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6.772 Aktuelle Fachpublikationen in Journal of Physical Chemistry A


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Verification of Radicals Formation in Ethanol–Water Mixture Based Solution Plasma and Their Relation to the Rate of Reaction

20.11.2015 | Tomohito Sudare; Tomonaga Ueno; Anyarat Watthanaphanit; Nagahiro Saito, Journal of Physical Chemistry A, 2015

Our previous research demonstrated that using ethanol–water mixture as a liquid medium for the synthesis of gold nanoparticles by the solution plasma process (SPP) could lead to an increment of the reaction rate of ∼35.2 times faster than that in pure water. This drastic change was observed when ...


Millimeter Wave Spectrum of the Weakly Bound Complex CH2═CHCN·H2O: Structure, Dynamics, and Implications for Astronomical Search

20.11.2015 | Camilla Calabrese; Annalisa Vigorito; Assimo Maris; Sergio Mariotti; Pantea Fathi; Wolf. D. Geppert; Sonia Melandri, Journal of Physical Chemistry A, 2015

The weakly bound 1:1 complex between acrylonitrile (CH2═CHCN) and water has been characterized spectroscopically in the millimeter wave range (59.6–74.4 GHz) using a Free Jet Absorption Millimeter Wave spectrometer. Precise values of the rotational and quartic centrifugal distortion constants ...


Generalized Intermolecular Interaction Tensor Applied to Long-Range Interactions in Hydrogen and Coinage Metal (Cu, Ag, and Au) Clusters

20.11.2015 | Richard Hatz; Markus Korpinen; Vesa Hänninen; Lauri Halonen, Journal of Physical Chemistry A, 2015

We present a novel formulation for the intermolecular interaction tensor, which is used to describe the long-range electrostatic, induction, and dispersion interactions. Our formulation is based on concepts drawn from combinatorial analysis and Clifford calculus and enables us to present the ...


Vibrational Fingerprints of Low-Lying PtnP2n (n = 1–5) Cluster Structures from Global Optimization Based on Density Functional Theory Potential Energy Surfaces

20.11.2015 | Abdesslem Jedidi; Rui Li; Paolo Fornasiero; Luigi Cavallo; Philippe Carbonniere, Journal of Physical Chemistry A, 2015

Vibrational fingerprints of small PtnP2n (n = 1–5) clusters were computed from their low-lying structures located from a global exploration of their DFT potential energy surfaces with the GSAM code. Five DFT methods were assessed from the CCSD(T) wavenumbers of PtP2 species and CCSD relative ...


Laser-Limited Signatures of Quantum Coherence

19.11.2015 | Roel Tempelaar; Alexei Halpin; Philip J. M. Johnson; Jianxin Cai; R. Scott Murphy; Jasper Knoester; R. J. Dwayne Mil ..., Journal of Physical Chemistry A, 2015

Quantum coherence is proclaimed to promote efficient energy collection by light-harvesting complexes and prototype organic photovoltaics. However, supporting spectroscopic studies are hindered by the problem of distinguishing between the excited state and ground state origin of coherent spectral ...


Anharmonic Vibrational Treatment Exclusively in Curvilinear Valence Coordinates: The Case of Formamide

18.11.2015 | F. Richter; F. Thaunay; D. Lauvergnat; P. Carbonnière, Journal of Physical Chemistry A, 2015

A highly correlated approach using curvilinear valence coordinates is applied to calculate the vibrational fundamentals and some combination modes of the formamide molecule with high accuracy. A series of potential energy surfaces (PESs) has been generated by AGAPES, a program for adaptive ...


Can Highly Oxidized Organics Contribute to Atmospheric New Particle Formation?

18.11.2015 | Ismael K. Ortega; Neil M. Donahue; Theo Kurtén; Markku Kulmala; Cristian Focsa; Hanna Vehkamäki, Journal of Physical Chemistry A, 2015

Highly oxidized organic molecules may play a critical role in new-particle formation within Earth’s atmosphere along with sulfuric acid, which has long been considered as a key compound in this process. Here we explore the interactions of these two partners, using quantum chemistry to find the ...


Exploring the (H2C═PH2)+:N-Base Potential Surfaces: Complexes Stabilized by Pnicogen, Hydrogen, and Tetrel Bonds

17.11.2015 | Janet E. Del Bene; Ibon Alkorta; José Elguero, Journal of Physical Chemistry A, 2015

Ab initio MP2/aug′-cc-pVTZ calculations have been carried out to determine the structures, binding energies, and bonding properties of complexes involving the cation (H2C═PH2)+ and a set of sp-hybridized nitrogen bases including NCCH3, NP, NCCl, NCH, NCF, NCCN, and N2. On each (H2C═PH2)+:N-base ...


Role of Organic Coatings in Regulating N2O5 Reactive Uptake to Sea Spray Aerosol

17.11.2015 | Olivia S. Ryder; Nicole R. Campbell; Holly Morris; Sara Forestieri; Matthew J. Ruppel; Christopher Cappa; Alexei Tiv ..., Journal of Physical Chemistry A, 2015

Previous laboratory measurements and field observations have suggested that the reactive uptake of N2O5 to sea spray aerosol particles is a complex function of particle chemical composition and phase, where surface active organics can suppress the reactive uptake by up to a factor of 60. To date, ...


Au–S Bonding Revealed from the Characterization of Diatomic Gold Sulfide, AuS

17.11.2015 | Damian L. Kokkin; Ruohan Zhang; Timothy C. Steimle; Ian A. Wyse; Bradley W. Pearlman; Thomas D. Varberg, Journal of Physical Chemistry A, 2015

Gold monosulfide, AuS, has been detected and characterized in the gas phase using optical spectroscopy. The symmetries of the ground and low-lying electronic excited states have been determined by application of a synergy of hot and cold laser excitation techniques. The electronic spectra are ...


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