Publications (116) Publications de DANIEL ROCA SANJUAN

2024

  1. Kinetic Study and Reaction Mechanism of the Gas-Phase Thermolysis Reaction of Methyl Derivatives of 1,2,4,5-Tetroxane

    Molecules, Vol. 29, Núm. 14

  2. Photolytic splitting of homodimeric quinone-derived oxetanes studied by ultrafast transient absorption spectroscopy and quantum chemistry

    Physical Chemistry Chemical Physics, Vol. 26, Núm. 17, pp. 13489-13496

  3. Quantum-Chemistry Study of the Photophysical Properties of 4-Thiouracil and Comparisons with 2-Thiouracil

    Journal of Physical Chemistry A, Vol. 128, Núm. 12, pp. 2273-2285

  4. The Photophysics and Photochemistry of Phenylalanine, Tyrosine, and Tryptophan: A CASSCF/CASPT2 Study

    ACS Omega, Vol. 9, Núm. 33, pp. 35356-35363

2023

  1. Chemi- and bioluminescence: A practical tutorial on computational chemiluminescence

    Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches (Elsevier), pp. 351-366

  2. Electronic spectroscopy of gemcitabine and derivatives for possible dual-action photodynamic therapy applications

    Journal of Chemical Physics, Vol. 159, Núm. 22

  3. Reductive Photocycloreversion of Cyclobutane Dimers Triggered by Guanines

    Journal of Organic Chemistry, Vol. 88, Núm. 14, pp. 10111-10121

  4. The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

    Journal of Chemical Theory and Computation, Vol. 19, Núm. 20, pp. 6933-6991

  5. Widespread detection of chlorine oxyacids in the Arctic atmosphere

    Nature communications, Vol. 14, Núm. 1, pp. 1769

2022

  1. Accurate Calculation of Excited-State Absorption for Small-to-Medium-Sized Conjugated Oligomers: Multiconfigurational Treatment vs Quadratic Response TD-DFT

    Journal of Chemical Theory and Computation, Vol. 18, Núm. 9, pp. 5449-5458

  2. Author Correction: Photoreduction of gaseous oxidized mercury changes global atmospheric mercury speciation, transport and deposition (Nature Communications, (2018), 9, 1, (4796), 10.1038/s41467-018-07075-3)

    Nature Communications

  3. Photochemical and thermochemical pathways to S2 and polysulfur formation in the atmosphere of Venus

    Nature Communications, Vol. 13, Núm. 1

  4. Photoswitching activation of a ferrocenyl-stilbene analogue by its covalent grafting to gold

    Physical chemistry chemical physics : PCCP, Vol. 24, Núm. 10, pp. 6185-6192

  5. Quantum chemistry of the excited state: advances in 2020-2021

    Photochemistry (Royal Society of Chemistry), pp. 28-66

  6. Quantum-chemistry study of the ground and excited state absorption of distyrylbenzene: Multi vs single reference methods

    Journal of Chemical Physics, Vol. 156, Núm. 4

  7. Reaction of SO3with HONO2and Implications for Sulfur Partitioning in the Atmosphere

    Journal of the American Chemical Society, Vol. 144, Núm. 20, pp. 9172-9177

  8. Reconstruction of Nuclear Ensemble Approach Electronic Spectra Using Probabilistic Machine Learning

    Journal of Chemical Theory and Computation, Vol. 18, Núm. 5, pp. 3052-3064

  9. The Chemistry of Mercury in the Stratosphere

    Geophysical Research Letters, Vol. 49, Núm. 12

2021

  1. Building a Functionalizable, Potent Chemiluminescent Agent: A Rational Design Study on 6,8-Substituted Luminol Derivatives

    Journal of Organic Chemistry, Vol. 86, Núm. 17, pp. 11388-11398

  2. Light-Induced On/Off Switching of the Surfactant Character of the o-Cobaltabis(dicarbollide) Anion with No Covalent Bond Alteration

    Angewandte Chemie - International Edition, Vol. 60, Núm. 49, pp. 25753-25757