All Stories

  1. Computational Model to Predict Reactivity under Ball-Milling Conditions

    Article • Journal of Chemical Theory and Computation, July 2025, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

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

    Article • The Journal of Physical Chemistry B, January 2025, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

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

    Article • Journal of Chemical Theory and Computation, January 2025, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

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

    Article • Communications Physics, October 2024, Springer Science + Business Media

    Dr. Luis Manuel Frutos

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

    Article • Journal of Chemical Theory and Computation, May 2024, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

  6. A Predictive Screening Tool to Evaluate the Efficiency of Z/E Photoisomerizable Molecular Switches

    Article • May 2024, Springer Science + Business Media

    Dr. Luis Manuel Frutos

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

    Article • Journal of Chemical Theory and Computation, September 2023, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

  8. Introduction to molecular photophysics

    Article • January 2023, Elsevier

    Dr. Luis Manuel Frutos

  9. Mechano-photochemistry

    Article • January 2023, Elsevier

    Dr. Luis Manuel Frutos

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

    Article • The Journal of Organic Chemistry, September 2022, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

  11. Design of Improved Molecular Solar‐Thermal Systems by Mechanochemistry: The Case of Azobenzene

    Article • Advanced Sustainable Systems, May 2022, Wiley

    Dr. Luis Manuel Frutos

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

    Article • Journal of Chemical Theory and Computation, August 2021, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

  13. A theory for the substituent effect in chemistry

    Article • The Journal of Chemical Physics, June 2021, American Institute of Physics

    Dr. Luis Manuel Frutos

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

    Article • Metallomics, January 2020, Oxford University Press (OUP)

    Dr. Luis Manuel Frutos

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

    Article • ACS Sustainable Chemistry & Engineering, November 2019, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

  16. OpenMolcas: From Source Code to Insight

    Article • Journal of Chemical Theory and Computation, September 2019, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

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

    Article • ChemPhotoChem, May 2019, Wiley

    Dr. Luis Manuel Frutos

  18. Photoreactivity Control Mediated by Molecular Force Probes in Stilbene

    Article • The Journal of Physical Chemistry Letters, February 2019, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

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

    Article • Organic Letters, August 2018, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

  20. Molecular Switching by Electron Holes

    Article • Chem, July 2018, Elsevier

    Dr. Luis Manuel Frutos

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

    Article • The Journal of Physical Chemistry Letters, August 2017, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

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

    Article • Organic Letters, June 2017, American Chemical Society (ACS)

    Dr Diego Sampedro, Dr. Luis Manuel Frutos

  23. Optomechanical Control of Quantum Yield in Trans -Cis Ultrafast Photoisomerization of a Retinal Chromophore Model

    Article • Angewandte Chemie, March 2017, Wiley

    Dr Diego Sampedro, Dr. Luis Manuel Frutos

  24. Optomechanical Control of Quantum Yield in Trans -Cis Ultrafast Photoisomerization of a Retinal Chromophore Model

    Article • Angewandte Chemie, March 2017, Wiley

    Dr Diego Sampedro, Dr. Luis Manuel Frutos

  25. Mechanochemical Tuning of Pyrene Absorption Spectrum Using Force Probes

    Article • Journal of Chemical Theory and Computation, January 2017, American Chemical Society (ACS)

    Dr Diego Sampedro, Dr. Luis Manuel Frutos

  26. Study of Model Systems for Bilirubin and Bilin Chromophores: Determination and Modification of Thermal and Photochemical Properties

    Article • The Journal of Organic Chemistry, July 2016, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

  27. Probing the Photodynamics of Rhodopsins with Reduced Retinal Chromophores

    Article • Journal of Chemical Theory and Computation, January 2016, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

  28. A biomimetic molecular switch at work: coupling photoisomerization dynamics to peptide structural rearrangement

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Dr. Luis Manuel Frutos

  29. Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

    Article • Journal of Computational Chemistry, November 2015, Wiley

    Dr Javier Segarra-Martí, Dr. Luis Manuel Frutos

  30. Mechanical Forces Alter Conical Intersections Topology

    Article • Journal of Chemical Theory and Computation, July 2015, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

  31. Hydantoin-Based Molecular Photoswitches

    Article • The Journal of Organic Chemistry, April 2015, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

  32. Directionality of Double-Bond Photoisomerization Dynamics Induced by a Single Stereogenic Center

    Article • The Journal of Physical Chemistry Letters, January 2015, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

  33. Tuning molecular excitation energy with external forces

    Article • Computational and Theoretical Chemistry, July 2014, Elsevier

    Dr. Luis Manuel Frutos

  34. Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection

    Article • Journal of Chemical Theory and Computation, June 2014, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

  35. Definition and determination of the triplet-triplet energy transfer reaction coordinate

    Article • The Journal of Chemical Physics, January 2014, American Institute of Physics

    Dr. Luis Manuel Frutos

  36. Toward an Optomechanical Control of Photoswitches by Tuning Their Spectroscopical Properties: Structural and Dynamical Insights into Azobenzene

    Article • Journal of Chemical Theory and Computation, January 2014, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

  37. Chiral Hydrogen Bond Environment Providing Unidirectional Rotation in Photoactive Molecular Motors

    Article • The Journal of Physical Chemistry Letters, May 2013, American Chemical Society (ACS)

    Dr Diego Sampedro, Dr. Luis Manuel Frutos

  38. E/Z Photochemical switches: syntheses, properties and applications

    Article • RSC Advances, January 2013, Royal Society of Chemistry

    Dr Diego Sampedro, Dr. Luis Manuel Frutos

  39. Structural Substituent Effect in the Excitation Energy of a Chromophore: Quantitative Determination and Application to S-Nitrosothiols

    Article • Journal of Chemical Theory and Computation, August 2012, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

  40. Modulating Nitric Oxide Release by S-Nitrosothiol Photocleavage: Mechanism and Substituent Effects

    Article • The Journal of Physical Chemistry A, June 2012, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

  41. Photostability Mechanisms in Human γB-Crystallin: Role of the Tyrosine Corner Unveiled by Quantum Mechanics and Hybrid Quantum Mechanics/Molecular Mechanics Methodologies

    Article • Journal of Chemical Theory and Computation, March 2012, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

  42. Computational Photochemistry and Photobiology

    Article • March 2012, Taylor & Francis

    Dr. Luis Manuel Frutos

  43. On the mechanism of the photocyclization of azadienes

    Article • Tetrahedron, January 2012, Elsevier

    Dr Diego Sampedro, Dr. Luis Manuel Frutos

  44. Thermodynamic, Kinetic, and Mechanistic Study of Oxygen Atom Transfer from Mesityl Nitrile Oxide to Phosphines and to a Terminal Metal Phosphido Complex

    Article • Inorganic Chemistry, August 2011, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

  45. The Ultrafast Photoisomerizations of Rhodopsin and Bathorhodopsin Are Modulated by Bond Length Alternation and HOOP Driven Electronic Effects

    Article • Journal of the American Chemical Society, February 2011, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos, Dr Mikhail N Ryazantsev

  46. Unusual Approach to 3-Aryl-2-aminopyridines through a Radical Mechanism: Synthesis and Theoretical Rationale from Quantum Mechanical Calculations

    Article • The Journal of Organic Chemistry, January 2011, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

  47. First principles study of photostability within hydrogen-bonded amino acids

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Dr. Luis Manuel Frutos

  48. Trapping Unstable Terminal M−O Multiple Bonds of Monocyclopentadienyl Niobium and Tantalum Complexes with Lewis Acids

    Article • Inorganic Chemistry, October 2010, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

  49. Modeling, Preparation, and Characterization of a Dipole Moment Switch Driven byZ/EPhotoisomerization

    Article • Journal of the American Chemical Society, July 2010, American Chemical Society (ACS)

    Professor Loredana Latterini, Dr. Luis Manuel Frutos, Dr Mikhail N Ryazantsev

  50. Photoinduced Proton Transfer as a Possible Mechanism for Highly Efficient Excited-State Deactivation in Proteins

    Article • The Journal of Physical Chemistry Letters, December 2009, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

  51. Regioselective Synthesis of 1,2- and 1,3-Di(silylamido)cyclopentadienyl Zirconium Complexes

    Article • Organometallics, December 2009, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

  52. Theoretical Study on the Mechanism and Regioselectivity of the Macromolecular Substitution Reactions of [NPCl2]n with Bifunctional Nucleophiles by a Combination of Quantum Mechanical and Molecular Dynamics Calculations

    Article • Macromolecules, October 2009, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

  53. Photochemistry of hydrogen-bonded aromatic pairs: Quantum dynamical calculations for the pyrrole–pyridine complex

    Article • Proceedings of the National Academy of Sciences, September 2008, Proceedings of the National Academy of Sciences

    Dr. Luis Manuel Frutos

  54. Relationship between the Excited State Relaxation Paths of Rhodopsin and Isorhodopsin

    Article • Journal of the American Chemical Society, February 2008, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

  55. Olefin isomerisation versus hydrozirconation: a case of a stable β-hydrogen-containing Zr-alkyl derivative

    Article • Dalton Transactions, January 2008, Royal Society of Chemistry

    Dr. Luis Manuel Frutos

  56. Fluorescence Emission Anisotropy Coupled to an Electrochemical System:  Study of Exciton Dynamics in Conjugated Polymers

    Article • The Journal of Physical Chemistry C, November 2007, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

  57. Photoinduced Electron and Proton Transfer in the Hydrogen-Bonded Pyridine−Pyrrole System

    Article • The Journal of Physical Chemistry B, May 2007, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

  58. Tracking the excited-state time evolution of the visual pigment with multiconfigurational quantum chemistry

    Article • Proceedings of the National Academy of Sciences, May 2007, Proceedings of the National Academy of Sciences

    Dr. Luis Manuel Frutos

  59. The Role of the Intersection Space in the Photochemistry of Tricyclo[3.3.0.02,6]octa-3,7-diene

    Article • The Journal of Physical Chemistry A, March 2007, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

  60. New Computational Approaches in the Study of Nonvertical Triplet Energy Transfer

    Article • January 2007, American Institute of Physics

    Dr. Luis Manuel Frutos

  61. The Role of Intersection Space Segments in Photochemical Reactions

    Article • January 2007, American Institute of Physics

    Dr. Luis Manuel Frutos

  62. Alkylmono(cyclopentadienyl)titanium Complexes Containing the 2,2′‐Methylenebis(6‐ tert ‐butyl‐4‐methylphenoxido) Ligand – Studies on the Nature of the Catalytic Species Present in α‐Olefin Polymerisation Processes

    Article • European Journal of Inorganic Chemistry, December 2006, Wiley

    Dr. Luis Manuel Frutos

  63. Correlated MO Study of the Low-Barrier Intramolecular Motions in Donor−Acceptor Ethenes

    Article • The Journal of Physical Chemistry A, October 2005, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

  64. Carbon Dioxide Activation Assisted by a Bis(chlorodimethylsilyl)cyclopentadienyl Titanium Compound

    Article • Angewandte Chemie, September 2005, Wiley

    Dr. Luis Manuel Frutos

  65. A new algorithm for predicting triplet-triplet energy-transfer activated complex coordinate in terms of accurate potential-energy surfaces

    Article • The Journal of Chemical Physics, September 2005, American Institute of Physics

    Dr. Luis Manuel Frutos

  66. Intramolecular Triplet−Triplet Energy Transfer in Oxa- and Aza-di-π-methane Photosensitized Systems

    Article • The Journal of Physical Chemistry A, March 2005, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

  67. Trapping Unstable Terminal Ta−O Multiple Bonds of Monocyclopentadienyl Tantalum Complexes with a Lewis Acid

    Article • Organometallics, March 2005, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

  68. Triplet versus Singlet Photoreaction Mechanism in the Barrelene Di-π-methane Rearrangement

    Article • Organic Letters, March 2004, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

  69. A theory ofnonverticaltriplet energy transfer in terms of accurate potential energy surfaces: The transfer reaction from π,π* triplet donors to 1,3,5,7-cyclooctatetraene

    Article • The Journal of Chemical Physics, January 2004, American Institute of Physics

    Dr. Luis Manuel Frutos

  70. Theoretical Determination of the Singlet → Singlet and Singlet → Triplet Electronic Spectra, Lowest Ionization Potentials, and Electron Affinity of Cyclooctatetraene

    Article • The Journal of Physical Chemistry A, June 2003, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

  71. Monocyclopentadienyl and ansa-Monocyclopentadienylalkoxo Complexes of Titanium Containing the 2,2‘-Methylenebis(6-tert-butyl-4-methylphenoxo) Ligand. Synthesis, Characterization, and Polymerization Catalyst Behavior. Molecular Stru...

    Article • Organometallics, May 2003, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

  72. Cyclooctatetraene Computational Photo- and Thermal Chemistry:  A Reactivity Model for Conjugated Hydrocarbons

    Article • Journal of the American Chemical Society, October 2002, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

  73. Role of bifurcation in the bond shifting of cyclooctatetraene

    Article • Journal of Computational Chemistry, April 2002, Wiley

    Dr. Luis Manuel Frutos

  74. Note on the theory of bifurcation of chemical reactions

    Article • International Journal of Quantum Chemistry, October 2001, Wiley

    Dr. Luis Manuel Frutos

  75. Ab Initio Based Exploration of the Potential Energy Surface for the Double Proton Transfer in the First Excited Singlet Electronic State of the 7-Azaindole Dimer

    Article • The Journal of Physical Chemistry A, March 2001, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

  76. The Valence Isomerization of Cyclooctatetraene to Semibullvalene

    Article • Angewandte Chemie, June 2000, Wiley

    Dr. Luis Manuel Frutos

  77. Organic Thermochemistry at High ab Initio Levels. 3. A G3 Study of Cyclic Saturated and Unsaturated Hydrocarbons (Including Aromatics)

    Article • The Journal of Organic Chemistry, June 2000, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

  78. Organic Thermochemistry at High ab Initio Levels. 1. A G2(MP2) and G2 Study of Cyclic Saturated and Unsaturated Hydrocarbons (Including Aromatics)

    Article • The Journal of Organic Chemistry, December 1999, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

  79. Organic Thermochemistry at High ab Initio Levels. 2. Meeting the Challenge:  Standard Heats of Formation of Gaseous Norbornane, 2-Norbornene, 2,5-Norbornadiene, Cubane, and Adamantane at the G2 Level

    Article • The Journal of Organic Chemistry, December 1999, American Chemical Society (ACS)

    Dr. Luis Manuel Frutos

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

    Article • American Chemical Society (ACS)

    Dr. Luis Manuel Frutos