Physical Chemistry Chemical Physics
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#1Yingguang Liu (NCEPU: North China Electric Power University)H-Index: 2
#2Guo-Liang Ren (SJTU: Shanghai Jiao Tong University)
Last. Xiao-Feng Zhao (SJTU: Shanghai Jiao Tong University)
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Si/Ge superlattices (SLs) are good candidates for thermoelectric materials because of their remarkable thermal insulating performance compared with their bulk counterparts. In this paper, the non-equilibrium molecular dynamics (NEMD) simulation method was applied to investigate the thermal conductivity of Si/Ge SLs containing tilted interfaces. It was found that the thermal conductivity will be 4–5 times higher than that of other angles when the period length is 4–8 atomic layers and the interfa...
#1Fabian Keller (WWU: University of Münster)H-Index: 2
#2Andreas Heuer (WWU: University of Münster)H-Index: 55
Last. Jens Smiatek (University of Stuttgart)H-Index: 24
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We study the interactions between dipalmitoylphosphatidylcholine (DPPC) lipid bilayers in the gel and the fluid phase with ectoine, amino ectoine and water molecules by means of atomistic molecular dynamics (MD) simulations and conceptual density functional theory (DFT) calculations. Our results reveal a pronounced preferential exclusion of both co-solutes from the DPPC lipid bilayer which is stronger for the fluid phase. The corresponding outcomes can be brought into relation with the Kirkwood–...
#1A. F. Zatsepin (UrFU: Ural Federal University)H-Index: 16
#2Yu. A. Kuznetsova (UrFU: Ural Federal University)H-Index: 6
Last. V. A. Pustovarov (UrFU: Ural Federal University)H-Index: 19
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The emission centers and excited state characteristics of silica glasses implanted with Gd ions were studied by time-resolved pulsed cathodoluminescence. It was found that in the process of ion implantation, two types of new emission centers associated with Gd ions as well as Si quantum dots are formed in glassy silica. The distributions of excited states over the lifetime were found for both new centers and Si quantum dots. The nature of dispersion of the emission decay time was discussed in te...
#1Chenyang Bao (Ha Tai: Xiamen University)
#2Xiang Peng (Ha Tai: Xiamen University)H-Index: 2
Last. Hao Long (Ha Tai: Xiamen University)H-Index: 8
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Since the emerging development of CsPbBr3 perovskite, chemical vapor deposition (CVD) has become one of the most promising fabrication techniques by which to precisely deposit uniform perovskite thin films. However, there have been few reports on the growth dynamics and chemical reaction parameters (e.g., activation energy) for perovskite CVD. In this work, different deposition rates of CVD-grown CsPbBr3 thin films were obtained at different substrate temperatures. Dynamics equations were develo...
#1Takuya Hirakawa (Kyoto University)
#2Erik Walinda (Kyoto University)H-Index: 8
Last. Kenji Sugase (Kyoto University)H-Index: 18
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Drugs are designed and validated based on physicochemical data on their interactions with target proteins. For low water-solubility drugs, however, quantitative analysis is practically impossible without accurate estimation of precipitation. Here we combined quantitative NMR with NMR titration experiments to rigorously quantify the interaction of the low water-solubility drug pimecrolimus with its target protein FKBP12. Notably, the dissociation constants estimated with and without consideration...
#1Stephanie Liu (University of Texas at Austin)
#2Emily R. Featherston (PSU: Pennsylvania State University)H-Index: 3
The biological importance of lanthanides, and the early lanthanides (La3+–Nd3+) in particular, has only recently been recognized, and the structural principles underlying selective binding of lanthanide ions in biology are not yet well established. Lanmodulin (LanM) is a novel protein that displays unprecedented affinity and selectivity for lanthanides over most other metal ions, with an uncommon preference for the early lanthanides. Its utilization of EF-hand motifs to bind lanthanides, rather ...
#1Miku Furushima (YCU: Yokohama City University)
#2Daisuke Yoshida (YCU: Yokohama City University)H-Index: 4
Last. Masanori Tachikawa (YCU: Yokohama City University)H-Index: 28
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The positronic bound state for the non-polar carbon disulfide (CS2) has been experimentally identified, although previous theoretical investigations, which were dedicated to studying the positronic CS2 monomer, could not reasonably reproduce the experimentally measured positron affinity. In the present study, we performed analysis of the vibrational averaged positron affinity for the positronic CS2 dimer, [C2S4; e+], using the Hartree–Fock and configuration interaction levels of the multi-compon...
#1Gaohang Chen (BNU: Beijing Normal University)
#2Hui Zhang (BNU: Beijing Normal University)
Last. Ying Jiang (Beihang University)H-Index: 16
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A self-consistent field theory formalism based on the wormlike chain model is developed to investigate the stress-strain relation for mesostructures in diblock copolymers under the influence of chain rigidity, involving the adjustable simulation cell in the non-orthogonal coordinates by means of optimization of free energy. We elucidate the effect of the chain persistency broadly spanning from the Gaussian chain to the rigid rodlike chain on the elastic response of mesophases that deviate from t...
#1Shoutao Zhang (Northeast Normal University)H-Index: 14
#2Qiuping Yang (Northeast Normal University)
Last. Hanyu Liu (JLU: Jilin University)H-Index: 37
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The investigations on gold science have been capturing research interest due to its diverse physical and chemical properties. Gold hydrides in the solid state, as a member of the Au compound family, are rare since the reaction of Au with H is hindered in terms of their similar electronegativity. It is expected that Li and F can provide electrons and holes, respectively, to help stabilize gold hydrides under high pressure. Herein, by means of a crystal structural search based on particle swarm op...
#1Arafat Toghan (Leibniz University of Hanover)H-Index: 8
#2Mark T. Greiner (MPG: Max Planck Society)H-Index: 31
Last. Ronald Imbihl (Leibniz University of Hanover)H-Index: 52
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The electrochemical promotion of the C2H4 + O2 total oxidation reaction over a Pt catalyst, interfaced to yttrium stabilized zirconia (YSZ), has been studied at 0.25 mbar and T = 650 K using near ambient pressure X-ray photoelectron spectroscopy (NAP-XPS) as an in situ method. The electrochemical promoter effect is linked to the presence of a several layers thick graphitic overlayer that forms on the Pt surface in the presence of C2H4. Our NAP-XPS investigation reveals that electrochemical pumpi...
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Analytical chemistry
Computational chemistry
Chemical physics
Inorganic chemistry
Materials science