Publications (19) Publications in which a researcher has participated

filter_list Chemical Physics

2025

  1. A Phenomenological Perturbation-like Approach for Prediction of Molecular Properties in Large Libraries of Polysubstituted Derivatives: Application to Molecular Solar Thermal Systems

    Journal of Chemical Theory and Computation

2024

  1. A predictive screening tool to evaluate the efficiency of Z/E photoisomerizable molecular switches

    Communications Physics, Vol. 7, Núm. 1

2023

  1. An Algorithm Predicting the Optimal Mechanical Response of Electronic Energy Difference

    Journal of Chemical Theory and Computation, Vol. 19, Núm. 18, pp. 6392-6401

  2. Binding of Nitriles and Isonitriles to V(III) and Mo(III) Complexes: Ligand vs Metal Controlled Mechanism

    Inorganic Chemistry, Vol. 62, Núm. 27, pp. 10559-10571

  3. Mechano-photochemistry

    Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches (Elsevier), pp. 447-471

  4. Norbornadiene/Quadricyclane System in the Spotlight: The Role of Rydberg States and Dynamic Electronic Correlation in a Solar-Thermal Building Block

    ChemPhotoChem, Vol. 7, Núm. 4

  5. Taking up the quest for novel molecular solar thermal systems: Pros and cons of storing energy with cubane and cubadiene

    Frontiers in Chemistry, Vol. 11

  6. Unraveling the contributions to the spectral shape of flexible dyes in solution: insights on the absorption spectrum of an oxyluciferin analogue

    Physical Chemistry Chemical Physics, Vol. 25, Núm. 6, pp. 5007-5020

2021

  1. Thermal and Mechanochemical Tuning of the Porphyrin Singlet-Triplet Gap for Selective Energy Transfer Processes: A Molecular Dynamics Approach

    Journal of Chemical Theory and Computation, Vol. 17, Núm. 9, pp. 5429-5439

2020

  1. Competing ultrafast photoinduced electron transfer and intersystem crossing of [Re(CO) 3 (Dmp)(His124)(Trp122)] + in Pseudomonas aeruginosa azurin: a nonadiabatic dynamics study

    Theoretical Chemistry Accounts, Vol. 139, Núm. 3

  2. First-principles characterization of the singlet excited state manifold in DNA/RNA nucleobases

    Physical Chemistry Chemical Physics, Vol. 22, Núm. 27, pp. 15496-15508

  3. Fungal Light Emitter: Understanding Its Chemical Nature and pH-Dependent Emission in Water Solution

    Journal of Organic Chemistry, Vol. 85, Núm. 8, pp. 5503-5510

  4. Insights into the mechanism of photosynthetic H2 evolution catalyzed by a heptacoordinate cobalt complex

    Sustainable Energy and Fuels, Vol. 4, Núm. 2, pp. 589-599

  5. The role of CO2 detachment in fungal bioluminescence: thermally vs. excited state induced pathways

    Physical chemistry chemical physics : PCCP, Vol. 22, Núm. 46, pp. 26787-26795

2019

  1. Far Red Fluorescent Proteins: Where Is the Limit of the Acylimine Chromophore?

    Journal of Chemical Theory and Computation, Vol. 15, Núm. 7, pp. 4228-4240

  2. From Light Absorption to Cyclization: Structure and Solvent Effects in Donor-Acceptor Stenhouse Adducts

    ChemPhotoChem, Vol. 3, Núm. 9, pp. 866-873

  3. Molecular simulations with in-deMon2k QM/MM, a tutorial-review

    Molecules, Vol. 24, Núm. 9

  4. The role of solvation models on the computed absorption and emission spectra: The case of fireflies oxyluciferin

    Physical Chemistry Chemical Physics, Vol. 21, Núm. 8, pp. 4613-4623

  5. Ultrafast dynamics in polycyclic aromatic hydrocarbons: The key case of conical intersections at higher excited states and their role in the photophysics of phenanthrene monomer

    Physical Chemistry Chemical Physics, Vol. 21, Núm. 31, pp. 16981-16988