ICMol

Bejarano, F; Gutiérrez, D; Catalán-Toledo, J; Roca-Sanjuán, D; Gierschner, J; Veciana, J; Mas-Torrent, M; Rovira, C; Crivillers, N
"Photoswitching activation of a ferrocenyl-stilbene analogue by its covalent grafting to gold"
Phys. Chem. Chem. Phys. 24 2022 | 10.1039/d1cp05012e

Cerdán, L; Roca-Sanjuán, D
"Reconstruction of Nuclear Ensemble Approach Electronic Spectra Using Probabilistic Machine Learning"
J. Chem. Theory Comput. 18 2022 | 10.1021/acs.jctc.2c00004

Francés-Monerris, A; Carmona-García, J; Trabelsi, T; Saiz-Lopez, A; Lyons, JR; Francisco, JS; Roca-Sanjuán, D
"Photochemical and thermochemical pathways to S2 and polysulfur formation in the atmosphere of Venus"
Nat. Commun. 13 4425 2022 | 10.1038/s41467-022-32170-x

Long, B; Xia, Y; Bao, JL; Carmona-García, J; Martín, JCG; Plane, JMC; Saiz-Lopez, A; Roca-Sanjuán, D; Francisco, JS
"Reaction of SO3with HONO2and Implications for Sulfur Partitioningin the Atmosphere"
J. Am. Chem. Soc. 144 2022 | 10.1021/jacs.2c03499

Roldao, JC; Oliveira, EF; Milián-Medina, B; Gierschner, J; Roca-Sanjuán, D
"Quantum-chemistry study of the ground and excited state absorption of distyrylbenzene: Multi vs single reference methods"
J. Chem. Phys. 156 44102 2022 | 10.1063/5.0073189

Roldao, JC; Oliveira, EF; Milian-Medina, B; Gierschner, J; Roca-Sanjuan, D
"Accurate Calculation of Excited-State Absorption for Small-to-Medium-Sized Conjugated Oligomers: Multiconfigurational Treatment vs Quadratic Response TD-DFT"
J. Chem. Theory Comput. 18 2022 | 10.1021/acs.jctc.2c00302

Saiz-Lopez, A; Acuña, AU; Mahajan, AS; Dávalos, JZ; Feng, WH; Roca-Sanjuán, D; Carmona-García, J; Cuevas, CA; Kinnison, DE; Martín, JCG; Francisco, JS; Plane, JMC
"The Chemistry of Mercury in the Stratosphere"
Geophys. Res. Lett. 49 e2022GL097953 2022 | 10.1029/2022GL097953

Total: 7