Peptide Metal–Organic Frameworks for Enantioselective Separation of Chiral Drugs
Navarro-Sánchez, José, Argente-García, Ana I, Moliner-Martínez, Yolanda, Roca-Sanjuán, Daniel, Antypov, Dmytro, Campíns-Falcó, Pilar, Rosseinsky, Matthew J, Martí-Gastaldo, Carlos
Published in Journal of the American Chemical Society (29.03.2017)
Published in Journal of the American Chemical Society (29.03.2017)
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Journal Article
Chemi- and Bioluminescence of Cyclic Peroxides
Vacher, Morgane, Fdez. Galván, Ignacio, Ding, Bo-Wen, Schramm, Stefan, Berraud-Pache, Romain, Naumov, Panče, Ferré, Nicolas, Liu, Ya-Jun, Navizet, Isabelle, Roca-Sanjuán, Daniel, Baader, Wilhelm J, Lindh, Roland
Published in Chemical reviews (08.08.2018)
Published in Chemical reviews (08.08.2018)
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Journal Article
Quantum-Chemistry Study of the Photophysical Properties of 4‑Thiouracil and Comparisons with 2‑Thiouracil
Navarrete-Miguel, Miriam, Giussani, Angelo, Rubio, Mercedes, Boggio-Pasqua, Martial, Borin, Antonio Carlos, Roca-Sanjuán, Daniel
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (28.03.2024)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (28.03.2024)
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Journal Article
Gas-Phase Photolysis of Hg(I) Radical Species: A New Atmospheric Mercury Reduction Process
Saiz-Lopez, Alfonso, Acuña, A. Ulises, Trabelsi, Tarek, Carmona-García, Javier, Dávalos, Juan Z, Rivero, Daniel, Cuevas, Carlos A, Kinnison, Douglas E, Sitkiewicz, Sebastian P, Roca-Sanjuán, Daniel, Francisco, Joseph S
Published in Journal of the American Chemical Society (05.06.2019)
Published in Journal of the American Chemical Society (05.06.2019)
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Journal Article
Accurate Calculation of Excited-State Absorption for Small-to-Medium-Sized Conjugated Oligomers: Multiconfigurational Treatment vs Quadratic Response TD-DFT
Roldao, Juan Carlos, Oliveira, Eliezer Fernando, Milián-Medina, Begoña, Gierschner, Johannes, Roca-Sanjuán, Daniel
Published in Journal of chemical theory and computation (13.09.2022)
Published in Journal of chemical theory and computation (13.09.2022)
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Journal Article
Revisiting the Nonadiabatic Process in 1,2-Dioxetane
Farahani, Pooria, Roca-Sanjuán, Daniel, Zapata, Felipe, Lindh, Roland
Published in Journal of chemical theory and computation (10.12.2013)
Published in Journal of chemical theory and computation (10.12.2013)
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Journal Article
Mechanism of the OH Radical Addition to Adenine from Quantum-Chemistry Determinations of Reaction Paths and Spectroscopic Tracking of the Intermediates
Francés-Monerris, Antonio, Merchán, Manuela, Roca-Sanjuán, Daniel
Published in Journal of organic chemistry (06.01.2017)
Published in Journal of organic chemistry (06.01.2017)
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Journal Article
Photoinduced Formation Mechanism of the Thymine–Thymine (6–4) Adduct
Giussani, Angelo, Serrano-Andrés, Luis, Merchán, Manuela, Roca-Sanjuán, Daniel, Garavelli, Marco
Published in The journal of physical chemistry. B (21.02.2013)
Published in The journal of physical chemistry. B (21.02.2013)
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Journal Article
Effect of Iodination on the Photophysics of the Laser Borane anti-B18H22: Generation of Efficient Photosensitizers of Oxygen
Londesborough, Michael G. S, Dolanský, Jiří, Bould, Jonathan, Braborec, Jakub, Kirakci, Kaplan, Lang, Kamil, Císařová, Ivana, Kubát, Pavel, Roca-Sanjuán, Daniel, Francés-Monerris, Antonio, Slušná, Lenka, Noskovičová, Eva, Lorenc, Dušan
Published in Inorganic chemistry (05.08.2019)
Published in Inorganic chemistry (05.08.2019)
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Journal Article
Regioselectivity of the OH Radical Addition to Uracil in Nucleic Acids. A Theoretical Approach Based on QM/MM Simulations
Aranda, Juan, Francés-Monerris, Antonio, Tuñón, Iñaki, Roca-Sanjuán, Daniel
Published in Journal of chemical theory and computation (10.10.2017)
Published in Journal of chemical theory and computation (10.10.2017)
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Journal Article
Essential on the Photophysics and Photochemistry of the Indole Chromophore by Using a Totally Unconstrained Theoretical Approach
Giussani, Angelo, Merchán, Manuela, Roca-Sanjuán, Daniel, Lindh, Roland
Published in Journal of chemical theory and computation (13.12.2011)
Published in Journal of chemical theory and computation (13.12.2011)
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Journal Article
Can the Closed-Shell DFT Methods Describe the Thermolysis of 1,2-Dioxetanone?
Yue, Ling, Roca-Sanjuán, Daniel, Lindh, Roland, Ferré, Nicolas, Liu, Ya-Jun
Published in Journal of chemical theory and computation (13.11.2012)
Published in Journal of chemical theory and computation (13.11.2012)
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Journal Article
Proton/Hydrogen Transfer Mechanisms in the Guanine–Cytosine Base Pair: Photostability and Tautomerism
Sauri, Vicenta, Gobbo, João P, Serrano-Pérez, Juan J, Lundberg, Marcus, Coto, Pedro B, Serrano-Andrés, Luis, Borin, Antonio C, Lindh, Roland, Merchán, Manuela, Roca-Sanjuán, Daniel
Published in Journal of chemical theory and computation (08.01.2013)
Published in Journal of chemical theory and computation (08.01.2013)
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Journal Article
Molecular Basis of the Chemiluminescence Mechanism of Luminol
Giussani, Angelo, Farahani, Pooria, Martínez‐Muñoz, Daniel, Lundberg, Marcus, Lindh, Roland, Roca‐Sanjuán, Daniel
Published in Chemistry : a European journal (05.04.2019)
Published in Chemistry : a European journal (05.04.2019)
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Journal Article
Solid State Luminescence Enhancement in π‑Conjugated Materials: Unraveling the Mechanism beyond the Framework of AIE/AIEE
Shi, Junqing, Aguilar Suarez, Luis E, Yoon, Seong-Jun, Varghese, Shinto, Serpa, Carlos, Park, Soo Young, Lüer, Larry, Roca-Sanjuán, Daniel, Milián-Medina, Begoña, Gierschner, Johannes
Published in Journal of physical chemistry. C (19.10.2017)
Published in Journal of physical chemistry. C (19.10.2017)
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