Coherent properties and Rabi oscillations in two-level donor systems

Coherent properties and Rabi oscillations in two-level donor systems, under terahertz excitation, are theoretically investigated. Here we are concerned with donor states in bulk GaAs and GaAs-(Ga,Al)As quantum dots. We study confinement effects, in the presence of an applied magnetic field, on the electronic and on-center donor states in GaAs- (Ga,Al)As dots, as compared to the situation in bulk GaAs, and estimate some of the associated decay rate parameters. Using the optical Bloch equations with damping, we study the time evolution of the Is and 2p(+) states in the presence of an applied magnetic field and of a terahertz laser. We also discuss the role played by the distinct dephasing rates on the photocurrent and calculate the electric dipole transition moment. Results indicate that the Rabi oscillations are more robust as the total dephasing rate diminishes, corresponding to a favorable coherence time.

Cellulose pyrolysis and quantum chemistry

Cellulose is the major constituent of most plants of interest as renewable sources of energy and is the most extensively studied form of biomass or biomass constituent. Predicting the mass loss and product yields when cellulose is subjected to increased temperature represents a fundamental problem in the thermal release of biomass energy. Unfortunately, at this time, there is no internally consistent model of cellulose pyrolysis that can organize the varied experimental data now available or provide a guide for additional experiments. Here, we present a model of direct cellulose pyrolysis using a multistage decay scheme that we first presented in the IJQC in 1984. This decay scheme can, with the help of an inverse method of assigning reaction rates, provide a reasonable account of the direct fast pyrolysis yield measurements. The model is suggestive of dissociation states of d-glucose (C6H10O5,), the fundamental cellulose monomer. The model raises the question as to whether quantum chemistry could now provide the dissociation energies for the principal breakup modes of glucose into C-1, C-2, C-3, C-4, and C-5 compounds. These calculations would help in achieving a more fundamental description of volatile generation from cellulose pyrolysis and could serve as a guide for treating hemicellulose and lignin, the other major biomass constituents. Such advances could lead to the development of a predictive science of biomass pyrolysis that would facilitate the design of liquifiers and gasifiers based upon renewable feedstocks. (C) 1998 John Wiley & Sons, Inc.

Two-dimensional position-dependent massive particles in the presence of magnetic fields

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Dynamics of meso and thermo citrate synthases with implicit solvation

The dynamics of hydration of meso and thermo citrate synthases has been investigated using the EEF1 methodology implemented with the CHARNM program. The native enzymes are composed of two identical subunits, each divided into a small and large domain. The dynamics behavior of both enzymes at 30 degrees C and 60 degrees C has been compared. The results of simulations show that during the hydration process, each subunit follows a different pathway of hydration, in spite of the identical sequence. The hydrated structures were compared with the crystalline structure, and the root mean square deviation (RMSD) of each residue along the trajectory was calculated. The regions with larger and smaller mobility were identified. In particular, helices belonging to the small domain are more mobile than those of the large domain. In contrast, the residues that constitute the active site show a much lower displacement compared with the crystalline structure. Hydration free energy calculations point out that Thermoplasma acidophilum citrate synthase (TCS) is more stable than chicken citrate synthase (CCS), at high temperatures. Such result has been ascribed to the higher number of superficial charges in the thermophilic homologue, which stabilizes the enzyme, while the mesophilic homologue denatures. These results are in accord with the experimental found that TCS keeps activity at temperatures farther apart from the catalysis regular temperature than the CCS. (c) 2005 Wiley Periodicals, Inc.

Dynamics of 5S rDNA in the tilapia (Oreochromis niloticus) genome: repeat units, inverted sequences, pseudogenes and chromosome loci

In higher eukaryotes, the 5S ribosomal DNA (5S rDNA) is organized in tandem arrays with repeat units composed of a coding region and a non-transcribed spacer sequence (NTS). These tandem arrays can be found on either one or more chromosome pairs. 5S rDNA copies from the tilapia fish. Oreochromis niloticus, were cloned and the nucleotide sequences of the coding region and of the non-transcribed spacer were deter-mined. Moreover, the genomic organization of the 5S rDNA tandem repeats was investigated by fluorescence in situ hybridization (FISH) and Southern blot hybridization. Two 5S rDNA classes, one consisting of 1.4-kb repeats and another one with 0.5-kb repeats were identified and designated 5S rDNA type I and type II, respectively, An inverted 5S rRNA gene and a 5S rRNA putative pseudogene were also identified inside the tandem repeats of 5S rDNA type I. FISH permitted the visualization of the 5S rRNA genes at three chromosome loci, one of them consisting of arrays of the 5S rDNA type I, and the two others corresponding to arrays of the 5S rDNA type II. The two classes of the 5S rDNA. The presence of pseudogenes, and the inverted genes observed in the O. niloticus genome might be a consequence of the intense dynamics of the evolution of these tandem repeat elements. Copyright (C) 2002 S. Karger AG, Basel.

Computer-aided design of a novel ligand for retinoic acid receptor in cancer chemotherapy

The isotypes of RAR and RXR are retinoic acid and retinoid X acid receptors, respectively, whose ligand-binding domain contains the ligand-dependent activation function, with distinct pharmacological targets for retinoids, involved in the treatment of various cancers and skin diseases. Due to the major challenge which cancer treatment and cure still imposes after many decades to the international scientific community, there is actually considerable interest in new ligands with increased bioactivity. We have focused on the retinoid acid receptor, which is considered an interesting target for drug design. In this work, we carried out density functional geometry optimizations, and different docking procedures. We performed screening in a large database (hundreds of thousands of molecules which we optimized at the AM1 level) yielding a set of potential bioactive ligands. A new ligand was selected and optimized at the B3LYP/6-31G* level. A flexible docking program was used to investigate the interactions between the receptor and the new ligand. The result of this work is compared with several crystallographic ligands of RAR. Our theoretically more bioactive new-ligand indicates stronger and more hydrogen bonds as well as hydrophobic interactions with the receptor. (c) 2005 Wiley Periodicals, Inc.

Theoretical study of omeprazole behavior: Racemization barrier and decomposition reaction

omeprazole is a substituted benzimidazole which suppresses gastric-acid secretion by means of H+, K+-ATPase inhibition. It is an optically active drug with the sulfur of the sulfoxide being the chiral center. This pro-drug can be easily converted into its respective sulfenamide at low pH. In this work, omeprazole has been studied in relation to racemization barrier and decomposition reaction. Quantum chemistry coupled to PCA chemometric method were used to find all minimum energy structures. Conformational analysis and calculation of racemization barriers were carried out by PM3 semiempirical method (Gaussian 98). The average racemization energy barrier for all minimum energy structures (43.56 kcal mol(-1)) can be related to the velocity constant in Eyring's equation. The enormous half-life time at 100 degrees C (9.04 x 10(4) years) indicates that the process cannot be observed in human time scale. on the other hand, the difference of free energy change (Delta(Delta G) = -266.78 kcal mol(-1)) for the decomposition reaction shows that the process is favorable to the sulfenamide formation. The highly negative Delta(Delta G) obtained for the decomposition reaction shows that this process is extremely exothermic. This result explains why omeprazole decomposes and does not racemize. (C) 2008 Wiley Periodicals, Inc.

Co-stressors chilling and high light increase photooxidative stress in diuron-treated red alga Kappaphycus alvarezii but with lower involvement of H2O2

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Semiclassical approach to black hole absorption of electromagnetic radiation emitted by a rotating charge

We consider an electric charge, minimally coupled to the Maxwell field, rotating around a Schwarzschild black hole. We investigate how much of the radiation emitted from the swirling charge is absorbed by the black hole and show that most of the photons escape to infinity. For this purpose we use the Gupta-Bleuler quantization of the electromagnetic field in the modified Feynman gauge developed in the context of quantum field theory in Schwarzschild spacetime. We obtain that the two photon polarizations contribute quite differently to the emitted power. In addition, we discuss the accurateness of the results obtained in a full general relativistic approach in comparison with the ones obtained when the electric charge is assumed to be orbiting a massive object due to a Newtonian force.

Quantum state density and critical temperature in M-theory

We discuss the asymptotic properties of quantum states density for fundamental p-branes which can yield a microscopic interpretation of the thermodynamic quantities in M-theory. The matching of the BPS part of spectrum for superstring and supermembrane gives the possibility of getting membrane's results via string calculations. In the weak coupling limit of M-theory, the critical behavior coincides with the first-order phase transition in the standard string theory at temperature less than the Hagedorn's temperature T-H. The critical temperature at large coupling constant is computed by considering M-theory on manifold with topology R-9 circle times T-2. Alternatively we argue that any finite temperature can be introduced in the framework of membrane thermodynamics.

Vibrational-rotational analysis of the Hulthen potential using hydrogenic eigenfunction bases

Hulthen's potential admits analytical solutions for its energy eigenvalues and eigenfunctions corresponding to zero orbital angular momentum stales, but its non zero angular momentum states are not equally known. This work presents a vibrational-rotational analy sis of Hulthen's potential using hydrogenic eigenfunction bases, which may be of interest and useful to students of quantum mechanics at different stages.

Extended Cahill-Glauber formalism for finite-dimensional spaces. II. Applications in quantum tomography and quantum teleportation

By means of a mod(N)-invariant operator basis, s-parametrized phase-space functions associated with bounded operators in a finite-dimensional Hilbert space are introduced in the context of the extended Cahill-Glauber formalism, and their properties are discussed in details. The discrete Glauber-Sudarshan, Wigner, and Husimi functions emerge from this formalism as specific cases of s-parametrized phase-space functions where, in particular, a hierarchical process among them is promptly established. In addition, a phase-space description of quantum tomography and quantum teleportation is presented and new results are obtained.

Variational Formulation for Quaternionic Quantum Mechanics

A quaternionic version of Quantum Mechanics is constructed using the Schwinger's formulation based on measurements and a Variational Principle. Commutation relations and evolution equations are provided, and the results are compared with other formulations.

Extension of the Nambu-Jona-Lasinio model predictions at high densities and temperatures using an implicit regularization scheme

Traditional cutoff regularization schemes of the Nambu-Jona-Lasinio model limit the applicability of the model to energy-momentum scales much below the value of the regularizing cutoff. In particular, the model cannot be used to study quark matter with Fermi momenta larger than the cutoff. In the present work, an extension of the model to high temperatures and densities recently proposed by Casalbuoni, Gatto, Nardulli, and Ruggieri is used in connection with an implicit regularization scheme. This is done by making use of scaling relations of the divergent one-loop integrals that relate these integrals at different energy-momentum scales. Fixing the pion decay constant at the chiral symmetry breaking scale in the vacuum, the scaling relations predict a running coupling constant that decreases as the regularization scale increases, implementing in a schematic way the property of asymptotic freedom of quantum chromodynamics. If the regularization scale is allowed to increase with density and temperature, the coupling will decrease with density and temperature, extending in this way the applicability of the model to high densities and temperatures. These results are obtained without specifying an explicit regularization. As an illustration of the formalism, numerical results are obtained for the finite density and finite temperature quark condensate and applied to the problem of color superconductivity at high quark densities and finite temperature.

Sudden death of entanglement and teleportation fidelity loss via the Unruh effect

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)