List of QCEXVAL publications in 2022:
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“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 |
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“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 |
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“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 |
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“Reaction of SO3 with HONO2 and Implications for Sulfur Partitioning in the Atmosphere” Bo Long, Yu Xia, Junwei Lucas Bao, Javier Carmona-García, Juan Carlos Gómez Martín, John M. C. Plane, Alfonso Saiz-Lopez, Daniel Roca-Sanjuán, and Joseph S. Francisco Journal of American Chemical Society (2022), Vol. 144, 9172-9177 |
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“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. 49, e2022GL097953 |
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“Photochemical and Thermochemical Pathways to S2 and Polysulfure Formation in the Atmosphere of Venus” Antonio Francés-Monerris, Javier Carmona-García, Tarek Trabelsi, Alfonso Saiz-Lopez, James R. Lyons, Joseph S. Francisco and Daniel Roca-Sanjuán Nature Communications (2022), Vol. 13, 4425 |
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“Accurate Calculation of Excited-State Absorption for Small-to-Medium-Sized Conjugated Oligomers: Multiconfigurational Treatment vs Quadratic Response TD-DFT” Juan Carlos Roldao, Eliezer Fernando Oliveira, Begoña Milián-Medina, Johannes Gierschner, and Daniel Roca-Sanjuán Journal of Chemical Theory and Computation (2022), Vol. 18, 5449-5458 |
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“Substituent-Induced Control of fac/mer Isomerism in Azine-NHC Fe(II) Complexes” ACS Organic & Inorganic Au (2022), Vol. 2, 525–536 |
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“A multiscale free energy method reveals an unprecedented photoactivation of a bimetallic Os(II)-Pt(II) dual anticancer agent” Physical Chemistry Chemical Physics (2022), Vol. 24, 19584–19594 |
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“Spatial and Temporal Resolution of the Oxygen-Independent Photoinduced DNA Interstrand Cross-Linking by a Nitroimidazole Derivative” Journal of Chemical Information and Modelling (2022), Vol. 62, 3239–3252 |
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“Intraligand Excited States Turn a Ruthenium Oligothiophene Complex into a Light-Triggered Ubertoxin with Anticancer Effects in Extreme Hypoxia” Journal of the American Chemical Society (2022), Vol. 144, 8317–8336 |
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“Bidentate Pyridyl-NHC Ligands: Synthesis, Ground and Excited State Properties of Their Iron(II) Complexes and the Role of the fac/mer Isomerism” European Journal of Inorganic Chemistry (2022), Vol. 2022, e202100818 |
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“3-Methylation alters excited state decay in photoionised uracil” Physical Chemistry Chemical Physics (2022), Vol. 24, 27038–27046 |
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