Alejandro Jodra
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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: 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: 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.…