Chemical Physics Letters
Papers 62540
1 page of 6,254 pages (62.5k results)
#2Hua HouH-Index: 1
Last. Baoshan Wang (WHU: Wuhan University)H-Index: 4
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Abstract Thermal decomposition reaction mechanisms and product distributions of vegetable oils were studied using reactive force field (ReaxFF) molecular dynamics (MD) simulations. The initial decomposition process, initiated by ester bond cleavages, followed by decarboxylation reactions and C C bond cleavages, was suggested by monitoring reaction trajectories and supported via QM calculations. The main decomposition products predicted by ReaxFF method were CH4, C2H2, C2H4, C2H6, C3H6, CO2, CO, ...
#1Yongchao Lai (Academy of Medical Sciences, United Kingdom)
#2Hua Shao (Academy of Medical Sciences, United Kingdom)
Last. Jinhua Zhan (SDU: Shandong University)H-Index: 22
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Abstract Raman spectra that reflect the actual interactions of molecular complexes in solution can be obtained in situ, and the dominant intermolecular interactions can be determined via comparison with the calculated Raman spectra of all the possible configurations of the molecular complexes. In this study, we investigated the intermolecular interactions between C6F5Br and SCN− in solution using this method. The dominant intermolecular interaction in this di-molecular complex is identified as a...
#2Sancan Han (USST: University of Shanghai for Science and Technology)H-Index: 1
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Abstract The two-dimensional (2D) hydroxides nanosheets perform excellent electrochemical properties due to their unique layered structure shortening the ion diffusion distance, rich in active sites and various valence states. Herein, bimetal CoFe hydroxides nanosheets (thickness about 60 nm) were synthesized by one-step liquid phase reflux method and spontaneous crystallization into two-dimensional nanosheets with regular hexagons, which showed the highest specific capacitance of 2358.4 F g−1 a...
#1Xiangan Zeng (JLU: Jilin University)H-Index: 1
#2Li Liu (JLU: Jilin University)H-Index: 16
Last. Xiaonian Tang (JLU: Jilin University)
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Abstract La2O3-In2O3 composited beaded nanotubes (LIBNTs) and pure In2O3 nanotubes (INTs) were fabricated via a simple electrospinning method. By means of SEM, XRD and XPS analysis, we determined the surface structure, crystal phase and chemical properties of the materials. By test, we determined that the optimum operating temperature of LIBNTs-based sensor was a low temperature of 128 °C. The test results also revealed that LIBNTs-based sensor has an ultra-sensitive response to formaldehyde (10...
#1Xuhai Hong (Liaoning Normal University)
#2Mu-Hong Hu (Liaoning Normal University)H-Index: 1
Last. Feng Wang (BIT: Beijing Institute of Technology)
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Abstract The formation of plasmon modes of small lithium clusters has been studied using time-dependent density functional theory. The plasmon excitation behavior of linear and three-dimensional lithium clusters are investigated by excitation spectra. For the linear lithium clusters, the excitation behaviors of plasmon modes are investigated along the chain length. The energies and the intensities of excitation peaks well develop in the longitudinal and transverse modes. For the three-dimensiona...
#1Supriya R. Patade (BAMU: Dr. Babasaheb Ambedkar Marathwada University)
#2Deepali D. Andhare (BAMU: Dr. Babasaheb Ambedkar Marathwada University)
Last. K. M. Jadhav (BAMU: Dr. Babasaheb Ambedkar Marathwada University)H-Index: 31
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Abstract Zinc substituted manganese ferrite Mn1-xZnxFe2O4(x = 0.00, 0.20, 0.40, 0.60, 0.80, 1.00) magnetic nanoparticles were synthesized using low cost and environmental friendly co-precipitation method. The structural, infrared and optical properties of synthesized material were characterized by XRD, TEM, FTIR, EDX and UV–Vis spectroscopy respectively. The XRD result confirmed the formation of good crystallization with a single-phase cubic spinel structure and Fd3m space group. Also determined...
Abstract Bi-component MOF/ transition metal oxide hetero-junction prepared by solvothermal strategy is presented as an efficient visible light photocatalyst. The proposed synthesis strategy allows the intimate union of the components which in turn ensures the efficient interfacial charge transfer and consequently leads to the modified apparent bandgap of 2.7 eV. The photocatalytic degradation tests on the model substrate i.e. Rhodamine B exhibits 1st order rate constant (kaap) value of 0.0372 mi...
#1Yinyi Huang (USTB: University of Science and Technology Beijing)
#2Shi-na LiH-Index: 5
Last. Ruixin Ma (USTB: University of Science and Technology Beijing)H-Index: 4
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Abstract SnO2 has recently aroused huge attention as an electron transfer material for planar halide perovskite solar cells. Nevertheless, planar structure devices exhibit significant hysteresis behavior and low optical stability for their considerable trap states and high ultraviolet transmittance. In this study, LiCl was added to the SnO2 electron transport layer. As revealed from the results, adding LiCl could enhance the mobility of SnO2 film and promote the optical stability. Lastly, Li:SnO...
#1Xiuli Cao (Sichuan University)
#2Bingjie Zhang (Sichuan University)
Last. Nanrong Zhao (Sichuan University)H-Index: 4
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Abstract Activity and crowding effect is crucial in conformational change and relevant dynamics of biomolecules in complex environment, which remains a challenging problem. We perform a systematic Langevin simulation to investigate the conformational properties of a flexible polymer in an active bath. Firstly, we modulate both active force and bath particle size to probe the activity-induced polymer swelling. Results indicate a significant crowder size effect. Moreover, polymer conformational ch...
Abstract Herein, density functional theory was used to investigate the zirconium oxide nanotube (SWZNT-c(1 1 1)) as a possible candidate for detection of greenhouse gases such as CFCl3, CO2 and CH4. The results indicate that SWZNT-c(1 1 1) has an energy gap selectivity for the CFCl3 molecule, increasing its electrical conductivity by ~16.17%. This interaction causes a displacement of LUMO energy, causing the SWZNT-c (1 1 1)/CFCl3 hardness (η) complex to have the greatest decrease, proving the gr...
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Computational chemistry
Atomic physics