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Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles.
Barbatti M, Bondanza M, Crespo-Otero R, Demoulin B, Dral PO, Granucci G, Kossoski F, Lischka H, Mennucci B, Mukherjee S, Pederzoli M, Persico M, Pinheiro M Jr, Pittner J, Plasser F, Sangiogo Gil E, Stojanovic L. Barbatti M, et al. Among authors: kossoski f. J Chem Theory Comput. 2022 Nov 8;18(11):6851-6865. doi: 10.1021/acs.jctc.2c00804. Epub 2022 Oct 4. J Chem Theory Comput. 2022. PMID: 36194696 Free PMC article.
Electron Scattering from 1-Methyl-5-Nitroimidazole: Cross-Sections for Modeling Electron Transport through Potential Radiosensitizers.
Lozano AI, Álvarez L, García-Abenza A, Guerra C, Kossoski F, Rosado J, Blanco F, Oller JC, Hasan M, Centurion M, Weber T, Slaughter DS, Mootheril DM, Dorn A, Kumar S, Limão-Vieira P, Colmenares R, García G. Lozano AI, et al. Among authors: kossoski f. Int J Mol Sci. 2023 Jul 29;24(15):12182. doi: 10.3390/ijms241512182. Int J Mol Sci. 2023. PMID: 37569557 Free PMC article.
Nuclear Ensemble Approach with Importance Sampling.
Kossoski F, Barbatti M. Kossoski F, et al. J Chem Theory Comput. 2018 Jun 12;14(6):3173-3183. doi: 10.1021/acs.jctc.8b00059. Epub 2018 May 4. J Chem Theory Comput. 2018. PMID: 29694040
The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry.
Lischka H, Shepard R, Müller T, Szalay PG, Pitzer RM, Aquino AJA, Araújo do Nascimento MM, Barbatti M, Belcher LT, Blaudeau JP, Borges I Jr, Brozell SR, Carter EA, Das A, Gidofalvi G, González L, Hase WL, Kedziora G, Kertesz M, Kossoski F, Machado FBC, Matsika S, do Monte SA, Nachtigallová D, Nieman R, Oppel M, Parish CA, Plasser F, Spada RFK, Stahlberg EA, Ventura E, Yarkony DR, Zhang Z. Lischka H, et al. Among authors: kossoski f. J Chem Phys. 2020 Apr 7;152(13):134110. doi: 10.1063/1.5144267. J Chem Phys. 2020. PMID: 32268762
36 results