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Frutos Gaite, Luis Manuel

Química Analítica,Quím.Física e Ing.Quím / Universidad de Alcalá

Actividades

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

  • Peinado, A.
  • Jodra, A.
  • Cebrián, C.
  • Frutos, L.M.

Journal of Chemical Theory and Computation (p. 3374-3381) - 8/04/2025

Editor: American Chemical Society

10.1021/acs.jctc.4c01483 Ver en origen

  • ISSN/ISBN 1549-9626

Mechanical Modulation of S0-S1 and S0-T1 Energy Gaps of 11-cis and All-trans Retinal Schiff Bases

  • Jodra, A.
  • Frutos, L.M.

Journal of Physical Chemistry B (p. 1499-1505) - 6/02/2025

Editor: American Chemical Society

10.1021/acs.jpcb.4c06631 Ver en origen

  • ISSN/ISBN 1520-5207

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

  • Garcia-Iriepa, C.
  • Frutos, L.M.
  • Marazzi, M.

Communications Physics - 1/12/2024

Editor: Nature Research

10.1038/s42005-024-01821-4 Ver en origen

  • ISSN/ISBN 2399-3650

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

  • Jodra, A.
  • Marazzi, M.
  • Frutos, L.M.
  • García-Iriepa, C.

Journal of Chemical Theory and Computation (p. 4239-4253) - 28/05/2024

Editor: American Chemical Society

10.1021/acs.jctc.4c00009 Ver en origen

  • ISSN/ISBN 1549-9626

An Algorithm Predicting the Optimal Mechanical Response of Electronic Energy Difference

  • Jodra, A.
  • García-Iriepa, C.
  • Frutos, L.M.

Journal of Chemical Theory and Computation (p. 6392-6401) - 26/09/2023

Editor: American Chemical Society

10.1021/acs.jctc.3c00490 Ver en origen

  • ISSN/ISBN 1549-9626

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

  • Jodra, A.
  • García-Iriepa, C.
  • Frutos, L.M.

Journal of Organic Chemistry (p. 12586-12595) - 7/10/2022

Editor: American Chemical Society

10.1021/acs.joc.2c00720 Ver en origen

  • ISSN/ISBN 1520-6904

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

  • Nucci, M.
  • Núñez, A.
  • Frutos, L.M.
  • Marazzi, M.

Advanced Sustainable Systems - 1/07/2022

Editor: John Wiley and Sons Inc

10.1002/adsu.202200097 Ver en origen

  • ISSN/ISBN 2366-7486

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

  • Zapata, F.
  • Nucci, M.
  • Castaño, O.
  • Marazzi, M.
  • Frutos, L.M.

Journal of Chemical Theory and Computation (p. 5429-5439) - 14/09/2021

Editor: American Chemical Society

10.1021/acs.jctc.1c00291 Ver en origen

  • ISSN/ISBN 1549-9626

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

  • Fernández-González, M.Á.
  • Frutos, L.M.

Journal of Chemical Physics - 14/06/2021

Editor: American Institute of Physics Inc.

10.1063/5.0052836 Ver en origen

  • ISSN/ISBN 1089-7690

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

  • Dudev, T.
  • Frutos, L.M.
  • Castaño, O.

Metallomics (p. 363-370) - 1/03/2020

Editor: Royal Society of Chemistry

10.1039/c9mt00283a Ver en origen

  • ISSN/ISBN 1756-591X

Este/a investigador/a no tiene libros.

Introduction to molecular photophysics

  • Jodra, A.
  • Frutos, L.M.
  • García-Iriepa, C.
  • Marazzi, M.

Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches (p. 3-49) - 1/01/2023

Editor: Elsevier

10.1016/b978-0-323-91738-4.00017-8 Ver en origen

  • ISSN/ISBN 9780323972222

Mechano-photochemistry

  • Nucci, M.
  • Jodra, A.
  • Frutos, L.M.

Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches (p. 447-471) - 1/01/2023

Editor: Elsevier

10.1016/b978-0-323-91738-4.00018-x Ver en origen

  • ISSN/ISBN 9780323972222

Efecto de la radiación ultravioleta sobre proteínas: un estudio computacional

  • M. Marazzi
  • U. Sancho
  • Obis Dionisio Castaño González
  • Luis Manuel Frutos Gaite

Terceras Jornadas de Jóvenes Investigadores de la Universidad de Alcalá (p. 319-328) - 2011

Editor: Editorial Universidad de Alcalá

  • ISSN/ISBN 978-84-8138-925-8

First principles study of photostability within hydrogen-bonded amino acids

  • Marazzi, M.
  • Sancho, U.
  • Castaño, O.
  • Frutos, L.M.

Physical Chemistry Chemical Physics (p. 7805-7811) - 7/05/2011

10.1039/c0cp02554b Ver en origen

  • ISSN/ISBN 1463-9076

The role of intersection space segments in photochemical reactions

  • Castaño, O.
  • Sancho, U.
  • Garavelli, M.
  • Olivucci, M.
  • Frutos, L.M.

AIP Conference Proceedings (p. 594-597) - 2007

10.1063/1.2836151 Ver en origen

  • ISSN/ISBN 0094-243X

New computational approaches in the study of nonvertical triplet energy transfer

  • Frutos, L.M.
  • Acuña, A.U.
  • Castaño, O.

AIP Conference Proceedings (p. 623-626) - 2007

10.1063/1.2836160 Ver en origen

  • ISSN/ISBN 0094-243X

Este/a investigador/a no tiene documentos de trabajo.

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Este/a investigador/a no tiene proyectos de investigación.

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Última actualización de los datos: 9/11/25 14:44