Journal Sciences News
Mutation Research, Reviews in Mutation Research
26 June 2018
Study on adjacent radicals short contact interaction, spin density, overlap integral and strong anti-ferromagnetic coupling strength
Publication date: 26 June 2018
Source:Chemical Physics, Volume 510 Author(s): Lu-Yi Zheng, Yan-Hui Chi, Jing-Min Shi, Cheng-Cheng Zhang, De-Zhan Chen Through theoretical calculations and magnetostructural study of nine radical compounds that exhibit strong anti-ferromagnetic coupling strength, it is revealed preliminarily that the overlap integral between adjacent radicals short contact atoms is relevant to associated strong anti-ferromagnetic coupling strength. It is also confirmed that spin density and overlap integral between adjacent radical short contact atoms are the two major factors that dominate intermolecular strong anti-ferromagnetic coupling strength. The study also reveals that the factor of the overlap integral can replace the factors of both interatomic short contact distance and slippage degrees of
26 June 2018
Facile room temperature synthesis of multifunctional CTAB coated gold nanoparticles
Publication date: 26 June 2018
Source:Chemical Physics, Volume 510 Author(s): Ameer Abdullah, Maimoona Altaf, Hafsa Iktihar Khan, Gohar Ali Khan, Waqas Khan, Awais Ali, Arshad Saleem Bhatti, Sajid Ullah Khan, Waqqar Ahmed We report a facile single-step method for the room-temperature synthesis of gold nanoparticles (Au-NPs) coated with cationic surfactant, Cetyltrimethylammoniumbromide (CTAB). Au-NPs were synthesized simply by reducing HAuCl4 by ascorbic acid in a high pH reaction medium. The size and yield of the synthesized Au-NPs depended on the CTAB concentration in the solution. It was observed that the lower concentrations of CTAB led to the synthesis of Au-NPs of smaller size. Furthermore, we have seen that the conversion of Au precursor into Au-NPs was more efficient for samples prepared with lower concentrations of CTAB. However, NPs synthesized with CTAB concentrations below the second critical micelle concentration (cmc) showed high size dispersion. The CTAB coated Au-NPs exhibited excellent surface enhanced Raman scattering (SERS) and catalytic properties. In particular, they showed great potential for the catalytic degradation of both azo and non-azo dyes, and trace detection of both fluorescent and non-fluorescent molecules.
26 June 2018
High surface area TiO2/SBA-15 nanocomposites: Synthesis, microstructure and adsorption-enhanced photocatalysis
Publication date: 26 June 2018
Source:Chemical Physics, Volume 510 Author(s): J.Q. Wei, X.J. Chen, P.F. Wang, Y.B. Han, J.C. Xu, B. Hong, H.X. Jin, D.F. Jin, X.L. Peng, J. Li, Y.T. Yang, H.L. Ge, X.Q. Wang Mesoporous SBA-15 was used to anchor TiO2 nanoparticles into the mesopores to form high surface area TiO2/SBA-15 nanocomposites, and then the influence of mesoporous-structure on the photocatalytic performance was investigated. TiO2/SBA-15 nanocomposites possessed the high specific surface area and appropriate pore size, indicating the excellent adsorption performance. TiO2/SBA-15 nanocomposites exhibited the higher photocatalytic activity to degrade dyes (methylene blue: MB) than TiO2 (removing SBA-15), which should attributed to the excellent adsorption performance of the nanocomposites. MB was absorbed to form the higher concentration near TiO2/SBA-15 photocatalysts, and the photocatalytic degradation for MB was improved.

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26 June 2018
Two-photon absorption spectroscopy using intense phase-chirped entangled beams
Publication date: 26 June 2018
Source:Chemical Physics, Volume 510 Author(s): Ji
31 May 2018
Substituent effects on furan-phenylene copolymer for photovoltaic improvement: A density functional study
Publication date: 26 June 2018
Source:Chemical Physics, Volume 510 Author(s): Nuttaporn Janprapa, Viwat Vchirawongkwin, Chinapong Kritayakornupong The structural, electronic and photovoltaic properties of furan-phenylene copolymer ((Fu-co-Ph)4) and its derivatives were evaluated using density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The calculated band gaps of pristine furan and phenylene are in good agreement with the available experimental data. The lower band gap value of 2.72
31 May 2018
Editorial Board
Publication date: 31 May 2018
Source:Chemical Physics, Volume 508

31 May 2018
Solvent induced fluorescence enhancement of graphene oxide studied by ultrafast spectroscopy
Publication date: 31 May 2018
Source:Chemical Physics, Volume 508 Author(s): Litao Zhao, Jinquan Chen, Xiaoxiao He, Xiantong Yu, Shujun Yan, Sanjun Zhang, Haifeng Pan, Jianhua Xu Femtosecond transient absorption (TA) spectroscopy combined with picosecond time resolved fluorescence (TRF) were used to reveal the fluorescence kinetics of graphene oxide (GO) in water, ethanol and water-ethanol mixtures. Size-independent fluorescence of GO were observed in water, and pH-dependent fluorescence spectra could be fitted well by a triple emission relaxation with peaks around 440
31 May 2018
Structural transformations of 3-fluoro and 3-fluoro-4-methoxy benzaldehydes under cryogenic conditions: A computational and low temperature infrared spectroscopy investigation
Publication date: 31 May 2018
Source:Chemical Physics, Volume 508 Author(s): G. Ogruc Ildiz, J. Konarska, R. Fausto Structural transformations of 3-fluorobenzaldehyde (C7H5FO; 3FBA) and 3-fluoro-4-methoxybenzaldehyde (C8H7FO2; 3F4MBA), taking place in different solid phase environments and at low temperature, were investigated by infrared spectroscopy, complemented by quantum chemistry calculations undertaken at the DFT(B3LYP)/6–311++G(d,p) level of approximation. The studied compounds were isolated from gas phase into cryogenic inert matrices (Ar, Xe), allowing to characterize their equilibrium conformational composition in gas-phase at room temperature. In both cases, two conformers differing by the orientation of the aldehyde moiety (with the carbonyl aldehyde bond cis or trans in relation to the aromatic ring fluorine substituent) were found to coexist, with the cis conformer being slightly more populated than the trans form. In situ narrowband UV irradiation of the as-deposited matrices led either to preferential isomerization of the cis conformer into the trans form or decarbonylation of both conformers, depending on the used excitation wavelength. Deposition of the vapours of 3F4MBA only, onto the cold (15
31 May 2018
DFT studies for three Cu(II) coordination polymers: Geometrical and electronic structures, g factors and UV–visible spectra
Publication date: 31 May 2018
Source:Chemical Physics, Volume 508 Author(s): Chang-Chun Ding, Shao-Yi Wu, Yong-Qiang Xu, Li-Na Wu, Li-Juan Zhang This work presents a systematic density functional theory (DFT) study for geometrical and electronic structures, g factors and UV–vis spectra of three Cu(II) coordination polymers (CPs) [Cu(XL)(NO3)2]n (1), {[Cu(XL)(4,4
31 May 2018
Transitions energies, optical oscillator strengths and partial potential energy surfaces of inner-shell states of water clusters
Publication date: 31 May 2018
Source:Chemical Physics, Volume 508 Author(s): Bruno N.C. Ten
31 May 2018
Self assembly and gelation in solutions of chiral N-trifluoroacetylated
31 May 2018
The Lord Armstrong's experiment in the view of band theory of liquid water
Publication date: 31 May 2018
Source:Chemical Physics, Volume 508 Author(s): Alexander Shimkevich Liquid water considered in the band theory differs from the ice by localization of electrons in “tails” of the allowed energy bands separated by the wide band gap which defines electrochemical properties of water by means of the allowed energy levels above the middle of the band gap,
31 May 2018
Computational design of a light-driven imine-based motor with bulky chiral stator
Publication date: 31 May 2018
Source:Chemical Physics, Volume 508 Author(s): Yoshiaki Amatatsu A light-driven imine-based motor with bulky chiral stator has been computationally designed by investigation of the topographical features of the potential energy surfaces. The electronically excited model imine with a P-helical trans form directly goes to the conical intersection (CIX) in S1 on the downhill surface with respect to the CN torsion. After electronic relaxation into S0 around CIX with a double cone topography, the model imine goes to another P-helical cis-imine without any trap in the M-helical region through the CN torsion. Thereby, the full rotary process of the imine-based motor consists of two fast photochemical steps of (P)-trans
31 May 2018
RETRACTED: “Theoretical study of electronic properties and isotope effects in the UV absorption spectrum of disulfur”
Publication date: 31 May 2018
Source:Chemical Physics, Volume 508 Author(s): Karolis Sarka, Sebastian O. Danielache, Alexey Kondorskiy, Shinkoh Nanbu
31 May 2018
Graphical abstract TOC
Publication date: 31 May 2018
Source:Chemical Physics, Volume 508

Available online 19 May 2018
Graphical abstract TOC
Publication date: 31 May 2018
Source:Chemical Physics, Volume 508

Available online 19 May 2018
The Excited-State Structure and Photophysics of Isolated Acenaphthylene
Publication date: Available online 19 May 2018
Source:Chemical Physics Author(s): Marco Flock, Max-Philipp Herbert, Ingo Fischer We report a picosecond time-resolved photoionization and photoelectron spectroscopic study of acenaphthylene, C12H8 in a free jet. The origin for the A 1B2 (S1)
Available online 16 May 2018
Solvent mediated Catalysis and Proton-Shuttling in the Formation of 3-Methylphthalide from a Ketene Intermediate
Publication date: Available online 19 May 2018
Source:Chemical Physics Author(s): O. Weingart, B. Reschke, C.M. Marian Photoexcitation of o-acetylbenzaldehyde (oABA) in acetonitrile yields, via photoinduced intramolecular hydrogen transfer, the lactone 3-methylphthalide (3MP) with a quantum yield of ca. 0.3. Femtosecond stimulated Raman spectroscopy (FSRS) measurements revealed the formation of a Z-ketene-enol ground state intermediate during this process ca. 2-3 ps after excitation [Phys. Chem. Chem. Phys. 2015, 7, 376]. UV traces furthermore indicate the occurrence of a cyclic enol form shortly before the reaction proceeds towards the lactone. To obtain insight into the reaction mechanism and to clarify the potential role of a cyclic enol, we have identified stationary points along the oABA – 3MP ground-state reaction path with DFT methods applying implicit/explicit solvation models. The computations show that the reaction can efficiently proceed with or without involvement of the cyclic enol by a) catalysis through traces of water in the solvent or b) directly via acetonitrile proton shuttling.

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Available online 15 May 2018
Resolution along both infrared and visible frequency axes in second-order Fourier-transform vibrational sum-frequency generation spectroscopy
Publication date: Available online 16 May 2018
Source:Chemical Physics Author(s): Maksim Grechko, Michael Schleeger, Mischa Bonn Vibrational sum frequency generation (SFG) spectroscopy is a versatile technique in surface science, which enables the study of physical and chemical properties of interfaces at the molecular scale. This technique reliably measures molecular vibrational resonances. However, utilization of the SFG spectroscopy in its conventional implementation to reveal correlations between vibrational and electronic resonances at interfaces meets substantial practical limitations. The limitations can, in principle, be overcome by using Fourier-transform SFG (FT SFG) spectroscopy and resolving both frequency axes for the second-order nonlinear optical susceptibility. Here, we experimentally demonstrate this approach using two model systems, quartz and a decanoic acid monolayer at the water/air interface. Implementation of the FT SFG spectroscopy requires heterodyne detection and, thus, the technique can provide the phase-resolved response of molecular resonances. To this end, we develop the phasing procedure for this spectroscopy.
Available online 15 May 2018
Influence of various parameters on the performance of superior PFPE-oil-based ferrofluids
Publication date: Available online 15 May 2018
Source:Chemical Physics Author(s): Fang Chen, Ying Liu, Zhaoqiang Yan Perfluoropolyether acids (PFPE-acids) were used to coat Fe3O4 magnetic nanoparticles after the chemical co-precipitation of iron (II & III) salts, following which the well-coated nanoparticles were dispersed in PFPE-oil for preparing superior ferrofluids, especially with high temperature resistance. A thermogravimetric analyzer, transmission electron microscope, vibrating sample magnetometer, X-ray diffractometer, and Fourier transform infrared spectrometer were used to investigate the influences of various factors, such as the chain length, dosage of the PFPE-acids, and pH of the precursor solution, on the performance of the nanoparticles and ferrofluids. Results showed that the coated PFPE-acids did not change the Fe3O4 phase, but had an effect on the nanoparticle size and the size distribution. The PFPE-acids were chemically adsorbed on the surface of the nanoparticles via the COO- electronegative functional groups. The longer-chain-length PFPE-acids adsorbed on the Fe3O4 nanoparticles better at high temperatures, whereas the excessively long-chain-length PFPE-acids could hardly be adsorbed. The pH of the precursor solution had a significant effect on the coating of the nanoparticles: the PFPE-acids could not be adsorbed on the nanoparticles when the pH was too high, whereas the nanoparticles presented the disadvantage of corrosion when the pH was too low; the best adsorption was for pH between 6 and 6.5. The dosage of the PFPE-acids could not be in excess or deficient, else it would affect the stability of the ferrofluids, and the optimum value was found to be
Available online 14 May 2018
Effect of electric field on thermodynamic properties of confined molecules
Publication date: Available online 15 May 2018
Source:Chemical Physics Author(s): Sonia Lumb, Shalini Lumb, Vinod Prasad, Dominique Sugny A detailed study of electric field effect on the thermodynamic properties namely: partition function, free energy, internal energy, entropy and specific heat of a spatially confined diatomic molecule has been presented. The molecule undertaken for study is LiH, as this molecule under confinement has recently received a lot of attention. The confinement is spherical hard wall potential. The rotational spectra for ground vibrational level and matrix elements of the form
11 May 2018
Determination of Hansen Solubility Parameters of Ionic Liquids Using Double-Sphere Type of Hansen Solubility Sphere Method
Publication date: Available online 14 May 2018
Source:Chemical Physics Author(s): Yusuke Agata, Hideki Yamamoto The Hansen solubility parameters (HSPs) of eight ionic liquids with different combinations of cations and anions were calculated. The Hansen solubility sphere method was used to calculate the HSPs from experimental data on the solubility of the ionic liquids in organic solvents. The double-sphere method rather than the typical single-sphere method was used. In the double-sphere method, the high-polarity side represents an ionic domain and the nonpolar side represents a neutral domain. The value of the center of each sphere is assumed to be the HSP of each domain. Our calculation results confirmed the positions of the double-spheres for each ionic liquid and revealed a dependence on the types of cation and anion.

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11 May 2018
Editorial Board
Publication date: 11 May 2018
Source:Chemical Physics, Volume 507

11 May 2018
Numerical simulation of electroosmotic flow in rough microchannels using the lattice Poisson-Nernst-Planck methods
Publication date: 11 May 2018
Source:Chemical Physics, Volume 507 Author(s): Reza Kamali, Mohsen Nasiri Soloklou, Hooman Hadidi In this study, coupled Lattice Boltzmann method is applied to solve the dynamic model for an electroosmotic flow and investigate the effects of roughness in a 2-D flat microchannel. In the present model, the Poisson equation is solved for the electrical potential, the Nernst– Planck equation is solved for the ion concentration. In the analysis of electroosmotic flows, when the electric double layers fully overlap or the convective effects are not negligible, the Nernst-Planck equation must be used to find the ionic distribution throughout the microchannel. The effects of surface roughness height, roughness interval spacing and roughness surface potential on flow conditions are investigated for two different configurations of the roughness, when the EDL layers fully overlap through the microchannel. The results show that in both arrangements of roughness in homogeneously charged rough channels, the flow rate decreases by increasing the roughness height. A discrepancy in the mass flow rate is observed when the roughness height is about 0.15 of the channel width, which its average is higher for the asymmetric configuration and this difference grows by increasing the roughness height. In the symmetric roughness arrangement, the mass flow rate increases until the roughness interval space is almost 1.5 times the roughness width and it decreases for higher values of the roughness interval space. For the heterogeneously charged rough channel, when the roughness surface potential
11 May 2018
Tautomeric preferences of the cis and trans isomers of axitinib
Publication date: 11 May 2018
Source:Chemical Physics, Volume 507 Author(s): M. Saeed Mirzaei, Avat Arman Taherpour The tautomeric preferences of axitinib, a potent anticancer drug, as tyrosine kinase inhibitor have been investigated using quantum chemical calculations and docking methods. The energy differences between the two tautomers of trans-isomer are around 4 and 3
11 May 2018
A DFT study on the enthalpies of thermite reactions and enthalpies of formation of metal composite oxide
Publication date: 11 May 2018
Source:Chemical Physics, Volume 507 Author(s): Yu-ying Zhang, Meng-jie Wang, Chun-ran Chang, Kang-zhen Xu, Hai-xia Ma, Feng-qi Zhao The standard thermite reaction enthalpies (
11 May 2018
Entangled photons from single atoms and molecules
Publication date: 11 May 2018
Source:Chemical Physics, Volume 507 Author(s): Bengt Nord
11 May 2018
Hydrogen bonding between hydrides of the upper-right part of the periodic table
Publication date: 11 May 2018
Source:Chemical Physics, Volume 507 Author(s): Matja
11 May 2018
An investigation about the structures, thermodynamics and kinetics of the formic acid involved molecular clusters
Publication date: 11 May 2018
Source:Chemical Physics, Volume 507 Author(s): Rui Zhang, Shuai Jiang, Yi-Rong Liu, Hui Wen, Ya-Juan Feng, Teng Huang, Wei Huang Despite the very important role of atmospheric aerosol nucleation in climate change and air quality, the detailed aerosol nucleation mechanism is still unclear. Here we investigated the formic acid (FA) involved multicomponent nucleation molecular clusters including sulfuric acid (SA), dimethylamine (DMA) and water (W) through a quantum chemical method. The thermodynamics and kinetics analysis was based on the global minima given by Basin-Hopping (BH) algorithm coupled with Density Functional Theory (DFT) and subsequent benchmarked calculations. Then the interaction analysis based on ElectroStatic Potential (ESP), Topological and Atomic Charges analysis was made to characterize the binding features of the clusters. The results show that FA binds weakly with the other molecules in the cluster while W binds more weakly. Further kinetic analysis about the time evolution of the clusters show that even though the formic acid’s weak interaction with other nucleation precursors, its effect on sulfuric acid dimer steady state concentration cannot be neglected due to its high concentration in the atmosphere.
11 May 2018
Comparison of atmospheric reactions of NH3 and NH2 with hydroxyl radical on the singlet, doublet and triplet potential energy surfaces, kinetic and mechanistic study
Publication date: 11 May 2018
Source:Chemical Physics, Volume 507 Author(s): Morteza Vahedpour, Hamed Douroudgari, Sheida Afshar, Somaie Asgharzade The NH2
11 May 2018
Graphical abstract TOC
Publication date: 11 May 2018
Source:Chemical Physics, Volume 507

Available online 10 May 2018
Graphical abstract TOC
Publication date: 11 May 2018
Source:Chemical Physics, Volume 507

Available online 8 May 2018
Optimized unoccupied single-particle functions in the (multi-layer) multi-configurational time-dependent Hartree approach
Publication date: Available online 10 May 2018
Source:Chemical Physics Author(s): Uwe Manthe The multi-configurational time-dependent Hartree (MCTDH) approach and its multi layer-extension facilitate accurate high-dimensional quantum dynamics simulations. Its numerical efficiency results from the use of optimized basis sets consisting of self-adapting time-dependent single-particle functions (SPFs). While the propagation of occupied SPFs is determined by the MCTDH equations of motion derived from the Dirac-Frenkel variational principle, optimal choices for the unoccupied SPFs can not be obtained from a time-local variational principle. Equations defining optimal unoccupied SPFs have recently been derived by analyzing the time-dependence of the single-particle density matrices up to second order. However, this work has been restricted to analytical derivations and a simple numerical test. The present article continues this research and presents numerically efficient schemes for the calculation of optimal and approximately optimal unoccupied SPFs.
Available online 8 May 2018
Modelling the Non-radiative Singlet Excited State Isomerization of Diphenyl-Acetylene: A Vibronic Coupling Model
Publication date: Available online 8 May 2018
Source:Chemical Physics Author(s): Christopher Robertson, G.A. Worth Tolane (diphenyl-acetylene) is the smallest component of macromolecular arrays known as dendrimers that have interesting energy transport properties after photo-excitation. In this paper, a vibronic coupling Hamiltonian is set up to describe the initial internal conversion of this molecule. The calculated absorption spectrum is in good agreement with experiment, with the ordering of states and energies from MRCI-DFT calculation. The focus of the study is the pathway for photo-excited isomerisation from the linear geometry at the Frank-Condon point to a trans- structure. The model shows that the origin of the excited-state minimum for the trans-isomer is due to stabilisation of a high lying state. Quantum dynamics calculations using the MCTDH algorithm show the model agrees with experiment that isomerisation only occurs at high temperature. It also suggests that internal conversion to the S1 global minima happens via second order coupling terms, which can explain the observed picosecond timescales.

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Available online 7 May 2018
Crossover Equation of State of a Multi-Component Fluid Mixture in The Vicinity of Liquid-Vapor Critical Points
Publication date: Available online 8 May 2018
Source:Chemical Physics Author(s): M.Yu. Belyakov, V.D. Kulikov, A.R. Muratov, V.P. Voronov

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Available online 2 May 2018
Importance of the lowest-lying
Available online 30 April 2018
Optical properties of Meloxicam in the far-infrared spectral region
Publication date: Available online 2 May 2018
Source:Chemical Physics Author(s): Yusuf Samet Aytekin, Mustafa K
Available online 30 April 2018
Insights on the Effect of Different Reverse Micellar Confinements on the Photo-Induced Acidity of Soluble Naphthols: A Detailed Spectroscopic Account
Publication date: Available online 30 April 2018
Source:Chemical Physics Author(s): Sudipta Panja, Deb Kumar Khatua, Prabal Pramanik, Mintu Halder Photophysics and excited-state prototropy of 1-naphthol-2-sulfonic acid (1NpS) and 2-naphthol-3,6-disulfonic acid (2NpDS) are investigated in cationic and reverse micelles (RM). In CTAB their prototropic forms have been converted comparably. This behavior is utilized to estimate the CMC of CTAB (0.85, 0.92 mM with 1NpS, 2NpDS, respectively). Importantly, prototropies and excited-state-proton-transfers (ESPT) are quite different for these molecules. Actually, 1NpS exhibits slow ESPT above CMC, whereas, 2NpDS shows slow ESPT below CMC and above no further change. In cationic RM, these probes show quite comparable fluorescence properties. But, the time-domain analysis reveals that probe molecules behave differently due to their locations. 2NpDS occupies the surfactant-water interface, whereas, 1NpS prefers the core of RM water-pool. Exploration of the excited-state dynamical processes in photoacids can open up avenues to explore vivid details of the immediate environment of the probe. Indeed such studies are very important to model photoinduced aspects of various living systems.

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27 April 2018
Surprisal analysis of the transcriptomic response of the green microalga Chlamydomonas to the addition of acetate during day/night cycles
Publication date: Available online 30 April 2018
Source:Chemical Physics Author(s): R. Willamme, K.A. Bogaert, F. Remacle, C. Remacle Our study aims to find gene pathways that depend on acetate assimilation under diurnal conditions in the microalga Chlamydomonas. We compare the transcriptome of two strains, one control and one mutant deficient for the glyoxylate cycle essential in acetate metabolism, cultivated under day/night cycles with acetate. We apply surprisal analysis, an information-theoretic approach, to the RNA-seq data. Carrying out the analysis on groups of dark and light phase samples separately allows identifying constraints and gene pathways that discriminate between mutant and control samples. Carbon metabolism is the most important in the light phase for the control strain while the dark phase is enriched in cell division pathways. The mutant phenotype includes genes pathways of stress response and autophagy in the two phases. Cell division pathways are found in the light phase and catabolic pathways in the dark phase, highlighting a rewiring of the mutant transcriptome in these cyclic cultivation conditions.

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27 April 2018
Editorial Board
Publication date: 27 April 2018
Source:Chemical Physics, Volume 506

27 April 2018
Resonant heating of Fe3O4 and hemozoin nanoparticles dispersed in D2O by RF excitation of transitions between Zeeman components
Publication date: 27 April 2018
Source:Chemical Physics, Volume 506 Author(s): I.V. Khmelinskii, V.I. Makarov Presently we evaluated the natural relaxation frequency of the spin angular momentum of Fe3O4 and hemozoin superparamagnetic (SP) nanoparticles in D2O solutions in function of the sample temperature. The sample was composed of 1% H2O in D2O with dispersed Fe3O4 or hemozoin nanoparticles at variable number density. The natural relaxation frequencies are in the sub-MHz and MHz range for the Fe3O4 and hemozoin nanoparticles, respectively. We studied resonance heating of the same samples. We found that scanning the external magnetic field strength in a constant-frequency radio-frequency (RF) electromagnetic field, with its magnetic field component perpendicular to the external magnetic field, we obtain resonant heating at the magnetic field strength of 50 or 100
27 April 2018
Mesoporous activated carbon from corn stalk core for lithium ion batteries
Publication date: 27 April 2018
Source:Chemical Physics, Volume 506 Author(s): Yi Li, Chun Li, Hui Qi, Kaifeng Yu, Ce Liang A novel mesoporous activated carbon (AC) derived from corn stalk core is prepared via a facile and effective method which including the decomposition and carbonization of corn stalk core under an inert gas atmosphere and further activation process with KOH solution. The mesoporous activated carbon (AC) is characterized by X-ray diffraction (XRD), Raman spectroscopy, scanning electron microscopy (SEM), transmission electron microscopy (TEM) and Brunauer-Emmett-Teller (BET) measurements. These biomass waste derived from activated carbon is proved to be promising anode materials for high specific capacity lithium ion batteries. The activated carbon anode possesses excellent reversible capacity of 504
27 April 2018
Facilely prepared, N, O-codoped nanosheet derived from pre-functionalized polymer as supercapacitor electrodes
Publication date: 27 April 2018
Source:Chemical Physics, Volume 506 Author(s): Jun Wang, Ting Yang, Zheling Zeng, Shuguang Deng Nitrogen and oxygen codoped carbon nanosheets derived from pre-functionalized polymer were prepared using a facile direct pyrolysis method. The carbon microstructures are tunable with micro- and mesopore size distribution and a large specific surface area (1628.9–2146.1
27 April 2018
Exciton states and optical absorption in core/shell/shell spherical quantum dot
Publication date: 27 April 2018
Source:Chemical Physics, Volume 506 Author(s): D.B. Hayrapetyan, D.A. Baghdasaryan, E.M. Kazaryan, S.I. Pokutnyi, H.A. Sarkisyan The exciton states in core/shell/shell spherical quantum dot with three-dimensional Winternitz–Smorodinsky confinement potential are considered. The problem is discussed in the framework of adiabatic approximation when the heavy hole is situated in the effective potential well caused by the electron. The interband optical transitions caused by incident light polarized in z-direction have been considered in such systems. The oscillator strengths and selection rules for the quantum transitions have been obtained. The ensemble of quantum dots and their size dispersion have been taken into account in the calculations. The Gaussian distribution has been chosen to describe the size dispersion of the core/shell/shell quantum dots thickness. The dependence of the absorption coefficient and photoluminescence spectra on the energy of incident light of interband transitions have been obtained.

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27 April 2018
Thermodynamic and transport properties of nitrogen fluid: Molecular theory and computer simulations
Publication date: 27 April 2018
Source:Chemical Physics, Volume 506 Author(s): A. Eskandari Nasrabad, R. Laghaei Computer simulations and various theories are applied to compute the thermodynamic and transport properties of nitrogen fluid. To model the nitrogen interaction, an existing potential in the literature is modified to obtain a close agreement between the simulation results and experimental data for the orthobaric densities. We use the Generic van der Waals theory to calculate the mean free volume and apply the results within the modified Cohen-Turnbull relation to obtain the self-diffusion coefficient. Compared to experimental data, excellent results are obtained via computer simulations for the orthobaric densities, the vapor pressure, the equation of state, and the shear viscosity. We analyze the results of the theory and computer simulations for the various thermophysical properties.
27 April 2018
Synthesis of hierarchical flower-like Co3O4 superstructure and its excellent catalytic property for ammonium perchlorate decomposition
Publication date: 27 April 2018
Source:Chemical Physics, Volume 506 Author(s): Gang Li, Weiyang Bai Hierarchical flower-like cobalt tetroxide (Co3O4) was successfully synthesized via a facile precipitation method in combination with heat treatment of the cobalt oxalate precursor. The samples were systematically characterized by thermo gravimetric analysis and derivative thermo gravimetric analysis (TGA-DTG), X-ray powder diffraction (XRD), field-emission scanning electron microscopy (FESEM), transmission electron microscopy (TEM) and N2 adsorption-desorption measurements. The results indicate that the as-fabricated Co3O4 exhibits uniform flower-like morphologies with diameters of 8–12
27 April 2018
New assignment of 14N NQR spectral lines for tetrazoles derivatives
Publication date: 27 April 2018
Source:Chemical Physics, Volume 506 Author(s): Sultonazar Mamadazizov, Marina G. Shelyapina, Galina S. Kupriyanova, George V. Mozzhukhin In recent years, considerable interest has been shown in the study of tetrazole derivatives, which attract attention as highly nitrogenous compounds for use as an isosteric substitutes for various functional groups that leads to creation of novel biologically active substances. NQR techniques, being sensitive to the local environment of 14N nuclei, provide great opportunities to study these new substances. To make investigation of complex compounds containing tetrazoles derivatives easier and more reliable a correctly assigned 14N NQR spectra of tetrazoles are required. Here we report on the results of our DFT B3LYP calculations of 14N NQR spectral parameters (quadrupole coupling constant Qcc and the asymmetry parameter of the electric field gradient
27 April 2018
Graphical abstract TOC
Publication date: 27 April 2018
Source:Chemical Physics, Volume 506


Graphical abstract TOC
Publication date: 27 April 2018
Source:Chemical Physics, Volume 506


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