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Frutos Gaite, Luis Manuel

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

Publications

Water Molecule(s) Inside the Selectivity Filter of Aquaporin 1: A DFT Study

  • Angelova,S.
  • Frutos,L.M.
  • Kircheva,N.
  • Zagranyarski,Y.
  • Castaño,O.D.
  • Dudev,T.

Molecules - 1/02/2026

Editor: Multidisciplinary Digital Publishing Institute (MDPI)

10.3390/molecules31030433 View at source

  • ISSN/ISBN 1420-3049

Computational Model to Predict Reactivity under Ball-Milling Conditions

  • De Armas,R.
  • Temprado,M.
  • Frutos,L.M.

Journal of Chemical Theory and Computation (p. 10353-10361) - 28/10/2025

Editor: American Chemical Society

10.1021/acs.jctc.5c00832 View at source

  • ISSN/ISBN 1549-9626

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 View at source

  • 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 View at source

  • 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 View at source

  • 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 View at source

  • 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 View at source

  • 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 View at source

  • 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 View at source

  • 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 View at source

  • ISSN/ISBN 1549-9626

This researcher has no books.

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 View at source

  • 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 View at source

  • 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 View at source

  • 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 View at source

  • 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 View at source

  • ISSN/ISBN 0094-243X

This researcher has no working papers.

This researcher has no technical reports.

This researcher has no research projects.

This researcher has no supervised thesis.

This researcher has no patents or software licenses.

Last data update: 3/11/26 10:08 AM