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7.239 Aktuelle Fachpublikationen in Journal of Physical Chemistry A

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Discrete Chromatic Aberrations Arising from Photoinduced Electron-Photon Interactions in Ultrafast Electron Microscopy

29.04.2016 | Dayne A. Plemmons; David J. Flannigan, Journal of Physical Chemistry A, 2016

In femtosecond ultrafast electron microscopy (UEM) experiments, the initial excitation period is composed of spatiotemporal overlap of the temporally commensurate pump photon pulse and probe photoelectron packet. Generation of evanescent near-fields at the nanostructure specimens produces a ...

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Negative Ion Photoelectron Spectroscopy Reveals Remarkable Noninnocence of Ligands in Nickel Bis(dithiolene) Complexes [Ni(dddt)2]− and [Ni(edo)2]−

29.04.2016 | Xing Liu; Gao-Lei Hou; Xuefeng Wang; Xue-Bin Wang, Journal of Physical Chemistry A, 2016

[Ni(dddt)2]− (dddt = 5,6-dihydro-1,4-dithiine-2,3-dithiolate) and [Ni(edo)2]− (edo = 5,6-dihydro-1,4-dioxine-2,3-dithiolate) are two donor-type nickel bis(dithiolene) complexes, with the tendency of donating low binding energy electrons. These two structurally similar complexes differ only with ...

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Markov State Model of Ion Assembling Process

29.04.2016 | Roman Shevchuk, Journal of Physical Chemistry A, 2016

We study the process of ion assembling in aqueous solution by means of molecular dynamics. In this article, we present a method to study many-particle assembly using the Markov state model formalism. We observed that at NaCl concentration higher than 1.49 mol/kg, the system tends to form a big ...

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Shape of the Adduct Formic Acid–Dimethyl Ether: A Rotational Study

29.04.2016 | Luca Evangelisti; Lorenzo Spada; Weixing Li; Anna Ciurlini; Jens-Uwe Grabow; Walther Caminati, Journal of Physical Chemistry A, 2016

The Journal of Physical Chemistry A DOI: 10.1021/acs.jpca.6b02912

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Evidence of Polaron Excitations in Low Temperature Raman Spectra of Oxalic Acid Dihydrate

29.04.2016 | Vlasta Mohaček-Grošev; Jože Grdadolnik; Dušan Hadži, Journal of Physical Chemistry A, 2016

Low temperature Raman spectra of oxalic acid dihydrate (8–300 K) for both the polycrystalline and single crystal phase show strong variation with temperature in the interval from 1200 to 2000 cm–1. Previous low temperature diffraction studies all confirmed the stability of the crystal P21/n phase ...

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Rotationally Resolved Vacuum Ultraviolet Resonance-Enhanced Multiphoton Ionization (VUV REMPI) of Acetylene via the G̃ Rydberg State

28.04.2016 | Alice F. Schmidt-May; Monika Grütter; Jannis Neugebohren; T. N. Kitsopoulos; Alec M. Wodtke; Dan J. Harding, Journal of Physical Chemistry A, 2016

We present a 1 + 1′ resonance-enhanced multiphoton ionization (REMPI) scheme for acetylene via the linear G̃ 4sσ 1Πu Rydberg state, offering partial rotational resolution and the possibility to detect excitation in both the cis- and trans-bending modes. The resonant transition to the G̃ state is ...

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Photochemistry of the 1,4-Diphenyl-1,3-butadienes in Ethanol. Trapping Conical Intersections

28.04.2016 | Jack Saltiel; Christopher E. Redwood, Journal of Physical Chemistry A, 2016

We report photoisomerization and photoaddition quantum yields in ethanol starting from each 1,4-diphenyl-1,3-butadiene, DPB, isomer. Despite the fact that the trans,trans isomer, tt-DPB, has a significant fluorescence quantum yield and lifetime, whereas no fluorescence is observed from the cis ...

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Mechanistic Insights into Radical-Mediated Oxidation of Tryptophan from ab Initio Quantum Chemistry Calculations and QM/MM Molecular Dynamics Simulations

28.04.2016 | Geoffrey P. F. Wood; Alavattam Sreedhara; Jamie M. Moore; John Wang; Bernhardt L. Trout, Journal of Physical Chemistry A, 2016

An assessment of the mechanisms of •OH and •OOH radical-mediated oxidation of tryptophan was performed using density functional theory calculations and ab initio plane-wave Quantum Mechanics/Molecular Mechanics (QM/MM) molecular dynamics simulations. For the •OH reactions, addition to the pyrrole ...

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A New Allotrope of Nitrogen as High-Energy Density Material

27.04.2016 | Michael J. Greschner; Meng Zhang; Arnab Majumdar; Hanyu Liu; Feng Peng; John S. Tse; Yansun Yao, Journal of Physical Chemistry A, 2016

A new allotrope of nitrogen in which the atoms are connected to form a novel N6 molecule is predicted to exist at ambient conditions. The N6 molecule is a charge-transfer complex with an open-chain structure containing both single and triple bonds. The charge transfer induces ionic ...

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The Origin of Bond Selectivity and Excited-State Reactivity in Retinal Analogues

27.04.2016 | Igor Schapiro, Journal of Physical Chemistry A, 2016

The effect of different conformations and substitutions on the photoisomerization of a retinal protonated Schiff base model is investigated by nonadiabatic molecular dynamics simulations. Three groups of retinal analogues are studied: (i) conformational isomers, (ii) methyl-substituted retinals, ...

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