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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: hennefarth mr. 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.
Linearized Pair-Density Functional Theory.
Hennefarth MR, Hermes MR, Truhlar DG, Gagliardi L. Hennefarth MR, et al. J Chem Theory Comput. 2023 Jun 13;19(11):3172-3183. doi: 10.1021/acs.jctc.3c00207. Epub 2023 May 19. J Chem Theory Comput. 2023. PMID: 37207365
Mineralized Peyronie's plaque has a phenotypic resemblance to bone.
Ustriyana P, Hennefarth MR, Srirangapatanam S, Jung H, Wang Y, Chen L, Lue TF, Lin G, Kang M, Stoller ML, Ho SP. Ustriyana P, et al. Among authors: hennefarth mr. Acta Biomater. 2022 Mar 1;140:457-466. doi: 10.1016/j.actbio.2021.11.025. Epub 2021 Nov 21. Acta Biomater. 2022. PMID: 34818578 Free article.
Advances in optimizing enzyme electrostatic preorganization.
Hennefarth MR, Alexandrova AN. Hennefarth MR, et al. Curr Opin Struct Biol. 2022 Feb;72:1-8. doi: 10.1016/j.sbi.2021.06.006. Epub 2021 Jul 17. Curr Opin Struct Biol. 2022. PMID: 34280872 Free PMC article. Review.
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