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16 March 2018
Calcium cation enhanced cathode/electrolyte interface property of Li2FeSiO4/C cathode for lithium-ion batteries with long-cycling life
Publication date: 16 March 2018
Source:Chemical Physics, Volume 503 Author(s): Long Qu, Mingtao Li, Xiaolu Tian, Pei Liu, Yikun Yi, Bolun Yang Currently, the cycle performance at low rate is one of the most critical factor for realizing practical applications of Li2FeSiO4/C as a cathode of the lithium-ion batteries. To meet this challenge, calcium (Ca)-doped Li2FeSiO4/C is prepared by using the sol-gel method with soluble Li, Fe, Si and Ca sources. X-ray diffraction, scanning electron microscopy, energy dispersive X-ray spectroscopy, transmission electron microscopy and X-ray photoelectron spectroscopy measurements are carried out to determine the crystal structures, morphologies, particle sizes and chemical valence states of the resulting products. Rietveld refinement confirms that Ca-doped Li2FeSiO4 has a monoclinic P21/n structure and that a Ca cation occupies the Fe site in the Li2FeSiO4 lattice. The grain size of Ca-doped Li2FeSiO4 is approximately 20
16 March 2018
The electronic spectra and the structures of the individual copper(II) chloride and bromide complexes in acetonitrile according to steady-state absorption spectroscopy and DFT/TD-DFT calculations
Publication date: 16 March 2018
Source:Chemical Physics, Volume 503 Author(s): Pavel K. Olshin, Olesya S. Myasnikova, Maria V. Kashina, Artem O. Gorbunov, Nikita A. Bogachev, Viktor O. Kompanets, Sergey V. Chekalin, Sergey A. Pulkin, Vladimir A. Kochemirovsky, Mikhail Yu. Skripkin, Andrey S. Mereshchenko The results of spectrophotometric study and quantum chemical calculations for copper(II) chloro- and bromocomplexes in acetonitrile are reported. Electronic spectra of the individual copper(II) halide complexes were obtained in a wide spectral range 200–2200
16 March 2018
Spontaneous polyiodide formation by unbalancing of charge in room-temperature ionic liquid-lithium salt solutions
Publication date: 16 March 2018
Source:Chemical Physics, Volume 503 Author(s): Hiroaki Kishimura, Masami Aono, Yoshiki Kyuko, Shoki Nagaya, Shu Koyama, Hiroshi Abe Spontaneous formations of polyiodides, I m
16 March 2018
Electron impact excitation of the merocyanine molecule in the gas phase
Publication date: 16 March 2018
Source:Chemical Physics, Volume 503 Author(s): A.V. Kulinich, A.A. Ishchenko, I.N. Kukhta, L.K. Mitryukhin, S.M. Kazakov, A.V. Kukhta Electronic transitions in a merocyanine dye were studied in the gas phase using electron energy loss spectroscopy and compared with the optical absorption spectra. It was found that the most intense band of the S1
16 March 2018
Influence of excitons interaction with charge carriers on photovoltaic parameters in organic solar cells
Publication date: 16 March 2018
Source:Chemical Physics, Volume 503 Author(s): Damian G
16 March 2018
Quantum dynamics modeled by interacting trajectories
Publication date: 16 March 2018
Source:Chemical Physics, Volume 503 Author(s): L. Cruz-Rodr
16 March 2018
New insights in low-energy electron-fullerene interactions
Publication date: 16 March 2018
Source:Chemical Physics, Volume 503 Author(s): Alfred Z. Msezane, Zineb Felfli The robust Regge-pole methodology has been used to probe for long-lived metastable anionic formation in C n (n
16 March 2018
Numerical analysis of the photo-injection time-of-flight curves in molecularly doped polymers
Publication date: 16 March 2018
Source:Chemical Physics, Volume 503 Author(s): A.P. Tyutnev, R. Sh. Ikhsanov, V.S. Saenko, D.V. Nikerov We have performed numerical analysis of the charge carrier transport in a specific molecularly doped polymer using the multiple trapping model. The computations covered a wide range of applied electric fields, temperatures and most importantly, of the initial energies of photo injected one-sign carriers (in our case, holes). Special attention has been given to comparison of time of flight curves measured by the photo-injection and radiation-induced techniques which has led to a problematic situation concerning an interpretation of the experimental data. Computational results have been compared with both analytical and experimental results available in literature.

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6 March 2018
Relationship between the anomalous diffusion and the fractal dimension of the environment
Publication date: 16 March 2018
Source:Chemical Physics, Volume 503 Author(s): Alexey Zhokh, Andrey Trypolskyi, Peter Strizhak In this letter, we provide an experimental study highlighting a relation between the anomalous diffusion and the fractal dimension of the environment using the methanol anomalous transport through the porous solid pellets with various pores geometries and different chemical compositions. The anomalous diffusion exponent was derived from the non-integer order of the time-fractional diffusion equation that describes the methanol anomalous transport through the solid media. The surface fractal dimension was estimated from the nitrogen adsorption isotherms using the Frenkel-Halsey-Hill method. Our study shows that decreasing the fractal dimension leads to increasing the anomalous diffusion exponent, whereas the anomalous diffusion constant is independent on the fractal dimension. We show that the obtained results are in a good agreement with the anomalous diffusion model on a fractal mesh.

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6 March 2018
Editorial Board
Publication date: 6 March 2018
Source:Chemical Physics, Volume 502

6 March 2018
Correlation between the size and the magnetic properties of Ag2+ clusters loaded on ceria surface and their catalytic performance in the total oxidation of propylene. EPR study
Publication date: 6 March 2018
Source:Chemical Physics, Volume 502 Author(s): Sara Hany, Mira Skaf, Samer Aouad, C
6 March 2018
Magnetic modulation of the unbraiding dynamics of pairs of DNA molecules to model the system as an intermittent oscillator
Publication date: 6 March 2018
Source:Chemical Physics, Volume 502 Author(s): Carlos J. Mart
6 March 2018
CO oxidation on AlAu nano-composite systems
Publication date: 6 March 2018
Source:Chemical Physics, Volume 502 Author(s): C. Rajesh, C. Majumder Using first principles method we report the CO oxidation behaviour of AlAu nano-composites in three different size ranges: Al6Au8, Al13Au42 and a periodic slab of AlAu(1
6 March 2018
Exploration for the stabilities of CHN7 and CN7
6 March 2018
Angle dependence in slow photon photocatalysis using TiO2 inverse opals
Publication date: 6 March 2018
Source:Chemical Physics, Volume 502 Author(s): Mariano Curti, Gonzalo Zvitco, Mar
6 March 2018
Possible influence of the Kuramoto length in a photo-catalytic water splitting reaction revealed by Poisson–Nernst–Planck equations involving ionization in a weak electrolyte
Publication date: 6 March 2018
Source:Chemical Physics, Volume 502 Author(s): Yohichi Suzuki, Kazuhiko Seki We studied ion concentration profiles and the charge density gradient caused by electrode reactions in weak electrolytes by using the Poisson–Nernst–Planck equations without assuming charge neutrality. In weak electrolytes, only a small fraction of molecules is ionized in bulk. Ion concentration profiles depend on not only ion transport but also the ionization of molecules. We considered the ionization of molecules and ion association in weak electrolytes and obtained analytical expressions for ion densities, electrostatic potential profiles, and ion currents. We found the case that the total ion density gradient was given by the Kuramoto length which characterized the distance over which an ion diffuses before association. The charge density gradient is characterized by the Debye length for 1:1 weak electrolytes. We discuss the role of these length scales for efficient water splitting reactions using photo-electrocatalytic electrodes.

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6 March 2018
Molecular mechanism of melting of a helical polymer crystal: Role of conformational order, packing and mobility of polymers
Publication date: 6 March 2018
Source:Chemical Physics, Volume 502 Author(s): Ramesh Cheerla, Marimuthu Krishnan The molecular mechanism of melting of a superheated helical polymer crystal has been investigated using isothermal-isobaric molecular dynamics simulation that allows anisotropic deformation of the crystal lattice. A detailed microscopic analysis of the onset and progression of melting and accompanying changes in the polymer conformational order, translational, and orientation order of the solid along the melting pathway is presented. Upon gradual heating from room temperature to beyond the melting point at ambient pressure, the crystal exhibits signatures of premelting well below the solid-to-liquid melting transition at the melting point. The melting transition is manifested by abrupt changes in the crystal volume, lattice energy, polymer conformation, and dynamical properties. In the premelting stage, the crystal lattice structure and backbone orientation of the polymer chains are retained but with the onset of weakening of long-range helical order and interchain packing of polymers perpendicular to the fibre axis of the crystal. The premelting also marks the onset of conformational defects and anisotropic solid-state diffusion of polymers along the fibre axis. The present study underscores the importance of the interplay between intermolecular packing, interactions, and conformational dynamics at the atomic level in determining the macroscopic melting behavior of polymer crystals.

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6 March 2018
NMT – A new individual ion counting method: Comparison to a Faraday cup
Publication date: 6 March 2018
Source:Chemical Physics, Volume 502 Author(s): Michael Burton, Boris Gorbunov Two sample detectors used to analyze the emission from Gas Chromatography (GC) columns are the Flame Ionization Detector (FID) and the Electron Capture Detector (ECD). Both of these detectors involve ionization of the sample molecules and then measuring electric current in the gas using a Faraday cup. In this paper a newly discovered method of ion counting, Nanotechnology Molecular Tagging (NMT) is tested as a replacement to the Faraday cup in GCs. In this method the effective physical volume of individual molecules is enlarged up to 1 billion times enabling them to be detected by an optical particle counter. It was found that the sensitivity of NMT was considerably greater than the Faraday cup. The background in the NMT was circa 200
6 March 2018
Exceptional second harmonic generation responses, switchable dielectric behaviours, and ferroelectric property in an adduct of hexamethylene-tetramine·bisnopinic acid
Publication date: 6 March 2018
Source:Chemical Physics, Volume 502 Author(s): Chang-Shan Yang, Yu-Hui Tan, Chang-Feng Wang, Shao-Peng Chen, Bin Wang, He-Rui Wen, Yun-Zhi Tang Most reversible phase transitions undergo transformations from high symmetry with non-active second harmonic generation (SHG) above T c to low symmetry with active SHG below T c (T c refers the phase transition temperature). Here we display a new adduct of hexamethylenetetramine·bisnopinic acid, 1, which exhibits an abnormal phase transition from a low symmetrical structure with strong SHG responses above 235
6 March 2018
Anomalous phase behavior of excess iodide in room-temperature ionic liquid: 1-methyl-3-propylimidazolium iodide
Publication date: 6 March 2018
Source:Chemical Physics, Volume 502 Author(s): Hiroshi Abe, Hiroaki Kishimura, Masami Aono Phase diagrams of room-temperature ionic liquid (RTIL), polyiodides, were obtained by simultaneous X-ray diffraction and differential scanning calorimetry measurements. The original RTIL is 1-methyl-3-propylimidazolium iodide, [C3mim][I]. By adding iodine to [C3mim][I], polyiodides were formed in the mixtures, which are expressed as [C3mim][I m ]. At both low temperature and high pressure, I3
6 March 2018
Structure evolution of mononuclear tungsten and molybdenum species in the protonation process: Insight from FPMD and DFT calculations
Publication date: 6 March 2018
Source:Chemical Physics, Volume 502 Author(s): Ning Zhang, Haibo Yi, Dewen Zeng, Zhongwei Zhao, Wenlei Wang, Francesca Costanzo In this work, we apply static density functional theory (DFT) calculations, as well as classical and first-principles molecular dynamics (FPMD) simulations, using the free-energy perturbation method to study the protonation ability, active site and structures of W(VI) and Mo(VI) in acidic aqueous solution. Using FPMD simulations, utilizing the pKa's calculation technique, we concluded that the octahedral WO2(OH)2(H2O)2 is the true formula for tungstic acid (H2WO4), and the hydroxyl ligands are the acidic site. This aqueous structure of H2WO4 is analogous to the previously reported structure of molybdic acid (H2MoO4). The FPMD trajectories of the tungstic acid deprotonation show that the mono-protonated monotungstate ion (HWO4
6 March 2018
Ether bond effects in quaternary ammonium and phosphonium ionic liquid-propanol solutions
Publication date: 6 March 2018
Source:Chemical Physics, Volume 502 Author(s): Hiroaki Kishimura, Erica Kohki, Ayumu Nakada, Kentaro Tamatani, Hiroshi Abe The liquid-liquid equilibria (LLE) of quaternary ammonium and phosphonium ionic liquid (IL)-propanol solutions were examined. The ILs contained cations with or without ether bonds; the anion in all the ILs was bis(trifluoromethanesulfonyl)imide (TFSI
6 March 2018
Diffusion and adsorption of dimers on reconstructed Pt(110) surfaces: First principle and EAM studies
Publication date: 6 March 2018
Source:Chemical Physics, Volume 502 Author(s): I. Matrane, M. Mazroui, K. Sbiaai We present a density functional theory (DFT) and embedded atom method (EAM) studies of Pt 2 , Au 2 and AuPt dimers adsorption and diffusion on the clean Pt ( 1 1 0 ) ( 1
6 March 2018
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Source:Chemical Physics, Volume 502

6 March 2018
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Available online 19 February 2018
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Source:Chemical Physics, Volume 502

Available online 19 February 2018
Supersonic Beams of Mixed Gases: A Method for Studying Cold Collisions
Publication date: Available online 19 February 2018
Source:Chemical Physics Author(s): William E. Perreault, Nandini Mukherjee, Richard N. Zare We show that collisions in a single supersonic molecular beam reach characteristic temperatures in the range of a few Kelvin. Experiments have been carried out for mixtures of H2 and HD as well as HD and D2 in a pulsed supersonic expansion. From the measured time-of-flight spectrum, we find that the high velocity edge of the distribution for both species is nearly coincident, but the average speed of the heavier species is slightly greater than the lighter one. By working in the few Kelvin regime, this relatively simple technique reduces the number of partial waves in the collision process, which allows the observation of collision resonances. Additionally, copropagation of scattering partners in a single molecular beam precisely defines the direction of their relative velocity vector, which is essential for the study of stereodynamics.
Available online 16 February 2018
Theoretical studies of the influence of protic and aprotic ionic liquids on the basicity of CaO as a solid base catalyst
Publication date: Available online 19 February 2018
Source:Chemical Physics Author(s): Rahman Zobeydi, Shahrbanoo Rahman Setayesh Proton affinities (PAs) and molecular basicities (GBs) of the CaO cluster and CaO modified with protic and aprotic ionic liquids in the gas phase have been calculated at the DFT/B3LYP level with a 6-311++G (d, p) basis set. The investigations of PAs and GBs in the solution phase have been studied by means of SCRF solvent effect computations using PCM solvation model for water solvent. The influence of the ILs cations and anions on the PA and GB in the gas phase and solution at the same level of theory has been investigated. We also studied the effect of [bmTr][NO3] ionic liquid on the basicity of CaO. The calculations display that this energetic ionic liquid has a high ability to improve the basicity properties of CaO. The molecular electrostatic potential (MEP), valence natural atomic orbital energies (NAO) in the gas phase have been computed.

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14 February 2018
Variance of an anisotropic Bose-Einstein condensate
Publication date: Available online 16 February 2018
Source:Chemical Physics Author(s): Shachar Klaiman, Raphael Beinke, Lorenz S. Cederbaum, Alexej I. Streltsov, Ofir E. Alon The anisotropy of a trap potential can impact the density and variance of a Bose-Einstein condensate (BEC) in an opposite manner. We exemplify this effect for both the ground state and out-of-equilibrium dynamics of structureless bosons interacting by a long-range inter-particle interaction and trapped in a two-dimensional single-well potential. We demonstrate that even when the density of the BEC is, say, wider along the y direction and narrower along the x direction, its position variance can actually be smaller and momentum variance larger in the y direction than in the x direction. This behavior of the variance in a many-particle system is counterintuitive. It suggests using the variance as a tool to characterize the strength of correlations along the y and x directions in a trapped BEC.

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14 February 2018
Editorial Board
Publication date: 14 February 2018
Source:Chemical Physics, Volume 501

14 February 2018
On the solvation of hydronium by carbon dioxide: Structural and infrared spectroscopic study of (H3O+)(CO2)n
Publication date: 14 February 2018
Source:Chemical Physics, Volume 501 Author(s): Jianpeng Yang, Xiangtao Kong, Ling Jiang Hydronium (H3O+) is the smallest member of protonated water. In this work, we use quantum chemical calculations to explore the solvation of H3O+ by adding one CO2 molecule at a time. The effect of stepwise solvation on infrared spectroscopy, structure, and energetics has been systematically studied. It has been found that the first solvation shell of H3O+ is completed at n
14 February 2018
Isosteric heat of water adsorption and desorption in homoionic alkaline-earth montmorillonites
Publication date: 14 February 2018
Source:Chemical Physics, Volume 501 Author(s): M. Belhocine, A. Haouzi, G. Bassou, T. Phou, D. Maurin, J.L. Bantignies, F. Henn The aim of the present work is to study by means of thermodynamic measurements and Infrared spectroscopy, the effect of the interlayer cations on the adsorption–desorption of water in the case of a montmorillonite exchanged with alkaline-earth metals. For the first time, the net isosteric heat of water adsorption and desorption is determined from isotherms recorded at three temperatures. The net isosteric heat is a very useful parameter for getting more insights into the sorption mechanism since it provides information about the sorption energy evolution which can be complementary to that obtained from structural or gravimetric measurements. The homoionic montmorillonite samples are prepared from purification and cationic exchanged in aqueous solution of the raw material, i.e. the reference SWy-2 Wyoming material. XRD at the dry state and elemental chemical analysis confirm that the treatment does not deteriorate the clay structure and yield the expected homoionic composition. The sorption isotherms measured at various temperatures show that the nature of the interlayer, i.e. exchangeable, cation changes the adsorbed/desorbed amount of water molecules for a given water relative pressure. The total amount of water adsorbed at P P
14 February 2018
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14 February 2018
Monolayer adsorption of noble gases on graphene
Publication date: 14 February 2018
Source:Chemical Physics, Volume 501 Author(s): Sidi M. Maiga, Silvina M. Gatica We report our results of simulations of the adsorption of noble gases (Kr, Ar, Xe) on graphene. For Kr, we consider two configurations: supported and free-standing graphene, where atoms are adsorbed only on one or two sides of the graphene. For Ar and Xe, we studied only the case of supported graphene. For the single-side adsorption, we calculated the two-dimensional gas-liquid critical temperature for each adsorbate. We determined the different phases of the monolayers and constructed the phase diagrams. We found two-dimensional incommensurate solid phases for krypton, argon and xenon, and a two-dimensional commensurate solid phase for krypton. For double side adsorption of Kr, we do not see evidence of an ordering transition driven by the interlayer forces.
14 February 2018
A DFT study of the electronic structures and optical properties of (Cr, C) co-doped rutile TiO2
Publication date: 14 February 2018
Source:Chemical Physics, Volume 501 Author(s): Hao Chen, Xuechao Li, Rundong Wan, Sharon Kao-Walter, Ying Lei To get an effective doping model of rutile TiO2, we systematically study geometrical parameters, density of states, electron densities, dielectric functions, optical absorption spectra for the pure, C mono-doping, Cr mono-doping and (Cr,C) co-doping rutile TiO2, using density functional calculations. We find that a C doped system presents higher stability under Ti-rich condition, while Cr doped and (Cr,C) co-doped systems are more stable under O-rich condition. For (Cr,C) co-doping situation, the imaginary part of the dielectric function reflects the higher energy absorption efficiency for incident photons. Moreover, co-doping system exhibits much bigger red-shift of optical absorption edge compared with Cr/C single doping systems, because of the great reduction of the direct band gap. The calculated optical absorption spectra show that the (Cr,C) co-doping rutile TiO2 has higher photocatalytic activity in the visible light region.

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14 February 2018
Recognition of anions using urea and thiourea substituted calixarenes: A density functional theory study of non-covalent interactions
Publication date: 14 February 2018
Source:Chemical Physics, Volume 501 Author(s): Mohd Athar, Mohsin Y. Lone, Prakash C. Jha Designing of new calixarene receptors for the selective binding of anions is an age-old concept; even though expected outcomes from this field are at premature stage. Herein, we have performed quantum chemical calculations to provide structural basis of anion binding with urea and thiourea substituted calixarenes (1, 2, and 3). In particular, spherical halides (F
14 February 2018
Adsorption studies of trimethyl amine and n-butyl amine vapors on stanene nanotube molecular device – A first-principles study
Publication date: 14 February 2018
Source:Chemical Physics, Volume 501 Author(s): R. Bhuvaneswari, V. Nagarajan, R. Chandiramouli The stanene nanotube is designed and used for the detection of trimethyl amine (TMA) and n-butyl amine (n-BA) vapors, which is investigated using first-principles study. The electronic properties of bare stanene nanotube and the adsorption properties of TMA and n-BA molecules are studied using density functional theory with non-equilibrium Green’s function. Moreover, the device density of states shows the shift in the peak maxima upon adsorption of TMA and n-BA molecules on to the stanene nanotube. The variation in the flow of electron is noticed upon adsorption of TMA and n-BA molecules in the transmission spectrum of stanene nanotube. I-V characteristics clearly confirm the variation in the current upon adsorption of TMA and n-BA molecules. The findings of the study clearly suggest that the stanene nanotube molecular device can be used for the detection of trace levels of TMA and n-BA molecules present in the atmosphere.

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14 February 2018
Analysis of paramagnetic 3d ions (Cr3+ and Fe3+) centers in fluoroelpasolite Cs2NaGaF6 crystal by both DFT and SPM calculations
Publication date: 14 February 2018
Source:Chemical Physics, Volume 501 Author(s): D. Erbahar, Y. Em
14 February 2018
Stark shift of impurity doped quantum dots: Role of noise
Publication date: 14 February 2018
Source:Chemical Physics, Volume 501 Author(s): Sk. Md. Arif, Aindrila Bera, Anuja Ghosh, Manas Ghosh Present study makes a punctilious investigation of the profiles of Stark shift (SS) of doped GaAs quantum dot (QD) under the supervision of Gaussian white noise. A few physical parameters have been varied and the consequent variations in the SS profiles have been monitored. The said physical parameters comprise of magnetic field, confinement potential, dopant location, dopant potential, noise strength, aluminium concentration (only for Al x Ga 1 - x As alloy QD), position-dependent effective mass (PDEM), position-dependent dielectric screening function (PDDSF), anisotropy, hydrostatic pressure (HP) and temperature. The SS profiles unfurl interesting features that heavily depend upon the particular physical quantity concerned, presence/absence of noise and the manner (additive/multiplicative) noise enters the system. The study highlights feasible means of maximizing SS of doped QD in presence of noise by suitable adjustment of several control parameters. The study deems importance in view of technological applications of QD devices where noise plays some prominent role.

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14 February 2018
Reaction mechanism and kinetics of the degradation of terbacil initiated by OH radical – A theoretical study
Publication date: 14 February 2018
Source:Chemical Physics, Volume 501 Author(s): S. Ponnusamy, L. Sandhiya, K. Senthilkumar The reaction of terbacil with OH radical is studied by using electronic structure calculations. The reaction of terbacil with OH radical is found to proceed by H-atom abstraction, Cl-atom abstraction and OH addition reactions. The initially formed alkyl radical will undergo atmospheric transformation in the presence of molecular oxygen leading to the formation of peroxy radical. The reaction of peroxy radical with other atmospheric oxidants, such as HO2 and NO radicals is studied. The rate constant is calculated for the H-atom abstraction reactions over the temperature range of 200–1000
14 February 2018
Stretched-to-compressed-exponential crossover observed in the electrical degradation kinetics of some spinel-metallic screen-printed structures
Publication date: 14 February 2018
Source:Chemical Physics, Volume 501 Author(s): V. Balitska, O. Shpotyuk, M. Brunner, I. Hadzaman Thermally-induced (170
14 February 2018
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14 February 2018
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