List of QCEXVAL publications in 2022:

“Quantum chemistry of the excited state: advances in 2020–2021”
Juliana Cuéllar-Zuquin; Javier Carmona-García; Miriam Navarrete-Miguel; Luis Cerdán; Antonio Francés-Monerris; Angelo Giussani; Javier Segarra-Martí; Daniel Roca-Sanjuán

Photochemistry (2022), Vol. 50, 28-66

“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

“Substituent-Induced Control of fac/mer Isomerism in Azine-NHC Fe(II) Complexes”
Ulises Carrillo, Antonio Francés-Monerris, Anil Reddy Marri, Cristina Cebrián*, and Philippe C. Gros

ACS Organic & Inorganic Au (2022), Vol. 2, 525–536

“A multiscale free energy method reveals an unprecedented photoactivation of a bimetallic Os(II)-Pt(II) dual anticancer agent”
Marta E. Alberto and Antonio Francés-Monerris

Physical Chemistry Chemical Physics (2022), Vol. 24, 19584–19594

“Spatial and Temporal Resolution of the Oxygen-Independent Photoinduced DNA Interstrand Cross-Linking by a Nitroimidazole Derivative”
Abdelazim M. A. AbdelgawwadAntonio MonariIñaki Tuñón and Antonio Francés-Monerris

Journal of Chemical Information and Modelling (2022), Vol. 62, 3239–3252

“Intraligand Excited States Turn a Ruthenium Oligothiophene Complex into a Light-Triggered Ubertoxin with Anticancer Effects in Extreme Hypoxia”
John A. Roque IIIHouston D. ColePatrick C. BarrettLiubov M. LifshitsRachel O. HodgesSusy KimGagan DeepAntonio Francés-MonerrisMarta E. Alberto, Colin G. Cameron and Sherri A. McFarland

Journal of the American Chemical Society (2022), Vol. 144, 8317–8336

“Bidentate Pyridyl-NHC Ligands: Synthesis, Ground and Excited State Properties of Their Iron(II) Complexes and the Role of the fac/mer Isomerism”
Kévin MagraAntonio Francés-MonerrisCristina Cebrián, Antonio MonariStefan Haacke and Philippe C. Gros

European Journal of Inorganic Chemistry (2022), Vol. 2022, e202100818

“3-Methylation alters excited state decay in photoionised uracil”
Javier Segarra-Martí, Thierry Tran, Michael J. Bearpark Cris

Physical Chemistry Chemical Physics (2022), Vol. 24, 27038–27046


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