List of works - Luis Manuel Frutos

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

scientific article published on 15 February 2016

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

scientific article published in September 2005

A theory of nonvertical triplet energy transfer in terms of accurate potential energy surfaces: the transfer reaction from pi,pi* triplet donors to 1,3,5,7-cyclooctatetraene

scientific article

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

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

scholarly article by Marta González-Maupoey et al published January 2007 in European Journal of Inorganic Chemistry

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

scientific article published on 01 September 2005

Chiral Hydrogen Bond Environment Providing Unidirectional Rotation in Photoactive Molecular Motors

scientific article published on 10 April 2013

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

scientific article published on 01 November 2005

Cyclooctatetraene computational photo- and thermal chemistry: a reactivity model for conjugated hydrocarbons

scientific article published in November 2002

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

article

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

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

scientific article published on 29 January 2015

E/Z Photochemical switches: syntheses, properties and applications

scholarly article in RSC Advances, vol. 3 no. 18, 2013

First principles study of photostability within hydrogen-bonded amino acids

scientific article published on 14 March 2011

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

scientific article published on 27 July 2017

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

scientific article published on 07 January 2020

Hydantoin-based molecular photoswitches

scientific article

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

scientific article published on 01 April 2005

Mechanical Forces Alter Conical Intersections Topology

Mechanochemical Tuning of Pyrene Absorption Spectrum Using Force Probes

scientific article published on 12 January 2017

Modeling, preparation, and characterization of a dipole moment switch driven by Z/E photoisomerization

scientific article published on July 2010

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

scientific article published on 20 June 2012

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

scientific article (publication date: 12 November 2015)

Molecular Switching by Electron Holes

Monocyclopentadienyl andansa-Monocyclopentadienylalkoxo Complexes of Titanium Containing the 2,2‘-Methylenebis(6-tert-butyl-4-methylphenoxo) Ligand. Synthesis, Characterization, and Polymerization Catalyst Behavior. Molecular Structure of Ti(η5-C5

scholarly article by Marta González-Maupoey et al published June 2003 in Organometallics

New Computational Approaches in the Study of Nonvertical Triplet Energy Transfer

Note on the theory of bifurcation of chemical reactions

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

scientific article published on 01 May 2008

On the mechanism of the photocyclization of azadienes

OpenMolcas: From Source Code to Insight

scientific article published on 01 October 2019

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

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

scientific article published on 2 March 2017

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

scientific article published on 01 July 2000

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

scholarly article

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

scientific article published on 16 May 2007

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

Photoreactivity Control Mediated by Molecular Force Probes in Stilbene

scientific article published on 21 February 2019

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

scientific article published on 27 March 2012

Probing the Photodynamics of Rhodopsins with Reduced Retinal Chromophores

scientific article published on 7 December 2015

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

scholarly article by María Sudupe et al published 11 January 2010 in Organometallics

Relationship between the excited state relaxation paths of rhodopsin and isorhodopsin

scientific article

Role of bifurcation in the bond shifting of cyclooctatetraene

scientific article

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

scientific article published on 11 June 2014

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

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

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

scientific article published on 13 June 2017

The Role of Intersection Space Segments in Photochemical Reactions

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

scientific article published on 28 March 2007

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

scientific article published on February 22, 2011

The Valence Isomerization of Cyclooctatetraene to Semibullvalene

scientific article published on 01 June 2000

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

scholarly article by Luis Manuel Frutos et al published 24 November 2009 in Macromolecules

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

scientific article published on 05 August 2021

Thermodynamic, kinetic, and mechanistic study of oxygen atom transfer from mesityl nitrile oxide to phosphines and to a terminal metal phosphido complex

scientific article published on 29 August 2011

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

scientific article published on January 2014

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

scholarly article

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

scholarly article by Javier Sánchez-Nieves et al published April 2005 in Organometallics

Trapping unstable terminal M-O multiple bonds of monocyclopentadienyl niobium and tantalum complexes with Lewis acids.

scientific article

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

scientific article published on 01 April 2004

List of works by Luis Manuel Frutos

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

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

A theory of nonvertical triplet energy transfer in terms of accurate potential energy surfaces: the transfer reaction from pi,pi* triplet donors to 1,3,5,7-cyclooctatetraene

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

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

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

Chiral Hydrogen Bond Environment Providing Unidirectional Rotation in Photoactive Molecular Motors

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

Cyclooctatetraene computational photo- and thermal chemistry: a reactivity model for conjugated hydrocarbons

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

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

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

E/Z Photochemical switches: syntheses, properties and applications

First principles study of photostability within hydrogen-bonded amino acids

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

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

Hydantoin-based molecular photoswitches

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

Mechanical Forces Alter Conical Intersections Topology

Mechanochemical Tuning of Pyrene Absorption Spectrum Using Force Probes

Modeling, preparation, and characterization of a dipole moment switch driven by Z/E photoisomerization

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

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

Molecular Switching by Electron Holes

Monocyclopentadienyl andansa-Monocyclopentadienylalkoxo Complexes of Titanium Containing the 2,2‘-Methylenebis(6-tert-butyl-4-methylphenoxo) Ligand. Synthesis, Characterization, and Polymerization Catalyst Behavior. Molecular Structure of Ti(η5-C5

New Computational Approaches in the Study of Nonvertical Triplet Energy Transfer

Note on the theory of bifurcation of chemical reactions

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

On the mechanism of the photocyclization of azadienes

OpenMolcas: From Source Code to Insight

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

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

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

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

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

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

Photoreactivity Control Mediated by Molecular Force Probes in Stilbene

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

Probing the Photodynamics of Rhodopsins with Reduced Retinal Chromophores

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

Relationship between the excited state relaxation paths of rhodopsin and isorhodopsin

Role of bifurcation in the bond shifting of cyclooctatetraene

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

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

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

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

The Role of Intersection Space Segments in Photochemical Reactions

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

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

The Valence Isomerization of Cyclooctatetraene to Semibullvalene

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

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

Thermodynamic, kinetic, and mechanistic study of oxygen atom transfer from mesityl nitrile oxide to phosphines and to a terminal metal phosphido complex

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

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

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

Trapping unstable terminal M-O multiple bonds of monocyclopentadienyl niobium and tantalum complexes with Lewis acids.

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

Tuning molecular excitation energy with external forces

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