Systematic study of the static electrical properties of the CO molecule: influence of the basis set size and correlation energy

The influence of the basis set size and the correlation energy in the static electrical properties of the CO molecule is assessed. In particular, we have studied both the nuclear relaxation and the vibrational contributions to the static molecular electrical properties, the vibrational Stark effect (VSE) and the vibrational intensity effect (VIE). From a mathematical point of view, when a static and uniform electric field is applied to a molecule, the energy of this system can be expressed in terms of a double power series with respect to the bond length and to the field strength. From the power series expansion of the potential energy, field-dependent expressions for the equilibrium geometry, for the potential energy and for the force constant are obtained. The nuclear relaxation and vibrational contributions to the molecular electrical properties are analyzed in terms of the derivatives of the electronic molecular properties. In general, the results presented show that accurate inclusion of the correlation energy and large basis sets are needed to calculate the molecular electrical properties and their derivatives with respect to either nuclear displacements or/and field strength. With respect to experimental data, the calculated power series coefficients are overestimated by the SCF, CISD, and QCISD methods. On the contrary, perturbation methods (MP2 and MP4) tend to underestimate them. In average and using the 6-311 + G(3df) basis set and for the CO molecule, the nuclear relaxation and the vibrational contributions to the molecular electrical properties amount to 11.7%, 3.3%, and 69.7% of the purely electronic μ, α, and β values, respectively

Efecto de los usos del suelo en la emisión de dióxido de carbono del suelo a la atmósfera en un agroecosistema semiárido del Valle del Ebro

Los cambios en los usos del suelo han contribuido de manera importante al incremento de gases de efecto invernadero en la atmósfera, especialmente de dióxido de carbono, aumentando sus emisiones desde 1970 en un 80%. Estos cambios causan la alteración de los suelos provocando un impacto sobre el ciclo del carbono, aumentando las tasas de descomposición de la fracción orgánica creando así un flujo de CO2 a la atmosfera. Entre las recomendaciones del Panel Intergubernamental de expertos sobre el Cambio Climático (IPCC, en inglés), y contemplado en el Protocolo de Kyoto, se encuentra el proceso de secuestro de carbono en suelos, que implica la eliminación del CO2 atmosférico por parte de las plantas y su almacenamiento como materia orgánica del suelo. Para poder favorecer dicho proceso, en un determinado tipo de ecosistema, es fundamental conocer cuáles son los factores que gobiernan la respiración del suelo y el impacto que tienen los diferentes usos en la emisión de CO2. En el presente trabajo se han estudiado 4 usos del suelo representativos del secano aragonés: un monocultivo de cebada en siembra directa (NT), un suelo abandonado labrado (AC), un suelo abandonado no alterado (AU) y un suelo forestal (FR) con el objetivo de conocer sus tasas de respiración, la influencia de diferentes parámetros edáficos en ellas, y proponer cambios en el uso del suelo que ayuden a mitigar estas emisiones. Además, se ha dedicado un apartado para conocer cómo influyen diferentes técnicas de fertilización nitrogenada (mineral y orgánica) en la respiración de un monocultivo de cebada en siembra directa. En cuanto a los usos, los resultados obtenidos tanto in situ como en laboratorio muestran una mayor respiración en AC, siendo los valores más bajos los de NT y FR. Una de las principales conclusiones es que la supresión del laboreo y del periodo de barbecho largo, así como la conversión de tierras abandonadas y marginales a cultivos y zonas forestales se presentan en este tipo de ecosistemas como prácticas de secuestro de carbono. En el estudio de aplicación de fertilizantes, no se observó ningún cambio en la respiración del suelo después de la aplicación de nitrógeno mineral. En cambio, el suelo fertilizado con purín sí que mostró picos de emisión durante las siguientes horas a la incorporación de éste, debido fundamentalmente a su alto contenido de carbono lábil.

Regenerating cortical connections in a dish: the entorhino-hippocampal organotypic slice co-culture as tool for pharmacological screening of molecules promoting axon regeneration

We present a method for using long-term organotypic slice co-cultures of the entorhino-hippocampal formation to analyze the axon-regenerative properties of a determined compound. The culture method is based on the membrane interphase method, which is easy to perform and is generally reproducible. The degree of axonal regeneration after treatment in lesioned cultures can be seen directly using green fluorescent protein (GFP) transgenic mice or by axon tracing and histological methods. Possible changes in cell morphology after pharmacological treatment can be determined easily by focal in vitro electroporation. The well-preserved cytoarchitectonics in the co-culture facilitate the analysis of identified cells or regenerating axons. The protocol takes up to a month.

The transcriptional co-activator PCAF regulates cdk2 activity.

Cyclin dependent kinases (cdks) regulate cell cycle progression and transcription. We report here that the transcriptional co-activator PCAF directly interacts with cdk2. This interaction is mainly produced during S and G2/M phases of the cell cycle. As a consequence of this association, PCAF inhibits the activity of cyclin/cdk2 complexes. This effect is specific for cdk2 because PCAF does not inhibit either cyclin D3/cdk6 or cyclin B/cdk1 activities. The inhibition is neither competitive with ATP, nor with the substrate histone H1 suggesting that somehow PCAF disturbs cyclin/cdk2 complexes. We also demonstrate that overexpression of PCAF in the cells inhibits cdk2 activity and arrests cell cycle progression at S and G2/M. This blockade is dependent on cdk2 because it is rescued by the simultaneous overexpression of this kinase. Moreover, we also observed that PCAF acetylates cdk2 at lysine 33. As this lysine is essential for the interaction with ATP, acetylation of this residue inhibits cdk2 activity. Thus, we report here that PCAF inhibits cyclin/cdk2 activity by two different mechanisms: (i) by somehow affecting cyclin/cdk2 interaction and (ii) by acetylating K33 at the catalytic pocket of cdk2. These findings identify a previously unknown mechanism that regulates cdk2 activity.

Nanosized Nb-TiO2 gas sensors derived from alkoxides hydrolization

Nanocrystalline TiO2 modified with Nb has been produced through the sol-gel technique. Nanopowders have been obtained by means of the hydrolysis of pure alkoxides with deionized water and peptization of the resulting hydrolysate with diluted acid nitric at 100 C. The addition of Nb stabilizes the anatase phase to higher temperatures. XRD spectra of the undoped and the Nb-doped samples show that the undoped sample has been almost totally converted to rutile at 600 C, meanwhile the doped samples present still a low percentage of rutile phase. Nanocrystalline powders stabilized at 600 C with grain sizes of about 17 nm have successfully been synthesized by the addition of Nb with a concentration of 2% at., which appears to be an adequate additive concentration to improve the gas sensor performances, such as it is suggested by the catalytic conversion efficiency experiments performed from FTIR measurements. FTIR absorbance spectra show that catalytic conversion of CO occurs at lower temperatures when niobium is introduced. The electrical response of the films to different concentrations of CO and ethanol has been monitored in dry and wet environments in order to test the influence of humidity in the sensor response. The addition of Nb decreases the working temperature and increases the stability of the layers. Also, large enhancement of the response time is obtained even with lower working temperatures. Moreover, humidity effects on the gas sensor response toward CO and ethanol are less important in Nb-doped samples than in the undoped ones.

Reversible ferromagnetic switching in ZnO:(Co,Mn) powders

We report here on the magnetic properties of ZnO:Mn- and ZnO:Co-doped nanoparticles. We have found that the ferromagnetism of ZnO:Mn can be switched on and off by consecutive low-temperature annealings in O2 and N2, respectively, while the opposite phenomenology was observed for ZnO:Co. These results suggest that different defects (presumably n-type for ZnO:Co and p-type for ZnO:Mn) are required to induce a ferromagnetic coupling in each case. We will argue that ferromagnetism is likely to be restricted to a very thin, nanometric layer at the grain surface. These findings reveal and give insight into the dramatic relevance of surface effects to the occurrence of ferromagnetism in ZnO-doped oxides.

Nanosized Nb-TiO2 gas sensors derived from alkoxides hydrolization

Nanocrystalline TiO2 modified with Nb has been produced through the sol-gel technique. Nanopowders have been obtained by means of the hydrolysis of pure alkoxides with deionized water and peptization of the resulting hydrolysate with diluted acid nitric at 100 C. The addition of Nb stabilizes the anatase phase to higher temperatures. XRD spectra of the undoped and the Nb-doped samples show that the undoped sample has been almost totally converted to rutile at 600 C, meanwhile the doped samples present still a low percentage of rutile phase. Nanocrystalline powders stabilized at 600 C with grain sizes of about 17 nm have successfully been synthesized by the addition of Nb with a concentration of 2% at., which appears to be an adequate additive concentration to improve the gas sensor performances, such as it is suggested by the catalytic conversion efficiency experiments performed from FTIR measurements. FTIR absorbance spectra show that catalytic conversion of CO occurs at lower temperatures when niobium is introduced. The electrical response of the films to different concentrations of CO and ethanol has been monitored in dry and wet environments in order to test the influence of humidity in the sensor response. The addition of Nb decreases the working temperature and increases the stability of the layers. Also, large enhancement of the response time is obtained even with lower working temperatures. Moreover, humidity effects on the gas sensor response toward CO and ethanol are less important in Nb-doped samples than in the undoped ones.

BPSK to ASK signal conversion using injection-locked oscillators-Part I: theory

This paper presents a new method and circuit for the conversion of binary phase-shift keying (BPSK) signals into amplitude shift keying signals. The basic principles of the conversion method are the superharmonic injection and locking of oscillator circuits, and interference phenomena. The first one is used to synchronize the oscillators, while the second is used to generate an amplitude interference pattern that reproduces the original phase modulation. When combined with an envelope detector, the proposed converter circuit allows the coherent demodulation of BPSK signals without need of any explicit carrier recovery system. The time response of the converter circuit to phase changes of the input signal, as well as the conversion limits, are discussed in detail.

BPSK to ASK signal conversion using injection-locked oscillators-part II: experiment

This paper demonstrates the feasibility of a new circuit for the conversion of binary phase-shift keying signals into amplitude-shift keying signals. In its simplest form, the converter circuit is composed by a power divider, a couple of second harmonic injection-locked oscillators, and a power combiner. The operation of the converter circuit relies on the frequency synchronization of both oscillators and the generation of an interference pattern by combining their outputs, which reproduces the original phase modulation. Two prototypes of the converter have been implemented. The first one is a hybrid version working in the 400-530-MHz frequency range. The second one has been implemented using multichip-module technology, and is intended to work in the 1.8-2.2-GHz frequency range.

Size effects in the magneto-optical response of Co nanoparticles

A study of the magneto-optical (MO) spectral response of Co nanoparticles embedded in MgO as a function of their size and concentration in the spectral range from 1.4 to 4.3 eV is presented. The nanoparticle layers were obtained by sputtering at different deposition temperatures. Transmission electron microscopy measurements show that the nanoparticles have a complex structure which consists of a crystalline core having a hexagonal close-packed structure and an amorphous crust. Using an effective-medium approximation we have obtained the MO constants of the Co nanoparticles. These MO constants are different from those of continuous Co layers and depend on the size of the crystalline core. We associate these changes with the size effect of the intraband contribution to the MO constants, related to a reduction of the relaxation time of the electrons into the nanoparticles.

Transparent conducting thin films by the co-sputtering of ZnO-ITO targets

Transparent and conductive Zn-In-Sn-O (ZITO) amorphous thin films have been deposited at room temperature by the rf magnetron co-sputtering of ITO and ZnO targets. Co-sputtering gives the possibility to deposit multicomponent oxide thin films with different compositions by varying the power to one of the targets. In order to make ZITO films with different Zn content, a constant rf power of 50 W was used for the ITO target, where as the rf power to ZnO target was varied from 25 W to 150 W. The as deposited films showed an increase in Zn content ratio from 17 to 67 % as the power to ZnO target was increased from 25 to 150 W. The structural, electrical and optical properties of the as deposited films are reported. The films showed an average transmittance over 80% in the visible wavelength range. The electrical resistivity and optical band gap of the ZITO films were found to depend on the Zn content in the film. The ZITO films deposited at room temperature with lower Zn content ratios showed better optical transmission and electrical properties compared to ITO film.