Photophysics of a single quantum emitter based on vanadium phthalocyanine molecules.

Single quantum emitters play a fundamental role in the development of quantum technologies such as quantum repeaters, and quantum information processing. Isolating individual molecules with stable optical emission is an essential step for these applications, especially for those molecules that present large coherence times at room temperature. Among them, vanadium-oxide phthalocyanine (VOPc) molecules stand out as promising candidates due to the large coherence times of their ground state electronic spin, which are on the order of microseconds when measured in the ensemble.

Band edges positions prediction of the of Ag nanocluster-decorated titania surfaces and their relationship to NO and NO interaction from first-principles calculations.

Metal nanoclusters deposited on oxides have been widely used in photocatalysis playing an important role in the design of model catalysts with applications in heterogeneous catalysis. In particular, we are interested in the potential activity of these cluster-supported systems for the removal of nitrogen oxides either by possible catalytic reduction and/or by their adsorption. In this work, using first-principles methods, we evaluate the main characteristics of Ag (n = 1-4) nanoclusters isolated and deposited on anatase TiO(101) and rutile TiO(110) surfaces.

A parametric temperature dependent potential for β-PbF: A numerical investigation by molecular dynamics.

This article presents the data on a parametric temperature dependent potential for β-PbF using molecular dynamics (MD) simulations in the rigid ion approach. The β-PbF is an important ionic conductor that exhibit a super ionic behavior at 711 K. The understanding of the temperature effect in its properties is crucial for possible applications in electrode for solid state batteries, Cherenkov detectors, and rare earth host for scintillation screen.

Novel photobioreactor design for the culture of Dunaliella tertiolecta - Impact of color in the growth of microalgae.

Microalgae are affected by the amount of light received. This parameter can be controlled by changing the light source and altering the reactor used for their growth. In this study, the effect of different colors of light was analyzed in the growth of Dunaliella tertiolecta, observing that blue lighting systems reached a biomass 10 times superior to the one generated by orange lightning systems.

Physical and chemical characterization of Pt(12-n)Cu(n) clusters via ab initio calculations.

The physical, structural, and chemical properties of bimetallic Pt(12-n)Cu(n) clusters, where n goes from 0 to 12, have been investigated within density functional theory. We find that the electronic and magnetic properties depend a lot on the atomic fraction of Cu atoms, mainly as the number of Cu atoms changes from even to odd. The chemical potential increases monotonically as a function of the Cu concentration, whereas other chemical properties such as electrophilicity depend on local changes and decreases monotonically, as well as the ionization potential.

Diversity driven unbiased search of minimum energy cluster configurations.

The determination of the spatial distributions that atoms adopt to form condensed matter is a problem of crucial importance, since most physical properties depend on the atomic arrangement. This is especially relevant for clusters, where periodicity is nonexistent. Several optimization procedures have been implemented to tackle this problem, with ever increasing success.

The structure and properties of small Pd clusters.

The zero-temperature minimal energy structure of small free-standing Pd clusters (14≤N≤21, where N is the number of atoms in the cluster), their characteristics and their magnetic configurations are investigated. Results obtained using five different phenomenological many-body potentials (implemented in combination with a genetic algorithm search) are refined by means of various density functional theory (DFT) techniques. The agreement and differences between the results obtained with our procedure, using these five potentials, are displayed in detail.

Alternative search strategy for minimal energy nanocluster structures: the case of rhodium, palladium, and silver.

An alternative strategy to find the minimal energy structure of nanoclusters is presented and implemented. We use it to determine the structure of metallic clusters. It consists in an unbiased search, with a global minimum algorithm: conformational space annealing.

[Clonal chromosomal anomalies in colorectal tumors].

Colorectal tumors constitute a reason of frequent consultation in gastroenterology services in the world. They constitute the second cause of mortality in the world and the fourth cause of mortality for cancer in Venezuela. It usually begins as a polyp that becomes malignant due to a mutation at the level of the genetic code that controls the growth and the repair of cells.