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Daniel Roca‐Sanjuán

icmol

35H-index
154Paper Count
5.0KCitation Count
Published Papers 69
Publication Date
Intercalation Favors DNA Covalent Photobinding in Photoresponsive Dual PDT/PCT Bimetallic Assemblies
err2026-05-29
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errOAAI
errAbdelazim M. A. Abdelgawwad; Daniel Roca-Sanjuán; Marta E. Alberto; Antonio Francés-Monerris
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Predicting Molecular Laser Properties from First-Principles Using Machine Learning-Based Nuclear Ensemble Approach Spectra
err2026-04-14
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errOAAI
errLuis Cerdán; Antonio Francés-Monerris; Michael G. S. Londesborough; Daniel Roca-Sanjuán
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Impact of solvation on the photoisomerization mechanism of oxindole switches with electron-donating substituents
err2026-02-16
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PREAI
errMiquel Huix-Rotllant; Abdul Qadeer; Daniel Roca-Sanjuán; Javier Segarra-Martí; Cheol Ho Choi
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Excited-State Chemistry of Hydroperoxymethyl Thioformate in the Troposphere
err2026-01-26
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errOAAI
errDavid Catalán-Fenollosa; Mariana Telles do Casal; Javier Carmona-García; Alfonso Saiz-Lopez; Daniel Escudero; Daniel Roca-Sanjuán
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Low-load Θ-metallacarboranes as safe and efficient photoredox catalysts for UVA-driven oxidation in water
err2025-09-10
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errOAAI
errIsabel Guerrero; Abdelazim M.A. Abdelgawwad; Clara Viñas; Daniel Roca-Sanjuán; Antonio Francés-Monerris; Isabel Romero; Francesc Teixidor
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DNA Triplet Energies by Free Energy Perturbation Theory
err2025-01-24
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PREAI
errGarcia-Messeguer, Rafael; Navarrete-Miguel, Miriam; Marti, Sergio; Tunon, Inaki; Roca-Sanjuan, Daniel
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Absorption Spectrum of Hydroperoxymethyl Thioformate: A Computational Chemistry Study
err2025-01-16
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errOAAI
errCatalan-Fenollosa, David; Carmona-Garcia, Javier; Borrego-Sanchez, Ana; Saiz-Lopez, Alfonso; Roca-Sanjuan, Daniel
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Kinetic Study and Reaction Mechanism of the Gas-Phase Thermolysis Reaction of Methyl Derivatives of 1,2,4,5-Tetroxane
err2024-07-11
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errOAAI
errBordon, Alexander G.; Profeta, Mariela I.; Romero, Jorge M.; Jorge, Maria J.; Jorge, Lilian C.; Jorge, Nelly L.; Sainz-Diaz, C. Ignacio; Cuellar-Zuquin, Juliana; Roca-Sanjuan, Daniel; Viseras Iborra, Cesar; Grand, Andre; Hernandez-Laguna, Alfonso
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Electronic spectroscopy of gemcitabine and derivatives for possible dual-action photodynamic therapy applications
err2023-12-11
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PREAI
errAbdelgawwad, Abdelazim M. A.; Roca-Sanjuan, Daniel; Frances-Monerris, Antonio
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Reductive Photocycloreversion of Cyclobutane Dimers Triggered by Guanines
err2023-07-12
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errOAAI
errRodriguez-Muniz, Gemma M.; Fraga-Timiraos, Ana B.; Navarrete-Miguel, Miriam; Borrego-Sanchez, Ana; Roca-Sanjuan, Daniel; Miranda, Miguel A.; Lhiaubet-Vallet, Virginie
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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
err2023-05-22
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errOAAI
errManni, Giovanni Li; Galvan, Ignacio Fdez.; Alavi, Ali; Aleotti, Flavia; Aquilante, Francesco; Autschbach, Jochen; Avagliano, Davide; Baiardi, Alberto; Bao, Jie J.; Battaglia, Stefano; Birnoschi, Letitia; Blanco-Gonzalez, Alejandro; Bokarev, Sergey I.; Broer, Ria; Cacciari, Roberto; Calio, Paul B.; Carlson, Rebecca K.; Couto, Rafael Carvalho; Cerdan, Luis; Chibotaru, Liviu F.; Chilton, Nicholas F.; Church, Jonathan Richard; Conti, Irene; Coriani, Sonia; Cuellar-Zuquin, Juliana; Daoud, Razan E.; Dattani, Nike; Decleva, Piero; de Graaf, Coen; Delcey, Mickael G.; De Vico, Luca; Dobrautz, Werner; Dong, Sijia S.; Feng, Rulin; Ferre, Nicolas; Filatov (Gulak), Michael; Gagliardi, Laura; Garavelli, Marco; Gonzalez, Leticia; Guan, Yafu; Guo, Meiyuan; Hennefarth, Matthew R.; Hermes, Matthew R.; Hoyer, Chad E.; Huix-Rotllant, Miquel; Jaiswal, Vishal Kumar; Kaiser, Andy; Kaliakin, Danil S.; Khamesian, Marjan; King, Daniel S.; Kochetov, Vladislav; Krosnicki, Marek; Kumaar, Arpit Arun; Larsson, Ernst D.; Lehtola, Susi; Lepetit, Marie-Bernadette; Lischka, Hans; Rios, Pablo Lopez; Lundberg, Marcus; Ma, Dongxia; Mai, Sebastian; Marquetand, Philipp; Merritt, Isabella C. D.; Montorsi, Francesco; Morchen, Maximilian; Nenov, Artur; Vu Ha Anh Nguyen; Nishimoto, Yoshio; Oakley, Meagan S.; Olivucci, Massimo; Oppel, Markus; Padula, Daniele; Pandharkar, Riddhish; Quan Manh Phung; Plasser, Felix; Raggi, Gerardo; Rebolini, Elisa; Reiher, Markus; Rivalta, Ivan; Roca-Sanjuan, Daniel; Romig, Thies; Safari, Arta Anushirwan; Sanchez-Mansilla, Aitor; Sand, Andrew M.; Schapiro, Igor; Scott, Thais R.; Segarra-Marti, Javier; Segatta, Francesco; Sergentu, Dumitru-Claudiu; Sharma, Prachi; Shepard, Ron; Shu, Yinan; Staab, Jakob K.; Straatsma, Tjerk P.; Sorensen, Lasse Kragh; Tenorio, Bruno Nunes Cabral; Truhlar, Donald G.; Ungur, Liviu; Vacher, Morgane; Veryazov, Valera; Voss, Torben Arne; Weser, Oskar; Wu, Dihua; Yang, Xuchun; Yarkony, David; Zhou, Chen; Zobel, J. Patrick; Lindh, Roland
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Widespread detection of chlorine oxyacids in the Arctic atmosphere
err2023-03-30
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errOAAI
errTham, Yee Jun; Sarnela, Nina; Iyer, Siddharth; Li, Qinyi; Angot, Helene; Quelever, Lauriane L. J.; Beck, Ivo; Laurila, Tiia; Beck, Lisa J.; Boyer, Matthew; Carmona-Garcia, Javier; Borrego-Sanchez, Ana; Roca-Sanjuan, Daniel; Perakyla, Otso; Thakur, Roseline C.; He, Xu-Cheng; Zha, Qiaozhi; Howard, Dean; Blomquist, Byron; Archer, Stephen D.; Bariteau, Ludovic; Posman, Kevin; Hueber, Jacques; Helmig, Detlev; Jacobi, Hans-Werner; Junninen, Heikki; Kulmala, Markku; Mahajan, Anoop S.; Massling, Andreas; Skov, Henrik; Sipila, Mikko; Francisco, Joseph S.; Schmale, Julia; Jokinen, Tuija; Saiz-Lopez, Alfonso
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Accurate Calculation of Excited-State Absorption for Small-to-Medium-Sized Conjugated Oligomers: Multiconfigurational Treatment vs Quadratic Response TD-DFT
err2022-08-08
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PREAI
errRoldao, Juan Carlos; Oliveira, Eliezer Fernando; Milian-Medina, Begona; Gierschner, Johannes; Roca-Sanjuan, Daniel
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Photochemical and thermochemical pathways to S2 and polysulfur formation in the atmosphere of Venus
err2022-07-30
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errOAAI
errFrances-Monerris, Antonio; Carmona-Garcia, Javier; Trabelsi, Tarek; Saiz-Lopez, Alfonso; Lyons, James R.; Francisco, Joseph S.; Roca-Sanjuan, Daniel
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Reaction of SO3with HONO2and Implications for Sulfur Partitioningin the Atmosphere
err2022-05-16
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errOAAI
errLong, Bo; Xia, Yu; Bao, Junwei Lucas; Carmona-Garcia, Javier; Martin, Juan Carlos Gomez; Plane, John M. C.; Saiz-Lopez, Alfonso; Roca-Sanjuan, Daniel; Francisco, Joseph S.
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Photoreduction of gaseous oxidized mercury changes global atmospheric mercury speciation, transport and deposition (vol 9, 4796, 2018)
err2022-02-10
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errOAAI
errSaiz-Lopez, Alfonso; Sitkiewicz, Sebastian P.; Roca-Sanjuan, Daniel; Oliva-Enrich, Josep M.; Davalos, Juan Z.; Notario, Rafael; Jiskra, Martin; Xu, Yang; Wang, Feiyue; Thackray, Colin P.; Sunderland, Elsie M.; Jacob, Daniel J.; Travnikov, Oleg; Cuevas, Carlos A.; Acuna, A. Ulises; Rivero, Daniel; Plane, John M. C.; Kinnison, Douglas E.; Sonke, Jeroen E.
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Quantum-chemistry study of the ground and excited state absorption of distyrylbenzene: Multi vs single reference methods
err2022-01-24
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PREAI
errRoldao, Juan Carlos; Oliveira, Eliezer Fernando; Milian-Medina, Begona; Gierschner, Johannes; Roca-Sanjuan, Daniel
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