415 citations · 467 across the 9 of their papers we have counts for
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Optical properties and exciton transfer between N-heterocyclic carbene iridium (III) complexes for blue light-emitting diode applications from first principles
Irina V. Lebedeva, Joaquim Jornet-Somoza
N-heterocyclic carbene (NHC) iridium (III) complexes are considered as promising candidates for blue emitters in organic light-emitting diodes. They can play the roles of the emitt…
A basic electro-topological descriptor for the prediction of organic molecule geometries by simple machine learning
Carlos Manuel de Armas-Morejón, Ask Hjorth Larsen, Luis A. Montero-Cabrera +2
This paper proposes a machine learning (ML) method to predict stable molecular geometries from their chemical composition. The method is useful for generating molecular conformatio…
Electronic Descriptors for Supervised Spectroscopic Predictions
Carlos Manuel de Armas-Morejón, Luis A. Montero-Cabrera, Angel Rubio +1
Spectroscopic properties of molecules holds great importance for the description of the molecular response under the effect of an UV/Vis electromagnetic radiation. Computationally…
Real-Time Propagation TDDFT and Density Analysis for Exciton Couplings Calculations in Large Systems
Joaquim Jornet-Somoza, Irina Lebedeva
Photo-active systems are characterized by their capacity of absorbing light energy and transforming it. Usually, more than one chromophore is involved in the light absorption and e…