List of QCEXVAL publications in 2022:

“Photoswitching activation of a ferrocenyl-stilbene analogue by its covalent grafting to gold”
Francesc Bejarano, Diego Gutiérrez, José Catalán-Toledo, Daniel Roca-Sanjuán, Johannes Gierschner, Jaume Veciana, Marta Mas-Torrent, Concepció Rovira and Núria Crivillers
Physical Chemistry Chemical Physics (2022), Vol. 24, 6185-6192
“Quantum-Chemistry Study of the Ground and Excited State Absorption of Distyrylbenzene: Multi vs. Single Reference Methods”
Juan Carlos Roldao, Eliezer Fernando Oliveira, Begoña Milián-Medina, Johannes Gierschner and Daniel Roca-Sanjuán
The Journal of Chemical Physics (2022), Vol. 156, 044102
“Reconstruction of Nuclear Ensemble Approach Electronic Spectra Using Probabilistic Machine Learning”
Luis Cerdán and Daniel Roca-Sanjuán
Journal of Chemical Theory and Computation (2022), Vol. 18, 3052-3064
“Reaction of SO3 with HONO2 and Implications for Sulfur Partitioning in the Atmosphere”
Bo LongYu XiaJunwei Lucas BaoJavier Carmona-GarcíaJuan Carlos Gómez MartínJohn M. C. PlaneAlfonso Saiz-LopezDaniel Roca-Sanjuán, and Joseph S. Francisco
Journal of American Chemical Society (2022), Vol. 144, 9172-9177
“The Chemistry of Mercury in the Stratosphere”
Alfonso Saiz-Lopez, A. Ulises Acuña, Anoop S. Mahajan, Juan Z. Dávalos, Wuhu Feng, Daniel Roca-Sanjuán, Javier Carmona-García, Carlos A. Cuevas, Douglas E. Kinnison, Juan Carlos Gómez Martín, Joseph S. Francisco, John M. C. Plane
Geophysical Research Letters (2022), Vol. 49e2022GL097953
“Photochemical and Thermochemical Pathways to S2 and Polysulfure Formation in the Atmosphere of Venus”
Antonio Francés-Monerris, Javier Carmona-García, Tarek Trabelsi, Alfonso Saiz-LopezJames R. Lyons, Joseph S. Francisco and Daniel Roca-Sanjuán
Nature Communications (2022), Vol. 13, 4425
“Accurate Calculation of Excited-State Absorption for Small-to-Medium-Sized Conjugated Oligomers: Multiconfigurational Treatment vs Quadratic Response TD-DFT”
Juan Carlos RoldaoEliezer Fernando OliveiraBegoña Milián-MedinaJohannes Gierschner, and Daniel Roca-Sanjuán
Journal of Chemical Theory and Computation(2022), Vol. 18, 5449-5458


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