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5.390 Aktuelle Fachpublikationen in Journal of Physical Chemistry Arss
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) ...
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 ...
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
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 ...
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 ...
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 ...
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
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 ...
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 ...