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20,181 Newest Publications in physical chemistry chemical physics

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Ab initio theory of noble gas atoms in bcc transition metals

03-Jul-2018 | Chao Jiang; Yongfeng Zhang; Yipeng Gao; Jian Gan, Physical Chemistry Chemical Physics, 2018

Systematic ab initio calculations based on density functional theory have been performed to gain fundamental understanding of the interactions between noble gas atoms (He, Ne, Ar and Kr) and bcc transition metals in groups 5B (V, Nb and Ta), 6B (Cr, Mo and W) and 8B (Fe). Our charge density ...

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Molecular Dynamics Simulations of Ammonium/Phosphonium-based Protic Ionic Liquids: Influence of Alkyl to Aryl group

03-Jul-2018 | Anirban Mondal; Anurag Prakash Sunda, Physical Chemistry Chemical Physics, 2018

The variation of center atom in cation from N to P-atom lead to improved physio-chemical properties of protic ionic liquids (PILs) which are suitable for electrolyte applications. We present atomistic simulations study to compare the effect of alkyl or aryl group on trioctylammonium triflate ...

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Quantifying vapor transfer into evaporating ethanol drops in humid atmosphere

03-Jul-2018 | Yutaku Kita; Yuya Okauchi; Yuki Fukatani; Daniel Orejon; Masamichi Kohno; Yasuyuki Takata; Khellil Sefiane, Physical Chemistry Chemical Physics, 2018

The effect of ambient temperature and relative humidity on the dynamics of ethanol drop evaporation is investigated. Although drop evaporation of mixtures and pure fluids has been extensively studied, very little is known about the transition from pure fluid to a binary mixture following transfer ...

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Viscous field-aligned water exhibits cubic-ice-like structural motifs

03-Jul-2018 | Juhan Matthias Kahk; Beng Hau Tan; Claus-Dieter Ohl; Duane Loh, Physical Chemistry Chemical Physics, 2018

Strong electric fields are known to greatly accelerate the freezing of water in molecular dynamics simulations, and have also been shown to affect the thermodynamics of the phase transition. In this work, a mechanistic explanation for field-induced crystallization of water is presented. Due to ...

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Predictability of the onset of spiking and bursting in complex chemical reactions

03-Jul-2018 | Marcus W. Beims; Jason A. C. Gallas, Physical Chemistry Chemical Physics, 2018

For three complex chemical reactions displaying intricate dynamics, we assess the effectiveness of a recently proposed quantitative method to forecast bursting and large spikes, i.e. extreme events. Specifically, we consider predicting extreme events in (i) a copper dissolution model where ...

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Mobility of Hydrous Species in Amorphous Calcium/Magnesium Carbonates

03-Jul-2018 | Anders Jensen; Ignacio Rodriguez-Loureiro; Wouter Y. E. M. Habraken; Peter Fratzl; Luca Bertinetti, Physical Chemistry Chemical Physics, 2018

Amorphous calcium carbonate (ACC) is commonly found in many biological materials. As ACC readily crystallizes into calcite, stabilizers, such as anions, cations or macromolecules often occur to avoid or delay unwanted crystallization. In biogenic ACC, magnesium is commonly present as one of the ...

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Excitation spectroscopic and synchronous fluorescence spectroscopic analysis of the origin of aggregation-induced emission in N,N-diphenyl-1-naphthylamine-o-carborane derivatives

03-Jul-2018 | So-Yoen Kim; Jong-Dae Lee; Yang-Jin Cho; Mi Rang Son; Ho-Jin Son; Dae Won Cho; Sang Ook Kang, Physical Chemistry Chemical Physics, 2018

We have synthesised mono-(NpCb) and bis-[(N,N-phenyl-1-naphthylamino)benzo]-o-caboranes (NpCbNp), which show anomalously intense aggregation-induced emission (AIE) at long wavelengths and monomer emission at short wavelengths. The actual concentration of the aggregator in intense AIE is very low, ...

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First-principles studies of polar perovskite KTaO3 surfaces: structural reconstruction, charge compensation, and stability diagram

03-Jul-2018 | Yaqin Wang; Jianli Cheng; Maziar Behtash; Wu Tang; Jian Luo; Kesong Yang, Physical Chemistry Chemical Physics, 2018

Polar perovskite oxides are of considerable interest for developing advanced functional materials with exceptional electronic properties for their unique polar characters. A cleavage of polar perovskite oxides along the charged layers leads to an electrostatic instability on the cleaved surfaces, ...

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Bound electronic states of the smallest fullerene C20− anion

03-Jul-2018 | Yi-Fan Yang; Shachar Klaiman; Evgeniy V. Gromov; Lorenz S. Cederbaum, Physical Chemistry Chemical Physics, 2018

We report on high-level coupled-cluster calculations for the anion states of the smallest fullerene C20. Using the state-of-the-art EA-EOM-CCSD method we revealed that the C20− anion has five bound electronic states at the C20 neutral ground-state D3d equilibrium configuration. These are two ...

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Transition metal cations on the move: simultaneous operando X-ray absorption spectroscopy and X-ray diffraction investigations during Li uptake and release of a NiFe2O4/CNT composite

03-Jul-2018 | Wolfgang Bensch; Stefan Permien; Tobias Neumann; Sylvio Indris; Gero Neubüser; Lorenz Kienle; Andy Fiedler; Ann ..., Physical Chemistry Chemical Physics, 2018

We report on results of a comprehensive investigation on reaction mechanisms occurring during Li uptake and release of the composite NiFe2O4/CNT. Operando X-ray diffraction (XRD) and X-ray absorption spectroscopy (XAS) data collected simultaneously using one in situ cell allowed thorough ...

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