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Red haloBODIPYs as theragnostic agents: The role of the substitution at meso position
(Elsevier, 2022-01-30)
Three different molecular designs based on BODIPY dye have been proposed as photosensitizers (PSs) for photodynamic therapy (PDT) by the inclusion of halogen atoms (Iodine) at 2,6-positions and with extended conjugation ...
The Role of Non-Covalent Interactions on Cluster Formation: Pentamer, Hexamers and Heptamer of Difluoromethane
(Wiley, 2021-07-26)
The role of non-covalent interactions (NCIs) has broadened with the inclusion of new types of interactions and a plethora of weak donor/acceptor partners. This work illustrates the potential of chirped-pulse Fourier transform ...
Towards Quantum Control with Advanced Quantum Computing: A Perspective
(MDPI, 2022-11-29)
We propose the combination of digital quantum simulation and variational quantum algorithms as an alternative approach to numerical methods for solving quantum control problems. As a hybrid quantum–classical framework, ...
Combined DFT and MD Simulation Protocol to Characterize Self-Healing Properties in Disulfide-Containing Materials: Polyurethanes and Polymethacrylates as Case Studies
(Frontiers Media, 2022)
[EN] The introduction of dynamic bonds in polymeric materials facilitates the emergence of new functionalities, such as self-healing capacity. Understanding the role of the molecular structure in the efficiency of the ...
Analysis of the influence of microencapsulated phase change materials on the behavior of a new generation of thermo-regulating shape memory polyurethane fibers
(Elsevier, 2022-12)
The present work is a first approach in order to achieve thermo-sensitive and waterproof polyurethane fibers useful in the textile industry. For this, two polyurethane formulations with glass transition temperatures (Tg) ...
Implementable hybrid quantum ant colony optimization algorithm
(Springer, 2022-12)
We propose a new hybrid quantum algorithm based on the classical Ant Colony Optimization algorithm to produce approximate solutions for NP-hard problems, in particular optimization problems. First, we discuss some previously ...
Detection of molecular transitions with nitrogen-vacancy centers and electron-spin labels
(Nature, 2022-11)
We present a protocol that detects molecular conformational changes with two nitroxide electron-spin labels and a nitrogen-vacancy (NV) center in diamond. More specifically, we demonstrate that the NV can detect energy ...
Digitized counterdiabatic quantum optimization
(American Physical Society, 2022-11)
We propose digitized-counterdiabatic quantum optimization (DCQO) to achieve polynomial enhancement over adiabatic quantum optimization for the general Ising spin-glass model, which includes the whole class of combinatorial ...
Quantum neural networks with multi-qubit potentials
(Nature, 2023-06)
We propose quantum neural networks that include multi-qubit interactions in the neural potential leading to a reduction of the network depth without losing approximative power. We show that the presence of multi-qubit ...
Photosensitizer-Mesoporous Silica Nanoparticles Combination for Enhanced Photodynamic Therapy
(Wiley, 2023-05)
Mesoporous silica nanoparticles (MSNs) are widely known for their versatile applications. One of the most extended is as drug delivery systems for the treatment of cancer and other diseases. This review compiles the most ...