Publicacións (74) Publicacións de Luis Manuel Frutos Gaite

2024

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

    Communications Physics, Vol. 7, Núm. 1

  2. Modulating Efficiency and Color of Thermally Activated Delayed Fluorescence by Rationalizing the Substitution Effect

    Journal of Chemical Theory and Computation, Vol. 20, Núm. 10, pp. 4239-4253

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. Introduction to molecular photophysics

    Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches (Elsevier), pp. 3-49

  3. Mechano-photochemistry

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

2022

  1. Design of Improved Molecular Solar-Thermal Systems by Mechanochemistry: The Case of Azobenzene

    Advanced Sustainable Systems, Vol. 6, Núm. 7

  2. Mechanical Activation of Forbidden Photoreactivity in Oxa-di-π-methane Rearrangement

    Journal of Organic Chemistry, Vol. 87, Núm. 19, pp. 12586-12595

2021

  1. The concept of substituent-induced force in the rationale of substituent effect

    Journal of Chemical Physics, Vol. 154, Núm. 22

  2. 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. How mechanical forces can modulate the metal affinity and selectivity of metal binding sites in proteins

    Metallomics, Vol. 12, Núm. 3, pp. 363-370

2019

  1. Mechanochemical Improvement of Norbornadiene-Based Molecular Solar-Thermal Systems Performance

    ACS Sustainable Chemistry and Engineering, Vol. 7, Núm. 24, pp. 19496-19504

  2. OpenMolcas: From Source Code to Insight

    Journal of Chemical Theory and Computation, Vol. 15, Núm. 11, pp. 5925-5964

  3. Photoreactivity Control Mediated by Molecular Force Probes in Stilbene

    Journal of Physical Chemistry Letters, Vol. 10, Núm. 5, pp. 1063-1067

  4. Photosensitized Retinal Isomerization in Rhodopsin Mediated by a Triplet State

    ChemPhotoChem, Vol. 3, Núm. 9, pp. 925-932

2018

  1. C-H Functionalization of BN-Aromatics Promoted by Addition of Organolithium Compounds to the Boron Atom

    Organic Letters, Vol. 20, Núm. 16, pp. 4902-4906

  2. Molecular Switching by Electron Holes

    Chem

2017

  1. How Do Methyl Groups Enhance the Triplet Chemiexcitation Yield of Dioxetane?

    Journal of Physical Chemistry Letters, Vol. 8, Núm. 16, pp. 3790-3794

  2. Mechanochemical Tuning of Pyrene Absorption Spectrum Using Force Probes

    Journal of Chemical Theory and Computation, Vol. 13, Núm. 2, pp. 727-736

  3. Optomechanical Control of Quantum Yield in Trans–Cis Ultrafast Photoisomerization of a Retinal Chromophore Model

    Angewandte Chemie International, Vol. 56, Núm. 14, pp. 3842-3846

  4. Synthesis, Optical Properties, and Regioselective Functionalization of 4a-Aza-10a-boraphenanthrene

    Organic Letters, Vol. 19, Núm. 13, pp. 3458-3461