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UV excitations of halons.
Stojanović L, Alyoubi AO, Aziz SG, Hilal RH, Barbatti M. Stojanović L, et al. Among authors: barbatti m. J Chem Phys. 2016 Nov 14;145(18):184306. doi: 10.1063/1.4967170. J Chem Phys. 2016. PMID: 27846696
New Insights into the State Trapping of UV-Excited Thymine.
Stojanović L, Bai S, Nagesh J, Izmaylov AF, Crespo-Otero R, Lischka H, Barbatti M. Stojanović L, et al. Among authors: barbatti m. Molecules. 2016 Nov 23;21(11):1603. doi: 10.3390/molecules21111603. Molecules. 2016. PMID: 27886099 Free PMC article.
On-the-fly dynamics simulations of transient anions.
Kossoski F, Varella MTDN, Barbatti M. Kossoski F, et al. Among authors: barbatti m. J Chem Phys. 2019 Dec 14;151(22):224104. doi: 10.1063/1.5130547. J Chem Phys. 2019. PMID: 31837663
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: barbatti m. J Chem Phys. 2020 Apr 7;152(13):134110. doi: 10.1063/1.5144267. J Chem Phys. 2020. PMID: 32268762
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. 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.
134 results