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  • AIP Publishing  (121)
  • 2020-2024  (121)
  • Asia - CrossAsia  (121)
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  • AIP Publishing  (121)
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  • 2020-2024  (121)
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  • Asia - CrossAsia  (121)
  • 1
    Online Resource
    Online Resource
    Reduction of dimerization tendency due to the decrease in hybridization index by inclusion of 4s and 4p semicore states as valence states in Mo n ( n = 2 − 18) clusters: A first-principles study
    AIP Publishing ; 2021
    In:  Chinese Journal of Chemical Physics Vol. 34, No. 5 ( 2021-10-01), p. 639-648
    Details
    In: Chinese Journal of Chemical Physics, AIP Publishing, Vol. 34, No. 5 ( 2021-10-01), p. 639-648
    Abstract: Owing to the unique structural, electronic, and physico-chemical properties, molybdenum clusters are expected to play an important role in future nanotechnologies. However, their ground states are still under debate. In this study, the crystal structure analysis by particle swarm optimization (CALYPSO) approach is used for the global minimum search, which is followed by first-principles calculations, to detect an obvious dimerization tendency in Mon (n = 2−18) clusters when the 4s and 4p semicore states are not regarded as the valence states. Further, the clusters with even number of atoms are usually magic clusters with high stability. However, after including the 4s and 4p electrons as valence electrons, the dimerization tendency exhibits a drastic reduction because the average hybridization indices Hsp, Hsd, and Hpd are reduced significantly. Overall, this work reports new ground states of Mon (n=11, 14, 15) clusters and proves that semicore states are essential for Mon clusters.
    Type of Medium: Online Resource
    ISSN: 1674-0068 , 2327-2244
    URL: Article
    DOI: 10.1063/1674-0068/cjcp2009169
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2021
    detail.hit.zdb_id: 2381472-X
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  • 2
    Online Resource
    Online Resource
    Interaction energy prediction of organic molecules using deep tensor neural network
    AIP Publishing ; 2021
    In:  Chinese Journal of Chemical Physics Vol. 34, No. 1 ( 2021-02-01), p. 112-124
    Details
    In: Chinese Journal of Chemical Physics, AIP Publishing, Vol. 34, No. 1 ( 2021-02-01), p. 112-124
    Abstract: The interaction energy of two molecules system plays a critical role in analyzing the interacting effect in molecular dynamic simulation. Since the limitation of quantum mechanics calculating resources, the interaction energy based on quantum mechanics can not be merged into molecular dynamic simulation for a long time scale. A deep learning framework, deep tensor neural network, is applied to predict the interaction energy of three organic related systems within the quantum mechanics level of accuracy. The geometric structure and atomic types of molecular conformation, as the data descriptors, are applied as the network inputs to predict the interaction energy in the system. The neural network is trained with the hierarchically generated conformations data set. The complex tensor hidden layers are simplified and trained in the optimization process. The predicted results of different molecular systems indicate that deep tensor neural network is capable to predict the interaction energy with 1 kcal/mol of the mean absolute error in a relatively short time. The prediction highly improves the efficiency of interaction energy calculation. The whole proposed framework provides new insights to introducing deep learning technology into the interaction energy calculation.
    Type of Medium: Online Resource
    ISSN: 1674-0068 , 2327-2244
    URL: Article
    DOI: 10.1063/1674-0068/cjcp2009163
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2021
    detail.hit.zdb_id: 2381472-X
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  • 3
    Online Resource
    Online Resource
    Effect of solvent polarity on excited-state double proton transfer process of 1,5-dihydroxyanthraquinone
    AIP Publishing ; 2022
    In:  Chinese Journal of Chemical Physics Vol. 35, No. 2 ( 2022-04-01), p. 289-294
    Details
    In: Chinese Journal of Chemical Physics, AIP Publishing, Vol. 35, No. 2 ( 2022-04-01), p. 289-294
    Abstract: The excited-state double proton transfer (ES-DPT) properties of 1,5-dihydroxyanthraquinone (1,5-DHAQ) in various solvents were investigated using femtosecond transient absorption spectroscopy and the DFT/TDDFT method. The steady-state fluorescence spectra in toluene, tetrahydrofuran (THF) and acetonitrile (ACN) solvents presented that the solvent polarity has an effect on the position of the ESDPT fluorescence emission peak for the 1,5-DHAQ system. Transient absorption spectra show that the increasing polarity of the solvent accelerates the rate of excited state dynamics. Calculated potential energy curves analysis further verified the experimental results. The ESDPT barrier decreases gradually with the increase of solvent polarity from toluene, THF to ACN solvent. It is convinced that the increase of solvent polarity can promote the occurrence of the ESDPT dynamic processes for the 1,5-DHAQ system. This work clarifies the mechanism of the influence of solvent polarity on the ESDPT process of 1,5-DHAQ, which provides novel ideas for design and synthesis of new hydroxyanthraquinone derivatives.
    Type of Medium: Online Resource
    ISSN: 1674-0068 , 2327-2244
    URL: Article
    DOI: 10.1063/1674-0068/cjcp2111251
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2022
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  • 4
    Online Resource
    Online Resource
    Nucleation mechanism of iron in an external magnetic field
    AIP Publishing ; 2021
    In:  Chinese Journal of Chemical Physics Vol. 34, No. 6 ( 2021-12-01), p. 843-849
    Details
    In: Chinese Journal of Chemical Physics, AIP Publishing, Vol. 34, No. 6 ( 2021-12-01), p. 843-849
    Abstract: In this work, the solidification of liquid iron with or without external magnetic field was investigated by using two molecular dynamics methods, namely direct cooling and two-phase simulation. The influence of external magnetic field on the solidification is characterized by the critical temperature and radial distribution functions. Our computational results show that under external magnetic field, the solidification point tends to decrease significantly. By further analyzing the diffusion coefficients and viscosity, we attribute the effect to the stronger fluctuation of liquid iron atoms driven by the external magnetic field.
    Type of Medium: Online Resource
    ISSN: 1674-0068 , 2327-2244
    URL: Article
    DOI: 10.1063/1674-0068/cjcp2110199
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2021
    detail.hit.zdb_id: 2381472-X
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  • 5
    Online Resource
    Online Resource
    Photocatalytic performance and mechanism study of high specific area TiO2 combined with g-C3N4
    AIP Publishing ; 2021
    In:  Chinese Journal of Chemical Physics Vol. 34, No. 2 ( 2021-04-01), p. 210-216
    Details
    In: Chinese Journal of Chemical Physics, AIP Publishing, Vol. 34, No. 2 ( 2021-04-01), p. 210-216
    Abstract: g-C3N4 coupled with high specific area TiO2 (HSA-TiO2) composite was prepared by a simple solvothermal method, which was easy to operate with low energy consumption. Degradation of methyl orange test results showed that HSA-TiO2 effectively improved the photocatalytic activity effectively. Photoelectrochemical test results indicated that the separation of photo-generated carriers and the charge carrier migration speed of TiO2 were improved after combination with g-C3N4. g-C3N4/HSA-TiO2 showed strong photocatalytic ability. The degree of degradation of methyl orange by 6%-g-C3N4/HSA-TiO2 could reach up to 92.44%. Furthermore, it revealed good cycle performance. The photocatalytic mechanism of g-C3N4/HSA-TiO2 was proposed.
    Type of Medium: Online Resource
    ISSN: 1674-0068 , 2327-2244
    URL: Article
    DOI: 10.1063/1674-0068/cjcp2006082
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2021
    detail.hit.zdb_id: 2381472-X
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  • 6
    Online Resource
    Online Resource
    Effect of protein dimerization on ion conductivity of gramicidin a channel studied using polarizable force field
    AIP Publishing ; 2021
    In:  Chinese Journal of Chemical Physics Vol. 34, No. 4 ( 2021-08-01), p. 471-479
    Details
    In: Chinese Journal of Chemical Physics, AIP Publishing, Vol. 34, No. 4 ( 2021-08-01), p. 471-479
    Abstract: In studies of ion channel systems, due to the huge computational cost of polarizable force fields, classical force fields remain the most widely used for a long time. In this work, we used the AMOEBA polarizable atomic multipole force field in enhanced sampling simulations of single-channel gramicidin A (gA) and double-channel gA systems and investigated its reliability in characterizing ion-transport properties of the gA ion channel under dimerization. The influence of gA dimerization on the permeation of potassium and sodium ions through the channel was described in terms of conductance, diffusion coefficient, and free energy profile. Results from the polarizable force field simulations show that the conductance of potassium and sodium ions passing through the single- and double-channel agrees well with experimental values. Further data analysis reveals that the molecular mechanism of protein dimerization affects the ion-transport properties of gA channels, i.e., protein dimerization accelerates the permeation of potassium and sodium ions passing through the double-channel by adjusting the environment around gA protein (the distribution of phospholipid head groups, ions outside the channel, and bulk water), rather than directly adjusting the conformation of gA protein.
    Type of Medium: Online Resource
    ISSN: 1674-0068 , 2327-2244
    URL: Article
    DOI: 10.1063/1674-0068/cjcp2103046
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2021
    detail.hit.zdb_id: 2381472-X
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  • 7
    Online Resource
    Online Resource
    Non-enzymatic glucose sensor based on porous foam Au/MXene nanocomposites
    AIP Publishing ; 2022
    In:  Chinese Journal of Chemical Physics Vol. 35, No. 6 ( 2022-12-01), p. 965-976
    Details
    In: Chinese Journal of Chemical Physics, AIP Publishing, Vol. 35, No. 6 ( 2022-12-01), p. 965-976
    Abstract: A novel electrochemical non-enzymatic glucose sensor based on three-dimensional Au/MXene nanocomposites was developed. MXenes were prepared using the mild etched method, and the porous foam of Au nanoparticles was combined with the MXene by means of in situ synthesis. By controlling the mass of MXene in the synthesis process, porous foam with Au nanoparticles was obtained. The three-dimensional foam structure of nanoparticles was confirmed by scanning electron microscopy. Cyclic voltammetry and electrochemical impedance spectroscopy were used to study the electrochemical performance of the Au/MXene nanocomposites. The Au/MXene nanocomposites acted as a fast redox probe for non-enzymatic glucose oxidation and showed good performance, including a high sensitivity of 22.45 µA · (mmol/L)−1 ·cm−1 and a wide linear range of 1 — 12 mmol/L. Studies have shown that MXene as a catalyst-supported material is beneficial to enhance the conductivity of electrons and increase the loading rate of the catalyst materials. The foam structure with Au nanoparticles can provide a larger surface area, increase the contact area with the molecule in the catalytic reaction, and enhance the electrochemical reaction signal. In summary, this study shows that Au/MXene nanoparticles have the potential to be used in non-enzymatic glucose sensors.
    Type of Medium: Online Resource
    ISSN: 1674-0068 , 2327-2244
    URL: Article
    DOI: 10.1063/1674-0068/cjcp2102031
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2022
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  • 8
    Online Resource
    Online Resource
    Inhibition mechanism of hydroxyproline-like small inhibitors to disorder HIF-VHL interaction by molecular dynamic simulations and binding free energy calculations
    AIP Publishing ; 2021
    In:  Chinese Journal of Chemical Physics Vol. 34, No. 6 ( 2021-12-01), p. 814-824
    Details
    In: Chinese Journal of Chemical Physics, AIP Publishing, Vol. 34, No. 6 ( 2021-12-01), p. 814-824
    Abstract: Protein-protein interactions are vital for a wide range of biological processes. The interactions between the hypoxia-inducible factor and von Hippel Lindau (VHL) are attractive drug targets for ischemic heart disease. In order to disrupt this interaction, the strategy to target VHL binding site using a hydroxyproline-like (pro-like) small molecule has been reported. In this study, we focused on the inhibition mechanism between the pro-like inhibitors and the VHL protein, which were investigated via molecular dynamics simulations and binding free energy calculations. It was found that pro-like inhibitors showed a strong binding affinity toward VHL. Binding free energy calculations and free energy decompositions suggested that the modification of various regions of pro-like inhibitors may provide useful information for future drug design.
    Type of Medium: Online Resource
    ISSN: 1674-0068 , 2327-2244
    URL: Article
    DOI: 10.1063/1674-0068/cjcp2110198
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2021
    detail.hit.zdb_id: 2381472-X
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  • 9
    Online Resource
    Online Resource
    Population change of OH and H2O in water vapor glow discharge measured using concentration modulation spectroscopy
    AIP Publishing ; 2020
    In:  Chinese Journal of Chemical Physics Vol. 33, No. 4 ( 2020-08-01), p. 411-416
    Details
    In: Chinese Journal of Chemical Physics, AIP Publishing, Vol. 33, No. 4 ( 2020-08-01), p. 411-416
    Abstract: A distributed feedback laser with a wavelength of 2.8 µm was used to measure the species produced by water vapor glow discharge. Only the absorption spectra of OH radicals and transient H2O molecules were observed using concentration modulation (CM) spectroscopy. The intensities and orientations of the absorption peaks change with the demodulation phase, but the direction of one absorption peak of H2O is always opposite to the other peaks. The different spectral orientations of OH and H2O reflect the increase or the decrease of the number of particles in the energy levels. If more transient species can be detected in the discharge process, the dynamics of excitation, ionization, and decomposition of H2O can be better studied. This study shows that the demodulation phase relationship of CM spectrum can be used to study the population change of molecular energy levels.
    Type of Medium: Online Resource
    ISSN: 1674-0068 , 2327-2244
    URL: Article
    DOI: 10.1063/1674-0068/cjcp2001010
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2020
    detail.hit.zdb_id: 2381472-X
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  • 10
    Online Resource
    Online Resource
    Microbial electrolysis cells for hydrogen production
    AIP Publishing ; 2020
    In:  Chinese Journal of Chemical Physics Vol. 33, No. 3 ( 2020-06-01), p. 263-284
    Details
    In: Chinese Journal of Chemical Physics, AIP Publishing, Vol. 33, No. 3 ( 2020-06-01), p. 263-284
    Abstract: Microbial electrolysis cells (MECs) present an attractive route for energy-saving hydrogen (H2) production along with treatment of various wastewaters, which can convert organic matter into H2 with the assistance of microbial electrocatalysis. However, the development of such renewable technologies for H2 production still faces considerable challenges regarding how to enhance the H2 production rate and to lower the energy and the system cost. In this review, we will focus on the recent research progress of MEC for H2 production. First, we present a brief introduction of MEC technology and the operating mechanism for H2 production. Then, the electrode materials including some typical electrocatalysts for hydrogen production are summarized and discussed. We also highlight how various substrates used in MEC affect the associated performance of hydrogen generation. Finally we presents several key scientific challenges and our perspectives on how to enhance the electrochemical performance.
    Type of Medium: Online Resource
    ISSN: 1674-0068 , 2327-2244
    URL: Article
    DOI: 10.1063/1674-0068/cjcp2005075
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2020
    detail.hit.zdb_id: 2381472-X
    SSG: 6,25
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