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5.390 Aktuelle Fachpublikationen in Journal of Physical Chemistry A

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Spectroscopic Distinctions between Two Types of Ce3+ Ions in X2-Y2SiO5: A Theoretical Investigation

27.06.2014 | Jun Wen; Chang-Kui Duan; Lixin Ning; Yucheng Huang; Shengbao Zhan; Jie Zhang; Min Yin, Journal of Physical Chemistry A, 2014

The Ce3+ ions occupying the two crystallographically distinct Y3+ sites both with C1 point group symmetry in the X2-Y2SiO5 (X2-YSO) crystal are discriminated by their spectroscopic properties calculated with ab initio approaches and phenomenological model analyses. Density functional theory (DFT) ...

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Organic Acids Tunably Catalyze Carbonic Acid Decomposition

27.06.2014 | Manoj Kumar; Daryle H. Busch; Bala Subramaniam; Ward H. Thompson, Journal of Physical Chemistry A, 2014

Density functional theory calculations predict that the gas-phase decomposition of carbonic acid, a high-energy, 1,3-hydrogen atom transfer reaction, can be catalyzed by a monocarboxylic acid or a dicarboxylic acid, including carbonic acid itself. Carboxylic acids are found to be more effective ...

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Combined Experimental and Theoretical Study of the Reactivity of γ-Butyro- and Related Lactones, with the OH Radical at Room Temperature

27.06.2014 | Ian Barnes; Stefan Kirschbaum; John M. Simmie, Journal of Physical Chemistry A, 2014

The Journal of Physical Chemistry A DOI: 10.1021/jp502489k

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Electronic and Cationic Spectroscopy of 9-Hydroxy-9-fluorene Carboxylic Acid

27.06.2014 | Quanli Gu; Carl O. Trindle; J. L. Knee, Journal of Physical Chemistry A, 2014

Resonance-enhanced multiphoton ionization spectroscopy of supersonically cooled gas-phase 9-hydroxy-9-fluorene carboxylic acid (9HFCA) is reported for its first electronic excited state, S1. The UV–UV hole-burning experiment identifies a single conformer in the molecular beam, stabilized by an ...

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Shedding Light on the Photophysical Properties of Iridium(III) Complexes with N-Heterocyclic Carbene Ligands from a Theoretical Viewpoint

27.06.2014 | Li Wang; Yong Wu; Yun Geng; Jie Wu; Dong-Xia Zhu; Zhong-Min Su, Journal of Physical Chemistry A, 2014

The phosphorescent efficiencies of the Ir(III) carbene complexes 1–3 with wide-range color tuning were focused on in this work. A DFT/TDDFT (density functional theory/time-dependent density functional theory) investigation on the geometries in the ground and lowest triplet excited states, the ...

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High-Pressure Vibrational and Polymorphic Response of 1,1-Diamino-2,2-dinitroethene Single Crystals: Raman Spectroscopy

27.06.2014 | Zbigniew A. Dreger; Yuchuan Tao; Yogendra M. Gupta, Journal of Physical Chemistry A, 2014

Raman spectroscopy was used to examine the vibrational and polymorphic behavior of 1,1-diamino-2,2-dinitroethene (FOX-7) to elucidate its structural and chemical stability under high pressure. Measurements were performed on single crystals compressed in a diamond anvil cell, and data were ...

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Vibrational Frequencies of Fullerenes C60 and C70 under Pressure Studied with a Quantum Chemical Model Including Spatial Confinement Effects

27.06.2014 | Marco Pagliai; Gianni Cardini; Roberto Cammi, Journal of Physical Chemistry A, 2014

The Journal of Physical Chemistry A DOI: 10.1021/jp504173k

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Reactant Coordinate Based State-to-State Reactive Scattering Dynamics Implemented on Graphical Processing Units

27.06.2014 | Pei-Yu Zhang; Ke-Li Han, Journal of Physical Chemistry A, 2014

A parallel code for state-to-state quantum dynamics with propagation of time-dependent wavepacket in reactant coordinates has been developed on graphical processing units (GPUs). The propagation of wavepacket and the transformation of wavepacket from reactant to product Jacobi coordinates are ...

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Electron Scattering from Pyridine

27.06.2014 | A. Sieradzka; F. Blanco; M. C. Fuss; Z. Mašín; J. D. Gorfinkiel; G. García, Journal of Physical Chemistry A, 2014

The Journal of Physical Chemistry A DOI: 10.1021/jp503665a

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Time-Dependent Wave-Packet Quantum Dynamics Study of the Ne + D2+ (v0 = 0–2, j0 = 0) → NeD+ + D Reaction: Including the Coriolis Coupling

27.06.2014 | Cui-Xia Yao; Pei-Yu Zhang, Journal of Physical Chemistry A, 2014

The dynamics of the Ne + D2+ (v0 = 0–2, j0 = 0) → NeD+ + D reaction has been investigated in detail by using an accurate time-dependent wave-packet method on the ground 12A′ potential energy surface. Comparisons between the Coriolis coupling results and the centrifugal-sudden ones reveal that ...

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