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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: rivalta i. 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.
S1-state model of the O2-evolving complex of photosystem II.
Luber S, Rivalta I, Umena Y, Kawakami K, Shen JR, Kamiya N, Brudvig GW, Batista VS. Luber S, et al. Among authors: rivalta i. Biochemistry. 2011 Jul 26;50(29):6308-11. doi: 10.1021/bi200681q. Epub 2011 Jun 27. Biochemistry. 2011. PMID: 21678908 Free PMC article.
Structural-functional role of chloride in photosystem II.
Rivalta I, Amin M, Luber S, Vassiliev S, Pokhrel R, Umena Y, Kawakami K, Shen JR, Kamiya N, Bruce D, Brudvig GW, Gunner MR, Batista VS. Rivalta I, et al. Biochemistry. 2011 Jul 26;50(29):6312-5. doi: 10.1021/bi200685w. Epub 2011 Jun 27. Biochemistry. 2011. PMID: 21678923 Free PMC article.
Allosteric pathways in imidazole glycerol phosphate synthase.
Rivalta I, Sultan MM, Lee NS, Manley GA, Loria JP, Batista VS. Rivalta I, et al. Proc Natl Acad Sci U S A. 2012 May 29;109(22):E1428-36. doi: 10.1073/pnas.1120536109. Epub 2012 May 14. Proc Natl Acad Sci U S A. 2012. PMID: 22586084 Free PMC article.
Characterization of an amorphous iridium water-oxidation catalyst electrodeposited from organometallic precursors.
Blakemore JD, Mara MW, Kushner-Lenhoff MN, Schley ND, Konezny SJ, Rivalta I, Negre CF, Snoeberger RC, Kokhan O, Huang J, Stickrath A, Tran LA, Parr ML, Chen LX, Tiede DM, Batista VS, Crabtree RH, Brudvig GW. Blakemore JD, et al. Among authors: rivalta i. Inorg Chem. 2013 Feb 18;52(4):1860-71. doi: 10.1021/ic301968j. Epub 2013 Feb 5. Inorg Chem. 2013. PMID: 23383971
Spectral tuning of ultraviolet cone pigments: an interhelical lock mechanism.
Sekharan S, Mooney VL, Rivalta I, Kazmi MA, Neitz M, Neitz J, Sakmar TP, Yan EC, Batista VS. Sekharan S, et al. Among authors: rivalta i. J Am Chem Soc. 2013 Dec 26;135(51):19064-7. doi: 10.1021/ja409896y. Epub 2013 Dec 12. J Am Chem Soc. 2013. PMID: 24295328 Free PMC article.
76 results