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5.519 Aktuelle Fachpublikationen in Journal of Physical Chemistry A

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Cycloreversion Dynamics of a Photochromic Molecular Switch via One-Photon and Sequential Two-Photon Excitation

17.10.2014 | Cassandra L. Ward; Christopher G. Elles, Journal of Physical Chemistry A, 2014

Ultrafast pump–probe (PP) and pump–repump–probe (PReP) measurements examine the ring-opening reaction of a photochromic molecular switch following excitation to the first and higher excited states. Sequential two-photon excitation is a sensitive probe of the excited-state dynamics, because the ...

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Effects of Chemical Aging on the Ice Nucleation Activity of Soot and Polycyclic Aromatic Hydrocarbon Aerosols

17.10.2014 | Sarah D. Brooks; Katie Suter; Laura Olivarez, Journal of Physical Chemistry A, 2014

The role of soot particles as ice nuclei (IN) in heterogeneous freezing processes in the atmosphere remains uncertain. Determination of the freezing efficiency of soot is complicated by the changing properties of soot particles undergoing atmospheric aging processes. In this study, the ...

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Halogen Bonding: Unifying Perspectives on Organic and Inorganic Cases

17.10.2014 | Marina Tawfik; Kelling J. Donald, Journal of Physical Chemistry A, 2014

We find for distinct classes of halogen bonded complexes (MF3—X···Y) that the ab initio BSSE-corrected binding energies (ΔE) and enthalpies (ΔH) are predicted by functions of the form y = A/rn + C. Here X is a halogen atom, Y is a base, r is the X···Y separation, and A, n, and C are constants. ...

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Molecular Structure of 1,2-Bis(trifluoromethyl)-1,1,2,2-tetramethyldisilane in the Gas, Liquid, and Solid Phases: Unusual Conformational Changes between Phases

17.10.2014 | Sarah L. Masters; Heather E. Robertson; Derek A. Wann; Margit Hölbling; Karl Hassler; Ragnar Bjornsson; Sunna Ó. Wal ..., Journal of Physical Chemistry A, 2014

The Journal of Physical Chemistry A DOI: 10.1021/jp507744u

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Exploring the Utility of Many-Body Expansions: A Consistent Set of Accurate Potentials for the Lowest Quartet and Doublet States of the Azide Radical with Revisited Dynamics

17.10.2014 | A. J. C. Varandas; B. R. L. Galvão, Journal of Physical Chemistry A, 2014

The Journal of Physical Chemistry A DOI: 10.1021/jp5087027

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First Steps in Photophysics. I. Fluorescence Yield and Radiative Rate Coefficient of 9,10-Bis(phenylethynyl)anthracene in Paraffins

17.10.2014 | Attila Demeter, Journal of Physical Chemistry A, 2014

The fluorescence quantum yield of 9,10-bis(phenylethynyl)anthracene (BPEA) is almost unity in every examined solvent. Using different hydrocarbons, one can make a convenient and sufficiently accurate experimental test for determination of the extent of the refractive index correction needed in ...

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Dynamics and Thermodynamics of Crystalline Polymorphs. 3. γ-Glycine, Analysis of Variable-Temperature Atomic Displacement Parameters, and Comparison of Polymorph Stabilities

16.10.2014 | Thammarat Aree; Hans-Beat Bürgi; Dmitry Chernyshov; Karl W. Törnroos, Journal of Physical Chemistry A, 2014

In a series of systematic studies, we have investigated the molecular motion in crystals of the glycine polymorphs and determined their thermodynamic functions from an analysis of multitemperature atomic displacement parameters (ADPs) combined with ONIOM calculation on 15-molecule clusters. The ...

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Degradation of Chlorophenols by Supported Co–Mg–Al Layered Double Hydrotalcite with Bicarbonate Activated Hydrogen Peroxide

16.10.2014 | Ali Jawad; Xiaoyan Lu; Zhuqi Chen; Guochuan Yin, Journal of Physical Chemistry A, 2014

Toxic and bioresistant compounds have attracted researchers to develop more efficient and cost-effective technologies for degradation of organic compounds in wastewater. This work demonstrates the degradation of 4-chlorophenol, 2,4-dichlorophenol, 2,4,6-trichlorophenol, and phenol as model ...

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Complexes of XeHXe+ with Simple Ligands: A Theoretical Investigation on (XeHXe+)L (L = N2, CO, H2O, NH3)

16.10.2014 | Stefano Borocci; Maria Giordani; Felice Grandinetti, Journal of Physical Chemistry A, 2014

The structure, stability, and harmonic frequencies of the (XeHXe+)L complexes (L = N2, CO, H2O, NH3) were investigated by ab initio and density functional theory (DFT) calculations. Their bonding situation was also assayed by natural bond orbital (NBO), atoms-in-molecules (AIM), and energy ...

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Insights into the Electronic Structure of Disulfur Tetrafluoride Isomers from Generalized Valence Bond Theory

16.10.2014 | Beth A. Lindquist; Alaina L. Engdahl; David E. Woon; Thom H. Dunning, Jr., Journal of Physical Chemistry A, 2014

Sulfur and fluorine can participate in a variety of bonding motifs, lending significant diversity to their chemistry. Prior work has identified three distinct minima for disulfur tetrafluoride (S2F4) compounds: two FSSF3 isomers and one SSF4 species. We used a combination of sophisticated ...

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