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Assessment of the Electron Correlation Treatment on the Quantum-Classical Dynamics of Retinal Protonated Schiff Base Models: XMS-CASPT2, RMS-CASPT2, and REKS Methods.
J Chem Theory Comput. 2023 Nov 28;19(22):8189-8200. doi: 10.1021/acs.jctc.3c00879. Epub 2023 Nov 8.
J Chem Theory Comput. 2023.
PMID: 37937990
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: filatov gulak m.
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.
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Prototropically Controlled Dynamics of Cytosine Photodecay.
Sadiq S, Park W, Mironov V, Lee S, Filatov Gulak M, Choi CH.
Sadiq S, et al. Among authors: filatov gulak m.
J Phys Chem Lett. 2023 Jan 26;14(3):791-797. doi: 10.1021/acs.jpclett.2c03340. Epub 2023 Jan 18.
J Phys Chem Lett. 2023.
PMID: 36652675
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Author Correction: Towards the engineering of a photon-only two-stroke rotary molecular motor.
Filatov Gulak M, Paolino M, Pierron R, Cappelli A, Giorgi G, Léonard J, Huix-Rotllant M, Ferré N, Yang X, Kaliakin D, Blanco-González A, Olivucci M.
Filatov Gulak M, et al.
Nat Commun. 2022 Dec 7;13(1):7541. doi: 10.1038/s41467-022-35006-w.
Nat Commun. 2022.
PMID: 36476995
Free PMC article.
No abstract available.
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Towards the engineering of a photon-only two-stroke rotary molecular motor.
Filatov Gulak M, Paolino M, Pierron R, Cappelli A, Giorgi G, Léonard J, Huix-Rotllant M, Ferré N, Yang X, Kaliakin D, Blanco-González A, Olivucci M.
Filatov Gulak M, et al.
Nat Commun. 2022 Oct 28;13(1):6433. doi: 10.1038/s41467-022-33695-x.
Nat Commun. 2022.
PMID: 36307476
Free PMC article.
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A Plausible Mechanism of Uracil Photohydration Involves an Unusual Intermediate.
Park W, Filatov Gulak M, Sadiq S, Gerasimov I, Lee S, Joo T, Choi CH.
Park W, et al. Among authors: filatov gulak m.
J Phys Chem Lett. 2022 Aug 4;13(30):7072-7080. doi: 10.1021/acs.jpclett.2c01694. Epub 2022 Jul 28.
J Phys Chem Lett. 2022.
PMID: 35900137
Free PMC article.
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Accelerated Deep Learning Dynamics for Atomic Layer Deposition of Al(Me)3 and Water on OH/Si(111).
Nakata H, Filatov Gulak M, Choi CH.
Nakata H, et al. Among authors: filatov gulak m.
ACS Appl Mater Interfaces. 2022 Jun 8;14(22):26116-26127. doi: 10.1021/acsami.2c01768. Epub 2022 May 24.
ACS Appl Mater Interfaces. 2022.
PMID: 35608478
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