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5.390 Aktuelle Fachpublikationen in Journal of Physical Chemistry A


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) ...


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 ...


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


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 ...


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 ...


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 ...


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


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 ...


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


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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