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8.075 Aktuelle Fachpublikationen in Journal of Physical Chemistry A

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Spin–Orbit Coupling Effects on Ligand-Free Icosahedral Matryoshka Superatoms

17.03.2017 | Feiyun Long; Haitao Liu; Dafang Li; Jun Yan, Journal of Physical Chemistry A, 2017

With the help of density functional theory, a series of matryoshka superatoms X@Y12@X20 (X = Ge, Y = Zn; X = Sn, Y = Mg, Mn, Zn or Cd; X = Pb, Y = Mg, Mn, Cd or Hg) with icosahedral symmetry has been extensively studied, to focus on the influence of the spin–orbit coupling on geometries, ...

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A New Wavelet Denoising Method for Experimental Time-Domain Signals: Pulsed Dipolar Electron Spin Resonance

17.03.2017 | Madhur Srivastava; Elka R. Georgieva; Jack H. Freed, Journal of Physical Chemistry A, 2017

We adapt a new wavelet-transform-based method of denoising experimental signals to pulse-dipolar electron-spin resonance spectroscopy (PDS). We show that signal averaging times of the time-domain signals can be reduced by as much as 2 orders of magnitude, while retaining the fidelity of the ...

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Modeling of Manganese Atom and Dimer Isolated in Solid Rare Gases: Structure, Stability, and Effect on Spin Coupling

17.03.2017 | Nadezhda N. Kleshchina; Kseniia A. Korchagina; Dmitry S. Bezrukov; Alexei A. Buchachenko, Journal of Physical Chemistry A, 2017

Structures and energies of the trapping sites of manganese atom and dimer in solid Ar, Kr, and Xe are investigated within the classical model, which balances local distortion and long-range crystal order of the host and provides a means to estimate the relative site stabilities. The model is ...

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Effect of Confined Hindrance in Polyphenylbenzenes

17.03.2017 | Carlos F. R. A. C. Lima; Ana S. M. C. Rodrigues; Luís M. N. B. F. Santos, Journal of Physical Chemistry A, 2017

A comprehensive thermodynamic study of the whole ortho-polyphenylbenzenes series from biphenyl (n = 1) to hexaphenylbenzene (n = 6) is presented. Combustion calorimetry and phase equilibria measurements for 1,2,3,4-tetraphenylbenzene (n = 4) and pentaphenylbenzene (n = 5) together with literature ...

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Proton Transfer in Mixed Clusters of Methanesulfonic Acid, Methylamine, and Oxalic Acid: Implications for Atmospheric Particle Formation

17.03.2017 | Jing Xu; Barbara J. Finlayson-Pitts; R. Benny Gerber, Journal of Physical Chemistry A, 2017

Understanding the properties of atmospheric particles made of several components is a very challenging problem. In this paper, we perform quantum chemical calculations for small multicomponent clusters of atmospheric relevance that incorporate methanesulfonic acid (MSA), methylamine (MA), oxalic ...

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Infrared Spectra of Protonated Water Clusters, H+(H2O)4, in Eigen and Zundel Forms Studied by Vibrational Quasi-Degenerate Perturbation Theory

17.03.2017 | Kiyoshi Yagi; Bo Thomsen, Journal of Physical Chemistry A, 2017

The infrared spectrum of H+(H2O)4 recently observed in a wide spectral range has shown a series of bands in a range of 1700–2500 cm–1, which can not be understood by the standard harmonic normal mode analysis. Here, we theoretically investigate the origin of these bands with a focus on (1) the ...

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Relativistic Multireference Quantum Chemical Study of the Electronic Structure of Actinide Trioxide Molecules

17.03.2017 | Attila Kovács, Journal of Physical Chemistry A, 2017

Actinide trioxide (AnO3, An = U, Np, Pu, Am, Cm) molecules have been investigated by relativistic multireference quantum chemical calculations with the goal to elucidate their electronic structures. The molecular geometries of the ground and selected excited electronic states have been optimized ...

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Influence of Organic Chemicals on Water Molecule Bridges in Soil Organic Matter of a Sapric Histosol

16.03.2017 | Pavel Ondruch; Jiri Kucerik; Zacharias Steinmetz; Gabriele E. Schaumann, Journal of Physical Chemistry A, 2017

Water molecules in soil organic matter (SOM) can form clusters bridging neighboring molecular segments (water molecule bridges, WaMBs). WaMBs are hypothesized to enhance the physical entrapment of organic chemicals and to control the rigidity of the SOM supramolecular structure. However, the ...

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Lumisterol to Tachysterol Photoisomerization in EPA Glass at 77 K. A Comparative Study

16.03.2017 | Malgorzata Bayda; Christopher E. Redwood; Shipra Gupta; Olga Dmitrenko; Jack Saltiel, Journal of Physical Chemistry A, 2017

We present a comparative study of the photoisomerizations of lumisterol (Lumi), previtamin (Pre), and provitamin D3 (Pro) to tachysterol (Tachy) at 77 K in EPA (5:5:2 ether, isopentane, and ethanol by volume) glass. Fluorescence, fluorescence excitation, and UV spectra, measured in the course of ...

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Effect of Ionic Strength on Solvation Geometries in Aqueous Nitrate Ion Solutions

16.03.2017 | Konnor K. Jones; Logan H. Eckler; Matthew J. Nee, Journal of Physical Chemistry A, 2017

Temperature-dependent infrared spectra of aqueous nitrate solutions with a range of concentrations and ionic strengths are used to determine the effect of ionic strength on the relative stabilities of different solvation geometries in aqueous nitrate ion. The asymmetric stretching absorption band ...

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