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18,698 Newest Publications in physical chemistry chemical physics

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Confined phase separation of aqueous–organic nanodroplets

20-Jan-2018 | Fawaz Hrahsheh; Yakubu Sani Wudil; Gerald Wilemski, Physical Chemistry Chemical Physics, 2018

Nano-confined supercooled water occurs frequently in aqueous–organic aerosol nanodroplets that are ubiquitous in the atmosphere and in many industrial processes such as natural gas refining. The structure of these nanodroplets is important because it influences droplet growth and evaporation ...

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Confined phase separation of aqueous–organic nanodroplets

20-Jan-2018 | Fawaz Hrahsheh; Yakubu Sani Wudil; Gerald Wilemski, Physical Chemistry Chemical Physics, 2018

Nano-confined supercooled water occurs frequently in aqueous–organic aerosol nanodroplets that are ubiquitous in the atmosphere and in many industrial processes such as natural gas refining. The structure of these nanodroplets is important because it influences droplet growth and evaporation ...

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DFT investigation of the interaction between single-walled carbon nanotubes and fluorene-based conjugated oligomers

20-Jan-2018 | Mohammad Zahidul H. Khan; Ahmad I. Alrawashdeh; Suad Aljohani; Yuming Zhao; Jolanta B. Lagowski, Physical Chemistry Chemical Physics, 2018

π-Conjugated oligomers with relatively short molecular backbones can be used effectively in dispersion of carbon nanotubes (CNTs). In this paper, we present a systematic study on interactions between diphenylene-fluorene oligomers (DPFs) and single-walled CNTs (SWCNTs) using density functional ...

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DFT investigation of the interaction between single-walled carbon nanotubes and fluorene-based conjugated oligomers

20-Jan-2018 | Mohammad Zahidul H. Khan; Ahmad I. Alrawashdeh; Suad Aljohani; Yuming Zhao; Jolanta B. Lagowski, Physical Chemistry Chemical Physics, 2018

π-Conjugated oligomers with relatively short molecular backbones can be used effectively in dispersion of carbon nanotubes (CNTs). In this paper, we present a systematic study on interactions between diphenylene-fluorene oligomers (DPFs) and single-walled CNTs (SWCNTs) using density functional ...

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DFT study of CO2 conversion on InZr3(110) surface

20-Jan-2018 | Minhua Zhang; Maobin Dou; Yingzhe Yu, Physical Chemistry Chemical Physics, 2018

Methanol and methane synthesis from CO2 hydrogenation on a InZr3(110) surface has been studied using density functional theory calculations. The CO2 can be chemically adsorbed via a polydentated configuration and the H2 molecule can dissociate to H atoms spontaneously. The methanol is primarily ...

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DFT study of CO2 conversion on InZr3(110) surface

20-Jan-2018 | Minhua Zhang; Maobin Dou; Yingzhe Yu, Physical Chemistry Chemical Physics, 2018

Methanol and methane synthesis from CO2 hydrogenation on a InZr3(110) surface has been studied using density functional theory calculations. The CO2 can be chemically adsorbed via a polydentated configuration and the H2 molecule can dissociate to H atoms spontaneously. The methanol is primarily ...

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The reaction of C5N− with acetylene as a possible intermediate step to produce large anions in Titan's ionosphere

20-Jan-2018 | Carl Fredrik Lindén; Ján Žabka; Miroslav Polášek; Illia Zymak; Wolf D. Geppert, Physical Chemistry Chemical Physics, 2018

A theoretical and experimental investigation of the reaction C5N− + C2H2 has been carried out. This reaction is of astrophysical interest since the growth mechanism of large anions that have been detected in Titan's upper atmosphere by the Cassini plasma spectrometer are still largely unknown. ...

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The reaction of C5N− with acetylene as a possible intermediate step to produce large anions in Titan's ionosphere

20-Jan-2018 | Carl Fredrik Lindén; Ján Žabka; Miroslav Polášek; Illia Zymak; Wolf D. Geppert, Physical Chemistry Chemical Physics, 2018

A theoretical and experimental investigation of the reaction C5N− + C2H2 has been carried out. This reaction is of astrophysical interest since the growth mechanism of large anions that have been detected in Titan's upper atmosphere by the Cassini plasma spectrometer are still largely unknown. ...

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Comparative density functional theory–density functional tight binding study of fullerene derivatives: effects due to fullerene size, addends, and crystallinity on band structure, charge transport and optical properties

20-Jan-2018 | Amrita Pal; Lai Kai Wen; Chia Yao Jun; Il Jeon; Yutaka Matsuo; Sergei Manzhos, Physical Chemistry Chemical Physics, 2018

We present a systematic comparative density functional theory–density functional tight binding study of multiple derivatives of C60 and C70 with different addends, in molecular as well as solid state. In particular, effects due to fullerene size, type and number of addends, and of crystallinity ...

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Comparative density functional theory–density functional tight binding study of fullerene derivatives: effects due to fullerene size, addends, and crystallinity on band structure, charge transport and optical properties

20-Jan-2018 | Amrita Pal; Lai Kai Wen; Chia Yao Jun; Il Jeon; Yutaka Matsuo; Sergei Manzhos, Physical Chemistry Chemical Physics, 2018

We present a systematic comparative density functional theory–density functional tight binding study of multiple derivatives of C60 and C70 with different addends, in molecular as well as solid state. In particular, effects due to fullerene size, type and number of addends, and of crystallinity ...

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