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Daniel Roca-Sanjuán
Daniel Roca-Sanjuán
Investigador Contratado
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Cited by
Cited by
Year
Chemi-and bioluminescence of cyclic peroxides
M Vacher, I Fdez. Galván, BW Ding, S Schramm, R Berraud-Pache, ...
Chemical reviews 118 (15), 6927-6974, 2018
2982018
Peptide metal–organic frameworks for enantioselective separation of chiral drugs
J Navarro-Sanchez, AI Argente-García, Y Moliner-Martínez, ...
Journal of the American Chemical Society 139 (12), 4294-4297, 2017
2882017
Multiconfiguration second‐order perturbation theory approach to strong electron correlation in chemistry and photochemistry
D Roca‐Sanjuán, F Aquilante, R Lindh
Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (4), 585-603, 2012
2142012
Solid state luminescence enhancement in π-conjugated materials: unraveling the mechanism beyond the framework of AIE/AIEE
J Shi, LE Aguilar Suarez, SJ Yoon, S Varghese, C Serpa, SY Park, L Luer, ...
The Journal of Physical Chemistry C 121 (41), 23166-23183, 2017
1752017
Luminescence in crystalline organic materials: from molecules to molecular solids
J Gierschner, J Shi, B Milián‐Medina, D Roca‐Sanjuán, S Varghese, ...
Advanced Optical Materials 9 (13), 2002251, 2021
1722021
Ab initio determination of the ionization potentials of DNA and RNA nucleobases
D Roca-Sanjuán, M Rubio, M Merchán, L Serrano-Andrés
The Journal of chemical physics 125 (8), 2006
1612006
The chemistry of bioluminescence: an analysis of chemical functionalities
I Navizet, YJ Liu, N Ferré, D Roca‐Sanjuán, R Lindh
ChemPhysChem 12 (17), 3064-3076, 2011
1472011
Photoreduction of gaseous oxidized mercury changes global atmospheric mercury speciation, transport and deposition
A Saiz-Lopez, SP Sitkiewicz, D Roca-Sanjuán, JM Oliva-Enrich, ...
Nature Communications 9 (1), 4796, 2018
1372018
Molecular basis of DNA photodimerization: Intrinsic production of cyclobutane cytosine dimers
D Roca-Sanjuán, G Olaso-González, I González-Ramírez, ...
Journal of the American Chemical Society 130 (32), 10768-10779, 2008
1162008
Benzophenone ultrafast triplet population: revisiting the kinetic model by surface-hopping dynamics
M Marazzi, S Mai, D Roca-Sanjuán, MG Delcey, R Lindh, L González, ...
The Journal of Physical Chemistry Letters 7 (4), 622-626, 2016
1102016
Ab initio determination of the electron affinities of DNA and RNA nucleobases
D Roca-Sanjuán, M Merchán, L Serrano-Andrés, M Rubio
The Journal of chemical physics 129 (9), 2008
962008
Excitation of nucleobases from a computational perspective I: reaction paths
A Giussani, J Segarra-Marti, D Roca-Sanjuán, M Merchan
Photoinduced Phenomena in Nucleic Acids I: Nucleobases in the Gas Phase and …, 2015
882015
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
G Li Manni, I Fdez. Galván, A Alavi, F Aleotti, F Aquilante, J Autschbach, ...
Journal of chemical theory and computation 19 (20), 6933-6991, 2023
772023
Toward the understanding of DNA fluorescence: The singlet excimer of cytosine
G Olaso-Gonzalez, D Roca-Sanjuan, L Serrano-Andres, M Merchan
The Journal of chemical physics 125 (23), 2006
722006
Resolving the benzophenone DNA-photosensitization mechanism at QM/MM level
E Dumont, M Wibowo, D Roca-Sanjuán, M Garavelli, X Assfeld, A Monari
The journal of physical chemistry letters 6 (4), 576-580, 2015
652015
Photochemistry of oxidized Hg (I) and Hg (II) species suggests missing mercury oxidation in the troposphere
A Saiz-Lopez, O Travnikov, JE Sonke, CP Thackray, DJ Jacob, ...
Proceedings of the National Academy of Sciences 117 (49), 30949-30956, 2020
622020
Essential on the photophysics and photochemistry of the indole chromophore by using a totally unconstrained theoretical approach
A Giussani, M Merchan, D Roca-Sanjuan, R Lindh
Journal of chemical theory and computation 7 (12), 4088-4096, 2011
612011
Molecular basis of the chemiluminescence mechanism of luminol
A Giussani, P Farahani, D Martínez‐Muñoz, M Lundberg, R Lindh, ...
Chemistry–A European Journal 25 (20), 5202-5213, 2019
592019
Photodissociation mechanisms of major mercury (II) species in the atmospheric chemical cycle of mercury
A Francés‐Monerris, J Carmona‐García, AU Acuña, JZ Dávalos, ...
Angewandte Chemie International Edition 59 (19), 7605-7610, 2020
582020
Computational determination of the dominant triplet population mechanism in photoexcited benzophenone
DC Sergentu, R Maurice, RWA Havenith, R Broer, D Roca-Sanjuán
Physical Chemistry Chemical Physics 16 (46), 25393-25403, 2014
572014
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Articles 1–20