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627 Newest Publications in journal of physical chemistry a

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Superionic Phases of the 1:1 Water–Ammonia Mixture

01-Oct-2015 | Mandy Bethkenhagen; Daniel Cebulla; Ronald Redmer; Sebastien Hamel, Journal of Physical Chemistry A, 2015

We report four structures for the 1:1 water–ammonia mixture showing superionic behavior at high temperature with the space groups P4/nmm, Ima2, Pma2, and Pm, which have been identified from evolutionary random structure search calculations at 0 K. Analyzing the respective pair distribution ...


Assessing the Potential for the Reactions of Epoxides with Amines on Secondary Organic Aerosol Particles

25-Sep-2015 | Santino J. Stropoli; Matthew J. Elrod, Journal of Physical Chemistry A, 2015

Nuclear magnetic resonance techniques were used to study the kinetics and products of the reaction of a variety of epoxides with various amines under varying pH conditions. In agreement with a previous finding, the amine–epoxide reactions were found to be water-catalyzed and not directly ...


Hydrogen-Bonded Networks in Hydride Water Clusters, F–(H2O)n and Cl–(H2O)n: Cubic Form of F–(H2O)7 and Cl–(H2O)7

25-Sep-2015 | Chiaki Ishibashi; Suehiro Iwata; Kaoru Onoe; Hidenori Matsuzawa, Journal of Physical Chemistry A, 2015

The anion–water bonds and hydrogen bonds between water molecules in X–(H2O)n (X = F and Cl, n = 3–7) clusters are analyzed by evaluating the charge-transfer (CT) and dispersion terms for every pair of ions and molecules with the perturbation theory based on the locally projected molecular ...


Simultaneous Interaction of Hydrophilic and Hydrophobic Solvents with Ethylamino Neurotransmitter Radical Cations: Infrared Spectra of Tryptamine+-(H2O)m-(N2)n Clusters (m,n ≤ 3)

22-Sep-2015 | Markus Schütz; Kenji Sakota; Raphael Moritz; Matthias Schmies; Takamasa Ikeda; Hiroshi Sekiya; Otto Dopfer, Journal of Physical Chemistry A, 2015

Solvation of biomolecules by a hydrophilic and hydrophobic environment strongly affects their structure and function. Here, the structural, vibrational, and energetic properties of size-selected clusters of the microhydrated tryptamine cation with N2 ligands, TRA+-(H2O)m-(N2)n (m,n ≤ 3), are ...


The Water Dimer Investigated in the 2OH Spectral Range Using Cavity Ring-Down Spectroscopy

22-Sep-2015 | N. Suas-David; T. Vanfleteren; T. Földes; S. Kassi; R. Georges; M. Herman, Journal of Physical Chemistry A, 2015

Two setups based on CW cavity ring-down spectroscopy were used at Bruxelles and Rennes to record jet-cooled water dimer absorption between 7188 and 7285, and between 7357 and 7386 cm–1. Some 19 absorption features are reported, significantly more than in the literature. Limited high-resolution ...


Time-Resolved Infrared Reflectance Studies of the Dehydration-Induced Transformation of Uranyl Nitrate Hexahydrate to the Trihydrate Form

22-Sep-2015 | Timothy J. Johnson; Lucas E. Sweet; David E. Meier; Edward J. Mausolf; Eunja Kim; Philippe F. Weck; Edgar C. Buck; B ..., Journal of Physical Chemistry A, 2015

Uranyl nitrate is a key species in the nuclear fuel cycle. However, this species is known to exist in different states of hydration, including the hexahydrate ([UO2(NO3)2(H2O)6] often called UNH), the trihydrate [UO2(NO3)2(H2O)3 or UNT], and in very dry environments the dihydrate form ...


Identification of Di(oxymethylene)glycol in the Raman Spectrum of Formaldehyde Aqueous Solutions by ab Initio Molecular Dynamics Simulations and Quantum Chemistry Calculations

16-Sep-2015 | Pauline Delcroix; Marco Pagliai; Gianni Cardini; Didier Bégué; Benjamin Hanoune, Journal of Physical Chemistry A, 2015

Di(oxymethylene)glycol forms in formaldehyde aqueous solutions by polymerization of methanediol. The structure and hydrogen bond interactions of di(oxymethylene)glycol with water were characterized by performing Car–Parrinello molecular dynamics simulations. The anharmonic vibrational frequencies ...


Local Mode Approach to OH Stretch Spectra of Benzene–(H2O)n Clusters, n = 2–7

15-Sep-2015 | Daniel P. Tabor; Ryoji Kusaka; Patrick S. Walsh; Timothy S. Zwier; Edwin L. Sibert III, Journal of Physical Chemistry A, 2015

Isomer-specific resonant ion-dip infrared spectra are presented for benzene–water (Bz–(H2O)n) clusters with two to seven water molecules. Local mode Hamiltonians based on scaled M06-2X/6-311++G(2d,p) density functional calculations are presented that accurately model the spectra across the entire ...


The Role of Catalysis in Alkanediol Decomposition: Implications for General Detection of Alkanediols and Their Formation in the Atmosphere

14-Sep-2015 | Manoj Kumar; Joseph S. Francisco, Journal of Physical Chemistry A, 2015

Quantum chemical calculations have been carried out to investigate the gas-phase structure, stability, and decomposition of the two simplest alkanediols, methanediol and 1,1-ethanediol, in the presence of various catalysts. Three different conformers for monomeric alkanediols namely cis, trans, ...


Multiple-Timestep ab Initio Molecular Dynamics Using an Atomic Basis Set Partitioning

09-Sep-2015 | Ryan P. Steele, Journal of Physical Chemistry A, 2015

This work describes an approach to accelerate ab initio Born–Oppenheimer molecular dynamics (MD) simulations by exploiting the inherent timescale separation between contributions from different atom-centered Gaussian basis sets. Several MD steps are propagated with a cost-efficient, low-level ...


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