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Qing-Qing Zhang, Chuan-Lu Yang, Mei-Shan Wang, Xiao-Guang Ma, Wen-Wang Liu
The potential energy curves and transition dipole moments of 12Σ+ and 12Π states of GaH+ and InH+ cations are performed by employing ab initio calculations. Based on the potential energy curves, the rotational and vibrational energy levels of the two states are obtained by solving the Schrödinger equation of nuclear movement. The spectroscopic parameters are deduced with the obtained rovibrational energy levels. The spin-orbit coupling effect of the 2Π states for both the GaH+ and InH+ cations are also calculated...
December 5, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Yusuke Morisawa, Arisa Suga
Visible (Vis), near-infrared (NIR) and IR spectra in the 15,600-2500cm-1 region were measured for methanol, methanol-d3, and t-butanol-d9 in n-hexane to investigate effects of intermolecular interaction on absorption intensities of the fundamental and the first, second, and third overtones of their OH stretching vibrations. The relative area intensities of OH stretching bands of free and hydrogen-bonded species were plotted versus the vibrational quantum number using logarithm plots (V=1-4) for 0.5M methanol, 0...
November 28, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Qian Xiong, Bin Lu, Hong-Ying Ye, Si-Ying Liu, Hang-Ping Zheng, Rui-Yun Zhang, Xiao-Na Qiao, Shuo Zhang, Xiao-Xia Liu, Qing-Chun Li, Na Yi, Liang-Cheng Wu, Jie Wen, Tian-Song Zhang, Yi-Ming Li
OBJECTIVE: To evaluate the efficacy of corneal confocal microscopy (CCM)as a non-invasive test to assess diabetic peripheral neuropathy in Chinese patients diagnosed with type 2 diabetes. RESEARCH DESIGN AND METHODS: Diabetic distal symmetric polyneuropathy (DSPN) and its severity degrees were assessed based on the modified Toronto diagnostic criteria in 128 patients with type 2 diabetes (No DSPN [n = 49], mild DSPN [n = 43], moderate-to-severe DSPN [n = 36]) and 24 age-matched controls...
December 5, 2017: Diabetes Research and Clinical Practice
Michael P Ziemkiewicz, Christian Pluetzer, Jérôme Loreau, Ad van der Avoird, David J Nesbitt
Vibrationally state selective overtone spectroscopy and state- and nuclear spin-dependent predissociation dynamics of weakly bound ortho- and para-Ne-H2O complexes (D0(ortho) = 34.66 cm-1 and D0(para) = 31.67 cm-1) are reported, based on near-infrared excitation of van der Waals cluster bands correlating with vOH = 2 ← 0 overtone transitions (|02-〉 and |02+〉) out of the ortho (101) and para (000) internal rotor states of the H2O moiety. Quantum theoretical calculations for nuclear motion on a high level potential energy surface [CCSD(T)/VnZf12 (n = 3, 4)], corrected for basis set superposition error and extrapolated to the complete basis set (CBS) limit, are employed to successfully predict and assign Π-Σ, Σ-Σ, and Σ-Π infrared bands in the spectra, where Σ or Π represent approximate projections of the body-fixed H2O angular momentum along the Ne-H2O internuclear axis...
December 7, 2017: Journal of Chemical Physics
Li Li, Kejun Zhang, Conghua Lu, Qin Sun, Sanjun Zhao, Lin Jiao, Rui Han, Caiyu Lin, Jianxin Jiang, Min Zhao, Yong He
Migration of cancer cells leads to the invasion of distant organs by primary tumors. Further, endogenous electric fields (EFs) in the tumor microenvironment direct the migration of lung cancer cells by a process referred to as electrotaxis - although the precise mechanism remains unclear. Caveolin-1 (Cav-1) is a multifunctional scaffolding protein that is associated with directional cell migration and lung cancer invasion; however, its precise role in lung cancer electrotaxis is unknown. In the present study, we first detected outward electric currents on the tumor body surface in lung cancer xenografts using a highly-sensitive vibrating probe...
November 10, 2017: Oncotarget
Anasthase Liméry, Nicolas Cézard, Didier Fleury, Didier Goular, Christophe Planchat, Johan Bertrand, Alain Hauchecorne
A multi-channel Raman lidar has been developed, allowing for the first time simultaneous and high-resolution profiling of hydrogen gas and water vapor. The lidar measures vibrational Raman scattering in the UV (355 nm) domain. It works in a high-bandwidth photon counting regime using fast SiPM detectors and takes into account the spectral overlap between hydrogen and water vapor Raman spectra. Measurement of concentration profiles of H2 and H2O are demonstrated along a 5-meter-long open gas cell with 1-meter resolution at 85 meters...
November 27, 2017: Optics Express
Rui-Xia Wang, Kang Cai, Zhang-Qi Yin, Gui-Lu Long
In a diamond, the mechanical vibration-induced strain can lead to interaction between the mechanical mode and the nitrogen-vacancy (NV) centers. In this work, we propose to utilize the strain-induced coupling for the quantum non-demolition (QND) single phonon measurement and memory in a diamond. The single phonon in a diamond mechanical resonator can be perfectly absorbed and emitted by the NV centers ensemble (NVE) with adiabatically tuning the microwave driving. An optical laser drives the NVE to the excited states, which have much larger coupling strength to the mechanical mode...
November 27, 2017: Optics Express
José A Ferrari, Jorge L Flores, Gastón A Ayubi, Erna Frins
We describe a robust interferometer with external phase-shift control that does not require moving parts. The optical architecture resembles a common-path device in which the interfering waves propagate together in one collimated beam passing through the test sample. The collimated beam is incident on a calcite plate, which produces a polarization selective lateral translation and superposition of the reference and test waves. The characteristic features of the proposed interferometer, i.e. one-beam single-element scheme combined with external phase-shift control without moving parts, make a highly vibration insensitive device...
November 27, 2017: Optics Express
Tongchao Shi, Zhengzheng Liu, Tomohiro Miyatake, Hitoshi Tamiaki, Takayoshi Kobayashi, Zeyu Zhang, Juan Du, Yuxin Leng
Ultrafast vibronic dynamics induced by the interaction of the Frenkel exciton with the coherent molecular vibrations in a layer-structured zinc chlorin aggregates prepared for artificial photosynthesis have been studied by 7.1 fs real-time vibrational spectroscopy with multi-spectrum detection. The fast decay of 100 ± 5fs is ascribed to the relaxation from the higher multi-exciton state (MES) to the one-exciton state, and the slow one of 863 ± 70fs is assigned to the relaxation from Q-exciton state to the dark nonfluorescent charge-transfer (CT) state, respectively...
November 27, 2017: Optics Express
Goran Baranović, Suzana Šegota
Detailed vibrational assignments for twelve flavonoids (seven flavones (flavone, 3- and 5-hydroxyflavone, chrysin, apigenin, fisetin and luteolin) and five flavonols (galangin, kaempferol, quercetin, morin and myricetin)) have been made based on own and reported experimental data and calculations at the B3LYP/6-31+G(d,p) level of theory. All the molecules are treated in a uniform way by using the same set of redundancy-free set of internal coordinates. A generalized harmonic mode mixing is used to corroborate the vibrational characteristics of this important class of molecules...
December 2, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Anna V Tugarova, Polina V Mamchenkova, Yulia A Dyatlova, Alexander A Kamnev
Vibrational (Fourier transform infrared (FTIR) and Raman) spectroscopic techniques can provide unique molecular-level information on the structural and compositional characteristics of complicated biological objects. Thus, their applications in microbiology and related fields are steadily increasing. In this communication, biogenic selenium nanoparticles (Se NPs) were obtained via selenite (SeO32-) reduction by the bacterium Azospirillum thiophilum (strain VKM B-2513) for the first time, using an original methodology for obtaining extracellular NPs...
November 23, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Jennifer E Halstead, James A Smith, Elizabeth A Carter, Peter A Lay, Emma L Johnston
Microplastics and fibres occur in high concentrations along urban coastlines, but the occurrence of microplastic ingestion by fishes in these areas requires further investigation. Herein, the ingestion of debris (i.e., synthetic and natural fibres and synthetic fragments of various polymer types) by three benthic-foraging fish species Acanthopagrus australis (yellowfin bream), Mugil cephalus (sea mullet) and Gerres subfasciatus (silverbiddy) in Sydney Harbour, Australia has been quantified and chemically speciated by vibrational spectroscopy to identify the polymer type...
December 5, 2017: Environmental Pollution
Liying Jiang, Qichao Ye, Jianmeng Chen, Zhong Chen, Youli Gu
In this study, bentonite-Fe3O4-MnO2 composite was synthesized by combining bentonite with Fe3O4 and MnO2 through co-precipitation. Vibrating-sample magnetometry, scanning electron microscopy with energy-dispersive X-ray spectrometry, transmission electron microscopy, Brunauer-Emmett-Teller measurements, and X-ray powder diffraction techniques were used to characterize the composite. The composite consists of Fe3O4 nanoparticles orderly assembled on the surface of bentonite and an outer layer of MnO2 sheets...
November 22, 2017: Journal of Colloid and Interface Science
Keston G Lindsay, David L Nichols, Ronald W Davis, David D Marshall
PURPOSE: This study explored the effect of whole-body vibration (WBV) using accelerations of 2.56 g to 7.68 g on lower-body detraining. METHODS: All participants (N = 20) were trained using a lower-body resistance-training program for 30 min twice per week from Week 0 to Week 6. At the end of the program, they were randomly assigned to a control group that performed no further training or a WBV group that performed a progressive static WBV program. Data for the 5-repetition-maximum (5RM) squat and extensors and flexors of the knee and ankle were collected at Weeks 0, 6, 8, 10, and 12 for all participants...
December 8, 2017: Research Quarterly for Exercise and Sport
Alessandro Scirè, Valerio Annovazzi-Lodi
In this work we show how global self-organized patterns can come out of a disordered ensemble of point oscillators, as a result of a deterministic, and not of a random, cooperative process. The resulting system dynamics has many characteristics of classical thermodynamics. To this end, a modified Kuramoto model is introduced, by including Euclidean degrees of freedom and particle polarity. The standard deviation of the frequency distribution is the disorder parameter, diversity, acting as temperature, which is both a source of motion and of disorder...
2017: PloS One
Ioanna Zoi, Dimitri Antoniou, Steven D Schwartz
In recent years there has been much discussion regarding the origin of enzymatic catalysis and whether including protein dynamics is necessary for understanding catalytic enhancement. An important contribution in this debate was made with the application of the vibrational Stark effect spectroscopy to measure electric fields in the active site. This provided a window on electric fields at the transition state in enzymatic reactions. We performed computational stud- ies on two enzymes where we have shown that fast dynamics is part of the reaction mechanism and calculated the electric field near the bond breaking event...
December 8, 2017: Journal of Physical Chemistry Letters
Maxim Gawrilow, Helmut Beckers, Sebastian Riedel, Lan Cheng
A joint experimental-computational study of the molecular structure and vibrational spectra of the XeF6 molecule is reported. The vibrational frequencies, intensities and in particular the isotopic frequency shifts of the vibrational spectra for 129XeF6 and 136XeF6 isotopologues recorded in the neon matrix agree very well with those obtained from relativistic coupledcluster calculations for XeF6 in the C3v structure, thereby strongly support the observation of the C3v conformer of the XeF6 molecule in the neon matrix...
December 8, 2017: Journal of Physical Chemistry. A
Patricio González-Navarrete, Juan Andrés, V Sixte Safont
A comprehensive theoretical investigation of the thermal Claisen rearrangement of allyl vinyl ether (AVE) to allylacetaldehyde has been carried out. We present the use of the electron localization function (ELF) to monitor the bonding evolution aspects in the course of this thermal rearrangement and the results are compared with a photo-impulsive process where instantaneous vibration frequencies are monitored [I. Iwakura, Phys. Chem. Chem. Phys., 2011, 12, 5546-5555]. Our results reveal an asynchronous electron density rearrangement inasmuch that the breaking of the C3-O bond and the formation of C1-C5 do not take place simultaneously...
December 8, 2017: Physical Chemistry Chemical Physics: PCCP
Francesco Randi, Martina Esposito, Francesca Giusti, Oleg Misochko, Fulvio Parmigiani, Daniele Fausti, Martin Eckstein
We show that, in optical pump-probe experiments on bulk samples, the statistical distribution of the intensity of ultrashort light pulses after interaction with a nonequilibrium complex material can be used to measure the time-dependent noise of the current in the system. We illustrate the general arguments for a photoexcited Peierls material. The transient noise spectroscopy allows us to measure to what extent electronic degrees of freedom dynamically obey the fluctuation-dissipation theorem, and how well they thermalize during the coherent lattice vibrations...
November 3, 2017: Physical Review Letters
Nina Shulumba, Olle Hellman, Austin J Minnich
Molecular crystals such as polyethylene are of intense interest as flexible thermal conductors, yet their intrinsic upper limits of thermal conductivity remain unknown. Here, we report a study of the vibrational properties and lattice thermal conductivity of a polyethylene molecular crystal using an ab initio approach that rigorously incorporates nuclear quantum motion and finite temperature effects. We obtain a thermal conductivity along the chain direction of around 160  W m^{-1} K^{-1} at room temperature, providing a firm upper bound for the thermal conductivity of this molecular crystal...
November 3, 2017: Physical Review Letters
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