aquilante F, et al. Among authors: veryazov v. J Comput Chem. 2016 Feb 15;37(5):506-41. doi: 10.1002/jcc.24221. Epub 2015 Nov 12. J Comput Chem. 2016. PMID: 26561362
29 results