Luis Manuel Frutos

Universidad de Alcalá — Spain

Neuroscience · Life Sciences

27h-index5.0kcitations114works1.02yr avg
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Research Topics

Photoreceptor and optogenetics research(25), Photochemistry and Electron Transfer Studies(23), Crystallization and Solubility Studies(22), X-ray Diffraction in Crystallography(22), Spectroscopy and Quantum Chemical Studies(17)

Publications114 total

Theoretical design of novel selenium-substituted meso-aryl-BODIPYs as singlet-oxygen photosensitizers with biomedical applicability
2025
Computational Model to Predict Reactivity under Ball-Milling Conditions
Journal of Chemical Theory and Computation·2025· 2 citedOpen Access
Mechanical Modulation of S<sub>0</sub>–S<sub>1</sub> and S<sub>0</sub>–T<sub>1</sub> Energy Gaps of 11-<i>cis</i> and All-<i>trans</i> Retinal Schiff Bases
The Journal of Physical Chemistry B·2025Open Access
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·2025Open Access
A predictive screening tool to evaluate the efficiency of Z/E photoisomerizable molecular switches
Communications Physics·2024· 3 citedOpen Access
Modulating Efficiency and Color of Thermally Activated Delayed Fluorescence by Rationalizing the Substitution Effect
Journal of Chemical Theory and Computation·2024· 2 citedOpen Access
A Predictive Screening Tool to Evaluate the Efficiency of Z/E Photoisomerizable Molecular Switches
2024Open Access
An Algorithm Predicting the Optimal Mechanical Response of Electronic Energy Difference
Journal of Chemical Theory and Computation·2023· 4 citedOpen Access
Introduction to molecular photophysics
Elsevier eBooks·2023
Contributors
Elsevier eBooks·2023
Mechano-photochemistry
Elsevier eBooks·2023· 3 cited
Mechanical Activation of Forbidden Photoreactivity in Oxa-di-π-methane Rearrangement
The Journal of Organic Chemistry·2022· 5 citedOpen Access
Design of Improved Molecular Solar‐Thermal Systems by Mechanochemistry: The Case of Azobenzene
Advanced Sustainable Systems·2022· 11 citedOpen Access
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·2021· 9 citedOpen Access
The concept of substituent-induced force in the rationale of substituent effect
The Journal of Chemical Physics·2021· 9 cited
How mechanical forces can modulate the metal affinity and selectivity of metal binding sites in proteins
Metallomics·2019· 7 cited
Mechanochemical Improvement of Norbornadiene-Based Molecular Solar–Thermal Systems Performance
ACS Sustainable Chemistry & Engineering·2019· 21 cited
OpenMolcas: From Source Code to Insight
Journal of Chemical Theory and Computation·2019· 1.1k citedOpen Access
OpenMolcas: From Source Code to Insight
2019· 2 citedOpen Access
OpenMolcas: From Source Code to Insight
2019· 6 citedOpen Access
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Frequent Co-authors

Obis Castaño(22), Massimo Olivucci(12), Marco Marazzi(11), Alessio Valentini(10), Cristina García‐Iriepa(10), Diego Sampedro(10), Raúl Palmeiro(9), Felipe Zapata(8), Nicolas Ferré(7), Miguel Ángel Fernández-González(6), Ignacio Fdez. Galván(5), Roland Lindh(5), Daniel Rivero(5), Igor Schapiro(4), Rafael Notario(4), Roberto Gomperts(4), Pascual Royo(4), Manuela Merchán(3), Wolfgang Domcke(3), Jérémie Léonard(3)