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Page 1
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: lopez rios p. 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.
Optimizing Jastrow factors for the transcorrelated method.
Haupt JP, Hosseini SM, López Ríos P, Dobrautz W, Cohen A, Alavi A. Haupt JP, et al. Among authors: lopez rios p. J Chem Phys. 2023 Jun 14;158(22):224105. doi: 10.1063/5.0147877. J Chem Phys. 2023. PMID: 37290083
Quantum Monte Carlo study of the Ne atom and the Ne+ ion.
Drummond ND, López Ríos P, Ma A, Trail JR, Spink GG, Towler MD, Needs RJ. Drummond ND, et al. Among authors: lopez rios p. J Chem Phys. 2006 Jun 14;124(22):224104. doi: 10.1063/1.2204600. J Chem Phys. 2006. PMID: 16784260
Structure and Metallicity of Phase V of Hydrogen.
Monserrat B, Drummond ND, Dalladay-Simpson P, Howie RT, López Ríos P, Gregoryanz E, Pickard CJ, Needs RJ. Monserrat B, et al. Among authors: lopez rios p. Phys Rev Lett. 2018 Jun 22;120(25):255701. doi: 10.1103/PhysRevLett.120.255701. Phys Rev Lett. 2018. PMID: 29979086 Free article.
Continuum variational and diffusion quantum Monte Carlo calculations.
Needs RJ, Towler MD, Drummond ND, López Ríos P. Needs RJ, et al. Among authors: lopez rios p. J Phys Condens Matter. 2010 Jan 20;22(2):023201. doi: 10.1088/0953-8984/22/2/023201. Epub 2009 Dec 10. J Phys Condens Matter. 2010. PMID: 21386247
16 results