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Page 1
Localized Quantum Chemistry on Quantum Computers.
Otten M, Hermes MR, Pandharkar R, Alexeev Y, Gray SK, Gagliardi L. Otten M, et al. Among authors: pandharkar r. J Chem Theory Comput. 2022 Dec 13;18(12):7205-7217. doi: 10.1021/acs.jctc.2c00388. Epub 2022 Nov 8. J Chem Theory Comput. 2022. PMID: 36346785 Free PMC article.
Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy functional theory.
Zhou C, Hermes MR, Wu D, Bao JJ, Pandharkar R, King DS, Zhang D, Scott TR, Lykhin AO, Gagliardi L, Truhlar DG. Zhou C, et al. Among authors: pandharkar r. Chem Sci. 2022 Jun 7;13(26):7685-7706. doi: 10.1039/d2sc01022d. eCollection 2022 Jul 6. Chem Sci. 2022. PMID: 35865899 Free PMC article. Review.
Localized Active Space Pair-Density Functional Theory.
Pandharkar R, Hermes MR, Cramer CJ, Truhlar DG, Gagliardi L. Pandharkar R, et al. J Chem Theory Comput. 2021 May 11;17(5):2843-2851. doi: 10.1021/acs.jctc.1c00067. Epub 2021 Apr 26. J Chem Theory Comput. 2021. PMID: 33900078
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: pandharkar r. 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.
Variational Localized Active Space Self-Consistent Field Method.
Hermes MR, Pandharkar R, Gagliardi L. Hermes MR, et al. Among authors: pandharkar r. J Chem Theory Comput. 2020 Aug 11;16(8):4923-4937. doi: 10.1021/acs.jctc.0c00222. Epub 2020 Jul 8. J Chem Theory Comput. 2020. PMID: 32491849
12 results