Thomson scattering in strong external fields

In the present paper we shall investigate relativistic Thomson scattering in two external fields. A free classical electron will be embedded in a strong, constant and homogeneous magnetic field and in a powerful electromagnetic field. Both fields will be considered in the Redmond configuration, in which case the electromagnetic wave is circularly polarized and propagates in the direction of the homogeneous magnetic field. The electron will be allowed to have arbitrary initial conditions and the electromagnetic wave will be switched on either suddenly or adiabatically. We shall present the exact solution of the Lorentz equation of motion in the above external field configuration and we shall evaluate the spectrum and cross sections of the scattered radiation. In particular, we shall consider scattering close to resonance and we shall compare our results with the findings of earlier work.     

Theory and phenomenology for a variety of classical and quantum phase transitions

In this review, we first introduce recent progress in the mathematical structure of the three-dimensional Ising model, from the points of view of topologic, algebraic and geometric aspects. Then we discuss in turn Anderson localization due to disorder and then first- and second-order metal-insulator transitions, depending on electron correlation, with and without a magnetic field. Finally, we make intimate contact with the phase diagram showing the equilibrium between low temperature regimes of the magnetically induced Wigner electron solid and the so-called Laughlin electron liquid in the two-dimensional case.     

Theoretical Design and Experimental Realization of Quasi Single Electron Enhancement in Plasmonic Catalysis

By a combination of theoretical and experimental design, we probed the effect of a quasi‐single electron on the surface plasmon resonance (SPR)‐mediated catalytic activities of Ag nanoparticles. Specifically, we started by theoretically investigating how the E‐field distribution around the surface of a Ag nanosphere was influenced by static electric field induced by one, two, or three extra fixed electrons embedded in graphene oxide (GO) next to the Ag nanosphere. We found that the presence of the extra electron(s) changed the E‐field distributions and led to higher electric field intensities. Then, we experimentally observed that a quasi‐single electron trapped at the interface between GO and Ag NPs in Ag NPs supported on graphene oxide (GO‐Ag NPs) led to higher catalytic activities as compared to Ag and GO‐Ag NPs without electrons trapped at the interface, representing the first observation of catalytic enhancement promoted by a quasi‐single electron.     

Visualization and interpretation of attosecond electron dynamics in laser-driven hydrogen molecular ion using Bohmian trajectories

We analyze the attosecond electron dynamics in hydrogen molecular ion driven by an external intense laser field using the Bohmian trajectories. To this end, we employ a one-dimensional model of the molecular ion in which the motion of the protons is frozen. The Bohmian trajectories clearly visualize the electron transfer between the two protons in the field and, in particular, confirm the recently predicted attosecond transient localization of the electron at one of the protons and the related multiple bunches of the ionization current within a half cycle of the laser field. Further analysis based on the quantum trajectories shows that the electron dynamics in the molecular ion can be understood via the phase difference accumulated between the Coulomb wells at the two protons.     

Synthesis and Characterization of Multi-Branched Carbon Fibers and Their Proposed Growth Mechanism

In this study, carbon fibers with different morphologies in their initial growth period have been obtained by the chemical vapor deposition using nano-copper particles as a catalyst at 250°C and then we have investigated the formation mechanism of the carbon fibers. Otherwise, we have noted that multi-branched carbon fibers with different morphologies were synthesized, and proposed the growth models for carbon fibers. X-ray diffraction, field emission scanning electron microscopy, transmission electron microscope, energy-dispersive x-ray were used to characterize the products.     

Incorporating deep learning with convolutional neural networks and position specific scoring matrices for identifying electron transport proteins

In several years, deep learning is a modern machine learning technique using in a variety of fields with state‐of‐the‐art performance. Therefore, utilization of deep learning to enhance performance is also an important solution for current bioinformatics field. In this study, we try to use deep learning via convolutional neural networks and position specific scoring matrices to identify electron transport proteins, which is an important molecular function in transmembrane proteins. Our deep learning method can approach a precise model for identifying of electron transport proteins with achieved sensitivity of 80.3%, specificity of 94.4%, and accuracy of 92.3%, with MCC of 0.71 for independent dataset. The proposed technique can serve as a powerful tool for identifying electron transport proteins and can help biologists understand the function of the electron transport proteins. Moreover, this study provides a basis for further research that can enrich a field of applying deep learning in bioinformatics. © 2017 Wiley Periodicals, Inc.     

Imaging modes for scanning confocal electron microscopy in a double aberration-corrected transmission electron microscope.

Aberration correction leads to reduced focal depth of field in the electron microscope. This reduced depth of field can be exploited to probe specific depths within a sample, a process known as optical sectioning. An electron microscope fitted with aberration correctors for both the pre- and postspecimen optics can be used in a confocal mode that provides improved depth resolution and selectivity over optical sectioning in the scanning transmission electron microscope (STEM). In this article we survey the coherent and incoherent imaging modes that are likely to be used in scanning confocal electron microscopy (SCEM) and provide simple expressions to describe the images that result. Calculations compare the depth response of SCEM to optical sectioning in the STEM. The depth resolution in a crystalline matrix is also explored by performing a Bloch wave calculation for the SCEM geometry in which the pre- and postspecimen optics are defocused away from their confocal conditions.     

Theoretical study of building blocks for molecular switches based on electrically induced conformational changes

We present an investigation of building blocks for molecular torsional switches made up of two distinct aromatic moieties, possibly bonded through one or more acetynil groups. The mechanism of operation is based on the action of a static electric field perpendicular to the ring–ring bond, which can modulate the torsional angle and, as a consequence, the inter-ring conjugation. The action of the perpendicular electric field on the dihedral angle is shown to increase, as a result of the inclusion of suitable substituents on the aromatic rings. By computing the response of the electron density of a molecule, with an excess electron, to a longitudinal electric field, we show that the intramolecular electron transfer is sensitive to the torsional angle. This feature can be conveniently rationalized in terms of a potential barrier which is created along the molecule as the dihedral angle varies from the co-planar to the perpendicular position.     

Nonadiabatic electron wavepacket dynamics of molecules in an intense optical field: an ab initio electronic state study

A theory of quantum electron wavepacket dynamics that nonadiabatically couples with classical nuclear motions in intense optical fields is studied. The formalism is intended to track the laser-driven electron wavepackets in terms of the linear combination of configuration-state functions generated with ab initio molecular orbitals. Beginning with the total quantum Hamiltonian for electrons and nuclei in the vector potential of classical electromagnetic field, we reduce the Hamiltonian into a mixed quantum-classical representation by replacing the quantum nuclear momentum operators with the classical counterparts. This framework gives equations of motion for electron wavepackets in an intense laser field through the time dependent variational principle. On the other hand, a generalization of the Newtonian equations provides a matrix form of forces acting on the nuclei for nonadiabatic dynamics. A mean-field approximation to the force matrix reduces this higher order formalism to the semiclassical Ehrenfest theory in intense optical fields. To bring these theories into a practical quantum chemical package for general molecules, we have implemented the relevant ab initio algorithms in it. Some numerical results in the level of the semiclassical Ehrenfest-type theory with explicit use of the nuclear kinematic (derivative) coupling and the velocity form for the optical interaction are presented.     

Latin American contributions to quantum chemical topology

We survey the contributions from Latin American theoretical chemists to the field of quantum chemical topology (QCT) over nearly the last 30 years with emphasis on the developments and applications of the quantum theory of atoms in molecules (QTAIM). Applications of QCT in the fields of excited states, electron delocalization, chemical bond, aromaticity, conformational analysis, spectroscopic properties, and chemical reactivity are presented. We also consider the coupling of QTAIM with time-dependent density functional theory, the virial theorem in the Kohn-Sham method and the inclusion of electron dynamical correlation in the interacting quantum atoms method using coupled cluster and multi-configurational densities. Additionally, we describe the development of efficient algorithms for the calculation of topological properties derived from the electron density. This review is aimed not only at providing an account of the contributions to QCT in Latin America but also at stimulating guides for further progress in the field.     

Simulation of photon intensity distributions to facilitate the design of beamlines at accelerator-based IR/THz sources

Simulations with the software Synchrotron Radiation Workshop (SRW) for the ANKA infrared (IR) beamlines IR1 and IR2 have shown, that the far-IR and terahertz (THz) edge radiation can interact with the vacuum chamber walls very close to the electron beam. Unfortunately SRW cannot compute wavefronts at large angles of observation and at a close vicinity to the source. As we need to take into account these perturbations for the further propagation of the radiation through the entire beamline optics to the experimental station, we have started to develop our own code.This code can generate the electric and magnetic field vectors by solving Maxwell equations without approximations and without restrictions to the angles of observation or distance to the source. In particular the latter requires that also the magnetic field vectors have to be calculated, to obtain the corresponding photon intensity distribution for situations where the electron beam intersects the observation plane.Moreover it revealed that it is essential to correct for the Coulomb field prior to calculating the photon intensity in cases where the electron beam intersects the observation plane. Therefore our code is not limited to synchrotrons but can also be used for the development of new kinds of IR/THz radiation facilities.     

Simple Model for Calculating the Rate Constants of Plasma-Chemical Reactions in Low-Pressure DC Magnetron Discharges

A simple model which allows one to calculate the rate coefficients of plasma-chemical reactions in low-pressure DC magnetron discharges is presented. In this model, the electron cyclotron frequency is assumed to be much greater than any electron collision frequency. We also assume that plasma-chemical reactions take place in the near-cathode bright region where the magnetic field, the electric field, the electron density, and the electron energy are maximum. The collision probabilities have been calculated for an electron moving in crossed E × B fields by averaging the cross-sections of plasma-chemical reactions along its trajectory and over all its possible initial pitch angles. Based on this model we calculated the rate constants of the plasma-chemical reactions taking place in DC magnetron reactive sputtering in argon–oxygen gas mixtures.     

On the Hartree-Fock approximation to the electronic structure of molecule in the intense radiation field and the strong vibronic coupling

The Hartree-Fock approximation has been generalized to incorporate the nonadiabatic effect of molecular vibration previously by Tachibana et al. Here, we will derive the Hartree-Fock equation which reflects also the nonlinear effect of the infrared radiation field as well by using the Bloch-Nordsieck transformation which was discussed first by Nguyen-Dang and Bandrauk in the field of molecular physics. The Hartree-Fock equation reflects the non-adiabatic coupling between an electron and a molecular vibration and between the electron and a infrared radiation fields. The infrared radiation field also affects the dynamics of nuclear motion.Dedicated to Professor J. Koutecký on the occasion of his 65th birthday     

Calculation of solvation free energy from quantum mechanical charge density and continuum dielectric theory

We have combined ultrasoft pseudopotential density functional theory utilizing plane wave basis with a Poisson-Boltzmann/solvent-accessible surface area (PB/SA) model to calculate the solvation free energy of small neutral organic compounds in water. The solute charge density obtained from density functional theory was directly used in solving the Poisson-Boltzmann equation to obtain the reaction field. The polarized electronic wave function of the solute in the solvent was solved by including the reaction field in the density functional Hamiltonian. The quantum mechanical and Poisson-Boltzmann equations were solved self-consistently until the charge density and reaction field converged. Using the solute charge density directly instead of a point-charge representation permitted asymmetric distortion and spreading out of the electron cloud. Because the electron density could leave the van der Waals surface to penetrate into the high-dielectric solvent, the reaction field generated by this density was generally smaller than that obtained by using the point-charge representation. In applying this model to calculate the solvation free energy of 31 small neutral organic molecules spanning a range of 25 kcal/mol, we obtained a root-mean-square error of only 1.3 kcal/mol if we allowed one adjustable parameter to shift the calculated solvation free energy.     

Organometallic manganese complexes as scaffolds for potential molecular wires

This article reviews recent work in the area of organomanganese chemistry designing organometallic based molecular wires for potential applications in molecular electronics utilising the bottom-up approach. The field of molecular electronics has recently received much attention in the pursuit of continued miniaturization of electronics. Molecular wires that can allow a through-bridge exchange of an electron/electron hole between its remote ends/terminal groups are the basic motifs of single electron devices. Our recent work in this field has been the design and development of transition-metal complexes with a special emphasis on the half sandwich dinuclear manganese complexes and the bis dmpe dinuclear Mn(II)/Mn(II). In this review, we would like to highlight the importance of the nature of the transition metal and their significant effect on the redox process, which is of paramount importance for the design of systems that could be ultimately wired into circuits for various applications.     

分子基材料聚集态结构的场发射性质研究

场发射在扫描电子显微镜、平面显示器、压力传感器、加速度传感器以及电子束可寻址记忆器件等许多领域中得到了广泛的应用,分子基材料由于其结构和能带可设计,性质可调和柔性易加工等显著特点,被认为是新一代的场发射材料。本文综述了近年来分子基材料聚集态结构的场发射性质研究的新进展,特别是分子基材料的结构和聚集态形貌和尺寸对场发射性质的影响以及通过对分子基材料的杂化优化其场发射的性质,展望了分子基材料聚集态结构场发射的应用前景和发展趋势。     

Towards a miniaturized non-radioactive electron emitter with proximity focusing

Most state of the art gas sensor systems based on atmospheric pressure ionization, such ion mobility spectrometers use radioactive beta-sources (e.g. ³H or ⁶³Ni) to provide free electrons with high kinetic energy to initiate a chemical gas phase ionization of the analytes to be detected. Here, we introduce a non-radioactive electron emitter which generates free electrons at atmospheric pressure. Therefore, electrons are generated in a vacuum by field emission and accelerated towards a 300 nm thin 1 mm² silicon nitride membrane separating the vacuum from atmospheric pressure. Electron currents of about a few hundred microamps can be reached. High energetic electrons of about 10 keV can easily penetrate the membrane without significant loss of kinetic energy. The concept of proximity focusing avoids complex electron lenses to focus the electron beam onto the membrane. The used field emitter tips are made of multi-walled carbon nanotubes. Another benefit of our system is that no insulated power supply operating at high voltage is needed, as necessary for thermo emitters. Here, we show a first prototype of a proximity focused electron gun with field emitting carbon nanotubes. The system is coupled to our drift tube ion mobility spectrometer for validation. Ion mobility spectra similar to those of a ³H ionization source were achieved.