Luis Manuel Frutos
YOU?
Author Swipe
View article: Computational Model to Predict Reactivity under Ball-Milling Conditions
Computational Model to Predict Reactivity under Ball-Milling Conditions Open
A computational model to estimate the mechanical work of activation for a chemical reaction under ball-milling conditions is developed. The model uses a simple force scheme based on isotropic compression ("wall-type forces") to mimic the e…
View article: 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
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 Open
The retinal Schiff base is a chromophore of significant biological relevance, as it is responsible for capturing sunlight in rhodopsins, which are photoactive proteins found in various living organisms. Additionally, this chromophore is su…
View article: A Phenomenological Perturbation-like Approach for Prediction of Molecular Properties in Large Libraries of Polysubstituted Derivatives: Application to Molecular Solar Thermal Systems
A Phenomenological Perturbation-like Approach for Prediction of Molecular Properties in Large Libraries of Polysubstituted Derivatives: Application to Molecular Solar Thermal Systems Open
The prediction of a specific chemical property across a vast library of derivatives represents a formidable challenge. Conventional computational methodologies typically rely on brute-force calculations involving the computation of the pro…
View article: A predictive screening tool to evaluate the efficiency of Z/E photoisomerizable molecular switches
A predictive screening tool to evaluate the efficiency of Z/E photoisomerizable molecular switches Open
The evaluation of the Z/E photoisomerization efficiency is an essential task to design photoactive molecular devices. Nevertheless, this photoreactivity can be correctly described only by applying extensive and expensive computational meth…
View article: Modulating Efficiency and Color of Thermally Activated Delayed Fluorescence by Rationalizing the Substitution Effect
Modulating Efficiency and Color of Thermally Activated Delayed Fluorescence by Rationalizing the Substitution Effect Open
Thermally activated delayed fluorescence (TADF) constitutes the process by which third-generation organic light-emitting diodes (OLEDs) are being designed and produced. Despite several years of trial-and-error attempts, mainly driven by ch…
View article: A Predictive Screening Tool to Evaluate the Efficiency of Z/E Photoisomerizable Molecular Switches
A Predictive Screening Tool to Evaluate the Efficiency of Z/E Photoisomerizable Molecular Switches Open
The evaluation of the Z/E photoisomerization efficiency is an essential task to design novel photoactive molecular devices based on this type of photoreactivity. In this study, a predictive tool to screen the photoinduced Z/E isomerization…
View article: An Algorithm Predicting the Optimal Mechanical Response of Electronic Energy Difference
An Algorithm Predicting the Optimal Mechanical Response of Electronic Energy Difference Open
The use of mechanical forces at the molecular level has been shown to be an interesting tool for modulating different chemical and physical molecular properties. The so-called covalent mechanochemistry deals with the application of precise…
View article: Mechanical Activation of Forbidden Photoreactivity in Oxa-di-π-methane Rearrangement
Mechanical Activation of Forbidden Photoreactivity in Oxa-di-π-methane Rearrangement Open
In this work, we demonstrate that the forbidden oxirane-type photoproduct (the cyclopropyl ketone photoproduct is the allowed one) of the oxa-di-π-methane photorearrangement can be obtained by mechanochemical control of the photoreactions.…
View article: Design of Improved Molecular Solar‐Thermal Systems by Mechanochemistry: The Case of Azobenzene
Design of Improved Molecular Solar‐Thermal Systems by Mechanochemistry: The Case of Azobenzene Open
Molecular solar‐thermal systems (MOST) have emerged in these last years as a novel concept to store solar light. They rely on two state molecular switches that can absorb a photon to convert the initial state A to a higher‐in‐energy state …
View article: Thermal and Mechanochemical Tuning of the Porphyrin Singlet-Triplet Gap for Selective Energy Transfer Processes: A Molecular Dynamics Approach
Thermal and Mechanochemical Tuning of the Porphyrin Singlet-Triplet Gap for Selective Energy Transfer Processes: A Molecular Dynamics Approach Open
Molecular dynamics simulations provide fundamental knowledge on the reaction mechanism of a given simulated molecular process. Nevertheless, other methodologies based on the "static" exploration of potential energy surfaces are usually emp…
View article: OpenMolcas: From Source Code to Insight
OpenMolcas: From Source Code to Insight Open
In this Article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the com…
View article: OpenMolcas: From Source Code to Insight
OpenMolcas: From Source Code to Insight Open
In this article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the com…
View article: OpenMolcas: From Source Code to Insight
OpenMolcas: From Source Code to Insight Open
In this article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the com…
View article: OpenMolcas: From Source Code to Insight
OpenMolcas: From Source Code to Insight Open
In this article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the com…
View article: How Do Methyl Groups Enhance the Triplet Chemiexcitation Yield of Dioxetane?
How Do Methyl Groups Enhance the Triplet Chemiexcitation Yield of Dioxetane? Open
Chemiluminescence is the emission of light as a result of a nonadiabatic chemical reaction. The present work is concerned with understanding the yield of chemiluminescence, in particular how it dramatically increases upon methylation of 1,…
View article: CCDC 1526609: Experimental Crystal Structure Determination
CCDC 1526609: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1495421: Experimental Crystal Structure Determination
CCDC 1495421: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1457876: Experimental Crystal Structure Determination
CCDC 1457876: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1457874: Experimental Crystal Structure Determination
CCDC 1457874: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1457875: Experimental Crystal Structure Determination
CCDC 1457875: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Probing the Photodynamics of Rhodopsins with Reduced Retinal Chromophores
Probing the Photodynamics of Rhodopsins with Reduced Retinal Chromophores Open
While the light-induced population dynamics of different photoresponsive proteins has been investigated spectroscopically, systematic computational studies have not yet been possible due to the phenomenally high cost of suitable high level…
View article: <scp>Molcas</scp> 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
<span>Molcas</span> 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table Open
In this report, we summarize and describe the recent unique updates and additions to the M olcas quantum chemistry program suite as contained in release version 8. These updates include natural and spin orbitals for studies of magnetic pro…
View article: Directionality of Double-Bond Photoisomerization Dynamics Induced by a Single Stereogenic Center
Directionality of Double-Bond Photoisomerization Dynamics Induced by a Single Stereogenic Center Open
In light-driven single-molecule rotary motors, the photoisomerization of a double bond converts light energy into the rotation of a moiety (the rotor) with respect to another (the stator). However, at the level of a molecular population, a…
View article: CCDC 922962: Experimental Crystal Structure Determination
CCDC 922962: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …