Starting from previous benchmark CBS-QB3 electronic structure calculations [Conforti, Braunstein, Dodd, J. Phys. Chem. A 2009, 113, 13752], we develop two global potential energy surfaces for O(3P) + DMMP collisions, using the specific reaction parameters (SRP) approach. Each surface is simultaneously fit along the three major reaction pathways: hydrogen abstraction, ...

PURPOSE: To demonstrate, evaluate, and verify the existence of irreversible electroporation (IRE)-ablation induced nanopores on the plasma membrane of hepatocytes. MATERIALS AND METHODS: On animal research committee approval, four New Zealand rabbits and two Yorkshire swine underwent IRE ablation of the liver (90 pulses, 100 μs per pulse at 2,500 ...

Experimental and theory-based investigations have been carried out on the oxidation and adsorption mechanism of mercury (Hg) on brominated activated carbon (AC). Air containing parts per billion concentrations of Hg was passed over a packed-bed reactor with varying sorbent materials at 140 and 30 degrees C. Through X-ray photoelectron spectroscopy ...

Iran imports nearly 55,000 metric tons of asbestos per year, and asbestos cement (AC) plants contribute nearly 94% of the total national usage. In the present study, asbestos fiber concentrations during AC sheet and pipe manufacturing were measured by phase-contrast microscopy (PCM) and polarized light microscopy (PLM) in 98 personal ...

Here we investigate high frequency AC transport through narrow graphene nanoribbons with top-gate potentials that form a localized quantum dot. We show that as a consequence of the finite dwell time of an electron inside the quantum dot (QD), the QD behaves like a classical inductor at sufficiently high frequencies ...

We show that the coupling between single-electron charging and mechanical motion in a nanoelectromechanical single-electron transistor can be utilized in a novel parametric actuation scheme. This scheme, which relies on a periodic modulation of the mechanical resonance frequency through an alternating source-drain voltage, leads to a parametric instability and emergence ...

We propose a scheme for coherent rotation of the valley isospin of a single electron confined in a carbon nanotube quantum dot. The scheme exploits the ubiquitous atomic disorder of the nanotube crystal lattice, which induces time-dependent valley mixing as the confined electron is pushed back and forth along the ...

The dual photochemistry of anthracene-9,10-endoperoxide (APO) was investigated in a fs UV pump-supercontinuum probe experiment, along with anthracene (AC) and anthraquinone (AQ) for comparison. Excitation of APO at 282 nm leads to 100% product formation by two competing photoreaction channels. Cycloreversion generates with a ∼25% quantum yield (QY) (1)O(2) and ...

Resonance Raman microscopy is well suited to examine living bacterial samples without further preparation. Therefore, comparatively little thought has been given to its compatibility with common fixation methods. However, fixation of cell samples is a very important tool in the microbiological sciences, allowing the preservation of samples in a specific ...

The documented data regarding the three-dimensional structure of the air capillaries (ACs), the ultimate sites of gas exchange in the avian lung is contradictory. Further, the mode of gas exchange, described as cross-current has not been clearly elucidated. We studied the temporal and spatial arrangement of the terminal air conduits ...

Pyridiniummethylcarbonyl moieties that were previously designed on the basis of electronic structure analysis are now utilized as fixed-charge tags with tunable electronic properties to be used for N-terminal peptide derivatization and sequencing by electron-transfer dissociation. Dipeptides AK and KA were derivatized at the peptide N-terminus with 4-dimethylaminopyridinium-N-acetyl (DMAP-ac) and pyridinium-N-acetyl ...

Harvesting systems capable of transforming unused environmental energy into useful electrical energy have been extensively studied for the last two decades. The recent development of electrostrictive polymers has generated new opportunities for harvesting energy. The contribution of this study lies in the design and validation of electrostrictive polymer- based harvesters ...

Anion-π interactions are newly emerging non-covalent interactions and have attracted considerable attention from both theoreticians and supramolecular chemists. This short review article summarizes the recent advances in anion recognition using charge neutral electron-deficient aromatic compounds.

Acetyl-CoA synthase (ACS), a subunit of the bifunctional CO dehydrogenase/acetyl-CoA synthase (CODH/ACS) complex of Moorella thermoacetica requires reductive activation in order to catalyze acetyl-CoA synthesis and related partial reactions, including the CO/[1-(14)C]-acetyl-CoA exchange reaction. We show that the M. thermoacetica ferredoxin(II) (Fd-II), which harbors two [4Fe-4S] clusters and is an ...

Investigations were carried out to study the photocatalytic degradation of phenolic syntan (PS), a widely used environmentally polluting chemical in the leather tanning industry. Photocatalytic inactive commercial TiO(2) was used as the precursor for the preparation of TiO(2) impregnated activated carbon (Ti-AC) photocatalyst. Experiments were conducted by varying the concentrations ...

J-Aggregates are a class of organic molecules that possess several interesting characteristics that make them attractive for a range of organic-based optoelectronic devices. We present experimental and computer-simulation studies of the Raman-active vibrational modes in the J-aggregate-forming dye 5,6-dichloro-2-[[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)benzimidazol-2-ylidene]propenyl]-1-ethyl-3-(4-sulfobutyl)benzimidazolium hydroxide, sodium salt, inner salt. The molecular monomer and dimer are ...

Using a combined electronic structure and molecular dynamics simulation method, we calculated the infrared and Raman spectra for the OH vibrations in liquid CH(3)OH. The vibrational frequencies, transition dipole moments, and transition polarizabilities are obtained from density functional theory calculations and then mapped into an empirical relation to the electric ...

In this paper, time-resolved resonance Raman (TR3) spectra of intermediates generated by proton-induced electron-transfer reaction between triplet 2-methoxynaphthalene ((3)ROMe) and decafluorobenzophenone (DFBP) are presented. The TR3 vibrational spectra and structure of 2-methoxynaphthalene cation radical (ROMe(•+)) have been analyzed by density functional theory (DFT) calculation. It is observed that the structure ...

Here is reported in situ observation of energetic electrons (∼100-500 keV) associated with magnetic reconnection in the solar wind by the ACE and Wind spacecraft. The properties of this magnetic cloud driving reconnection and the associated energetic electron acceleration problem are discussed. Further analyses indicate that the electric field acceleration ...

A method for the calculation of resonance Raman cross sections is presented on the basis of calculation of structural differences between optimized ground and excited state geometries using density functional theory. A vibrational frequency calculation of the molecule is employed to obtain normal coordinate displacements for the modes of vibration. ...

Electrochemical charging has been applied to study the influence of doping on the intensity of the various Raman features observed in chemical vapor-deposition-grown graphene. Three different laser excitation energies have been used to probe the influence of the excitation energy on the behavior of both the G and G' modes ...

Resonance Raman (RR) spectroscopy has several advantages over the normal Raman spectroscopy (RS) widely used for in situ characterization of solid catalysts and catalytic reactions. Compared with RS, RR can provide much higher sensitivity and selectivity in detecting catalytically-significant surface metal oxides. RR can potentially give useful information on the ...

Strong Raman scattering is observed from iodine anions adsorbed at ca. 3% coverage on single layer graphene. In addition, the Raman signal from just one bromine intercalation layer inside three and four layer thick graphenes is observed. We analyze and model the intramolecular electronic, charge-transfer, and multiple reflection electromagnetic mechanisms ...

The aromatic amino acid tryptophan plays an important role in protein electron-transfer and in enzyme catalysis. Tryptophan is also used as a probe of its local protein environment and of dynamic changes in this environment. Raman spectroscopy of tryptophan has been an important tool to monitor tryptophan, its radicals, and ...

Raman spectroscopy and in situ Raman spectroelectrochemistry have been used to study the influence of defects on the Raman spectra of semiconducting individual single-walled carbon nanotubes (SWCNTs). The defects were created intentionally on part of an originally defect-free individual semiconducting nanotube, which allowed us to analyze how defects influence this ...

In this work we report on the observation of surface plasmon properties of periodic arrays of gold nanoring trimers fabricated by electron beam lithography. It is shown that the localized surface plasmon resonances of such gold ring trimers occur in the infrared spectral region and are strongly influenced by the ...

Using bovine serum albumin (BSA) as the model protein, normal Raman spectra of fluorescein isothiocyanate (FITC) conjugated protein were systematically studied for the first time using both solution and the drop coating deposition Raman (DCDR) sampling techniques. The FITC-BSA Raman spectra are dominated by the FITC Raman features that are ...

The FTIR and FT Raman vibrational spectra of 1,5-methylnaphthalene (1,5-MN) have been recorded using Brunker IFS 66 V Spectrometer in the range 3600-10 cm(-1) in the solid phase. A detailed vibrational spectral analysis has been carried out and assignments of the observed fundamental bands have been proposed on the basis ...

We compute the linear response spin admittance of a non-equilibrium quantum dot subject to a spin bias and an ac charge bias with small amplitude. As a function of the position of the resonant level (i.e. the gate voltage) the spin admittance shows a set of two peaks around the gate ...

A theoretical analysis of electronic-resonance-enhanced (ERE) coherent anti-Stokes Raman scattering (CARS) of NO is described. The time-dependent density-matrix equations for the nonlinear ERE-CARS process are derived and manipulated into a form suitable for direct numerical integration. In the ERE-CARS configuration considered in this paper, the pump and Stokes beams are ...

The interaction of single-walled carbon nanotubes (SWCNTs) and alpha-sexithiophene (6T) was studied by Raman spectroscopy and by in situ Raman spectroelectrochemistry. The encapsulation of 6T in SWCNT and its interaction causes a bleaching of its photoluminescence, and also small shifts of its Raman bands. The Raman features of the SWCNT ...

Single-molecule spectroscopy has opened exciting new realms of research, allowing the exploration of molecular dynamics within heterogeneous media, from live cells to chemical catalysts. Raman spectroscopy of individual molecules is particularly useful because it may provide more detailed information than is available in the typically broad fluorescent spectrum. To overcome ...

Coherent anti-Stokes Raman scattering (CARS) microscopy is combined with spontaneous Raman scattering microspectroscopy and second harmonic generation (SHG) microscopy to interrogate the molecular alignment in dry and hydrated cellulose fibers. Two types of cellulose were investigated: natural cellulose I in cotton fibers and regenerated cellulose II in rayon fibers. On ...

The one-dimensional (1D) transition-metal oxide MoO(3) belt is synthesized and characterized with X-ray diffraction, scanning electron microscopy, and Raman spectroscopy. Charge-transfer-(CT) enhanced Raman scattering of 4-mercaptobenzoic acid (4-MBA) on a 1D MoO(3) belt was investigated experimentally and theoretically. The chemical enhancement of surface-enhanced Raman scattering (SERS) of 4-MBA on the ...

A simple Ar(+)-ion irradiation route has been developed to prepare gold nanoneedle arrays on glass substrates for surface-enhanced Raman scattering (SERS)-active substrates. The nanoneedles exhibited very sharp tips with an apex diameter of 20 nm. These arrays were evaluated as potential SERS substrates using malachite green molecules and exhibited a ...

Conversion of Pomacea lineate shells into hydroxyapatite (HA) bioceramic materials was investigated by their in vitro treatment with phosphate solutions, at room temperature. Confocal Raman microscopy revealed that the conversion proceeds at distinct rates through the nacreous or periostracum sides of the shell. The conversion can be accelerated using powdered ...

FT-Raman, IR and UV-vis spectroscopies have been applied to investigate the potential nonlinear optical (NLO) material 4-methoxy-2-nitroaniline. A detailed interpretation of the vibrational spectra was carried out with the aid of normal coordinate analysis following the scaled quantum mechanical force field methodology. Density functional theory is applied to explore the ...

The structure of the antimalarial drug halofantrine is analyzed by means of density functional theory (DFT) calculations, IR, and Raman spectroscopy. Strong, selective enhancements of the Raman bands of halofantrine at 1621 and 1590 cm(-1) are discovered by means of UV resonance Raman spectroscopy with excitation wavelength lambda(exc)=244 nm. These ...

The generation of defects in NbSe(2) single crystals by electron irradiation has been investigated by a combination of ac susceptibility and structural measurements. Remarkably, thanks to the layered structure of NbSe(2), we show that electronic irradiation cannot only create point defects but also in-plane extended defects, which modify anisotropically the ...

FT-IR (4000-400 cm(-1)) and FT-Raman (3500-50 cm(-1)) spectral measurements of solid sample of 2-chloro-5-bromopyridine have been done. Ab initio and DFT calculations have been performed giving energies, optimized structures, harmonic vibrational frequencies, depolarization ratios, IR intensities, Raman activities and atomic displacements. Furthermore, force field calculations have been performed by normal ...

The effects of an ac electric field on the quantum transport behaviors in a parallel-coupled double quantum dot system are investigated theoretically. A dc charge current can be pumped at zero bias due to photon-assisted tunneling effects. The sign, magnitude and position of the pumped current peaks can be well ...

In a previous work it has been demonstrated that micro-Raman spectroscopy is a technique able to recognize crystalline phases on untreated samples. In that case, inorganic particles and uncoated fibers from bronchoalveolar lavage (BAL) of a patient affected by pneumoconiosis were identified and characterized. In this work the technique is ...

The interpretation of a Raman spectrum is based on the identification of its characteristic molecular bands. However, the assignment of the vibrational modes is often compromised by the presence in the spectrum of an intense fluorescence background that covers the measured spectra. Several techniques have been employed to minimize the ...

UV resonance Raman excitation profiles and Raman depolarization ratios were measured for trialanine and tetraalanine between 198 and 210 nm. Excitation within the pi --> pi* electronic transitions of the peptide bond results in UVRR spectra dominated by amide peptide bond vibrations. In addition to the resonance enhancement of the ...

Resonance Raman and UV-visible diffuse reflectance spectra were recorded from samples of cotton, viscose, polyester, nylon, and acrylic textile swatches dyed black with one of seven single dyes, a mixture of two dyes, or one of seven mixtures of three dyes. The samples generally gave characteristic Raman spectra of the ...

The concentration of TiO(2) in a cream formulation has been non-destructively measured using Raman spectroscopy without further sample pretreatments. The distribution of TiO(2) particles in a highly viscous cream may not be homogeneous on a microscopic scale and local aggregation of the particles is possible; therefore, acquisition of Raman spectra ...

The FT-IR and FT-Raman vibrational spectra of alpha-chlorotoluene have been recorded using Perkin-Elmer 180 spectrometer in the range 3600-10 cm(-1) in the solid phase. A detailed vibrational spectral analysis has been carried out and assignments of the observed fundamental bands have been proposed on the basis of peak positions and ...

The morphological variation of ZnO hollow miscrospheres was achieved via a two-step chemical colloidal process. The products were investigated by scanning electron microscopy, high-resolution transmission electron microscopy, Raman scattering spectroscopy, and photoluminescence spectroscopy. A possible evolution mechanism of the ZnO hollow microspheres was discussed. The lattice distortion of ZnO hollow ...

Raman scattering spectroscopy can be used to distinguish highly similar molecules and obtain useful information on local physical and chemical environments at their functional group levels. However, obtaining a high-quality Raman spectrum requires high-power excitation and a long acquisition time owing to the inherently small Raman scattering cross section, which ...

Proton tunneling between the two equivalent structures of malonaldehyde through a substantial barrier is accelerated by more than a factor of 3 to approximately 0.24 ps by OH-bend excitation in phase with suitable motions of the molecular backbone. This is derived from a combined FTIR and Raman spectroscopy study in ...