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6.297 Aktuelle Fachpublikationen in Journal of Physical Chemistry A

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Detection of Structural Changes upon One-Electron Oxidation and Reduction of Stilbene Derivatives by Time-Resolved Resonance Raman Spectroscopy during Pulse Radiolysis and Theoretical Calculations

19.06.2015 | Mamoru Fujitsuka; Dae Won Cho; Jungkweon Choi; Sachiko Tojo; Tetsuro Majima, Journal of Physical Chemistry A, 2015

Stilbene (St) derivatives have been investigated for many years because of their interesting photochemical reactions such as cis–trans isomerization in the excited states and charged states and their relation to poly(p-phenylenevinylene)s. To clarify their charged state properties, structural ...

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Multilayer Multiconfiguration Time-Dependent Hartree Theory

19.06.2015 | Haobin Wang, Journal of Physical Chemistry A, 2015

Multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) theory is a rigorous and powerful method to simulate quantum dynamics in complex many-body systems. This approach extends the original MCTDH theory of Meyer, Manthe, and Cederbaum to include dynamically contracted layers in a ...

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Diiodobodipy-styrylbodipy Dyads: Preparation and Study of the Intersystem Crossing and Fluorescence Resonance Energy Transfer

19.06.2015 | Zhijia Wang; Yun Xie; Kejing Xu; Jianzhang Zhao; Ksenija D. Glusac, Journal of Physical Chemistry A, 2015

2,6-Diiodobodipy-styrylbodipy dyads were prepared to study the competing intersystem crossing (ISC) and the fluorescence-resonance-energy-transfer (FRET), and its effect on the photophysical property of the dyads. In the dyads, 2,6-diiodobodipy moiety was used as singlet energy donor and the spin ...

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Origin of the Individual Basicity of Corrole NH-Tautomers: A Quantum Chemical Study on Molecular Structure and Dynamics, Kinetics, and Thermodynamics

19.06.2015 | Wichard Beenken; Wouter Maes; Mikalai Kruk; Todd Martínez; Martin Presselt, Journal of Physical Chemistry A, 2015

Free-base corroles exist as individual NH-tautomers that may differ in their spectral and chemical properties. The present paper focuses on the origin of the basicity difference between two AB2-pyrimidinylcorrole NH-tautomers, which has been tentatively attributed to differences in the weak ...

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Zero Kinetic Energy Photoelectron Spectroscopy of Benzo[h]quinoline

19.06.2015 | Colin Harthcock; Jie Zhang; Wei Kong, Journal of Physical Chemistry A, 2015

We report zero kinetic energy (ZEKE) photoelectron spectroscopy of benzo[h]quinoline (BhQ) via resonantly enhanced multiphoton ionization (REMPI) through the first electronically excited state S1. From the simulated REMPI spectra with and without Herzberg–Teller coupling, we conclude that ...

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Molecular Reorganization Energy as a Key Determinant of J-Band Formation in J-Aggregates of Polymethine Dyes

19.06.2015 | Alexander Petrenko; Matthias Stein, Journal of Physical Chemistry A, 2015

This work demonstrates the feasibility of the theory of extended multiphonon electron transitions for the description of optical spectra of polymethine dyes and J-aggregates using quantum chemistry. The formation of a strong absorption band in dye monomers and a J-band in their aggregates is ...

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CH+ Destruction by Reaction with H: Computing Quantum Rates To Model Different Molecular Regions in the Interstellar Medium

18.06.2015 | S. Bovino; T. Grassi; F. A. Gianturco, Journal of Physical Chemistry A, 2015

A detailed analysis of an ionic reaction that plays a crucial role in the carbon chemistry of the interstellar medium (ISM) is carried out by computing ab initio reactive cross sections with a quantum method and by further obtaining the corresponding CH+ destruction rates over a range of ...

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Symmetry-Breaking in Cationic Polymethine Dyes: Part 2. Shape of Electronic Absorption Bands Explained by the Thermal Fluctuations of the Solvent Reaction Field

18.06.2015 | Artëm E. Masunov; Dane Anderson; Alexandra Ya. Freidzon; Alexander A. Bagaturyants, Journal of Physical Chemistry A, 2015

The electronic absorption spectra of the symmetric cyanines exhibit dramatic dependence on the conjugated chain length: whereas short-chain homologues are characterized by the narrow and sharp absorption bands of high intensity, the long-chain homologues demonstrate very broad, structureless ...

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Highly Selective Relaxation of the OH Stretching Overtones in Isolated HDO Molecules Observed by Infrared Pump–Repump–Probe Spectroscopy

18.06.2015 | Daniel Hutzler; Jasper C. Werhahn; Rupert Heider; Maximilian Bradler; Reinhard Kienberger; Eberhard Riedle; Hristo Iglev, Journal of Physical Chemistry A, 2015

A quantitative investigation of the relaxation dynamics of higher-lying vibrational states is afforded by a novel method of infrared pump–repump–probe spectroscopy. The technique is used to study the dynamics of OH stretching overtones in NaClO4·HDO monohydrate. We observe a continuous decrease ...

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Adsorption and Desorption of Hydrogen by Gas-Phase Palladium Clusters Revealed by In Situ Thermal Desorption Spectroscopy

18.06.2015 | Masato Takenouchi; Satoshi Kudoh; Ken Miyajima; Fumitaka Mafuné, Journal of Physical Chemistry A, 2015

Adsorption and desorption of hydrogen by gas-phase Pd clusters, Pdn+, were investigated by thermal desorption spectroscopy (TDS) experiments and density functional theory (DFT) calculations. The desorption processes were examined by heating the clusters that had adsorbed hydrogen at room ...

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