Publications by authors named "Renato Olarte Hernandez"
The Doktorov's quantum algorithm has been enacted in combination with time-dependent density functional theory (TD-DFT) to simulate the vibronic structure of the UV/visible absorption spectra of the phenol and phenolate molecules. On the one hand, DFT and TD-DFT are employed with classical algorithms to calculate the ground and excited-state electronic structures as well as their vibrational frequencies and normal modes, whereas, on the other hand, quantum algorithms are employed for evaluating the vibrational transition intensities. In comparison to a previous study, , 128, 4369-4377, which demonstrated Doktorov's quantum algorithm as a proof of concept to predict the vibronic structure of ionization spectra, it is applied here to medium-size molecules with more than 30 vibrational normal modes, without accounting for Duschinsky rotations due to software limitations.
View Article and Find Full Text PDFIn this work, a direct quantum implementation of the Doktorov formulas for calculating the vibronic spectrum of molecules under the harmonic approximation is presented. It is applied to the three-atom molecules HO, SO, ClO, HS, and ZnOH. The method solves the classically hard problem of estimating the Franck-Condon (FC) factors by using the Duschinsky matrices as the only input via the Doktorov quantum circuit.
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- Electronic micro and nano-devices face challenges in monitoring neuronal activity due to poor acceptance and high immune response of neural cells to current inorganic materials, resulting in device failure and limited lifetime.
- Graphene and carbon-based materials show promise for improving neuron adhesion and regeneration, potentially enhancing the biocompatibility of intracortical probes through the use of flexible substrates and advanced electronic devices like graphene field effect transistors (G-FET).
- To protect graphene during implantation and prolong its functionality, researchers investigated biocompatible coatings made from hyaluronic acid (HA) that can be applied without compromising the performance of the devices, while also allowing for monitoring of the coating's effectiveness through charge measurement in G-FET arrays.