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8,806 Newest Publications in journal of physical chemistry a
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19-Jan-2018 | U. Reeta Felscia; Beulah J. M. Rajkumar; Monickaraj Nidya; Pranitha Sankar, Journal of Physical Chemistry A, 2018
An investigation of the electrostatic interactions between histidine and silver have been analyzed using density functional theory (DFT). Variations in the structural parameters were identified to be significant at those atoms of histidine near the silver cluster. The shifting of frontier ...
19-Jan-2018 | Patricio González-Navarrete; Juan Andrés; Monica Calatayud, Journal of Physical Chemistry A, 2018
A detailed density functional theory study is presented to clarify the mechanistic aspects of the methanol (CH3OH) dehydrogenation process to yield hydrogen (H2) and formaldehyde (CH2O). A gas-phase vanadium oxide cluster is used as a model system to represent reduced V(III) oxides supported on ...
19-Jan-2018 | Mirosław Karbowiak; Czesław Rudowicz; Jakub Cichos, Journal of Physical Chemistry A, 2018
The virtual lack of information on electronic spectra of divalent lanthanide elements (Ln2+) other than Sm2+, Eu2+, Tm2+, and Yb2+ has prompted us to set for synthesis and characterization of novel Ln2+ systems. First successful attempt concerned SrCl2/Nd2+ single crystals. Here, we report ...
19-Jan-2018 | Jin-Chang Guo; Lin-Yan Feng; Xiao-Ying Zhang; Hua-Jin Zhai, Journal of Physical Chemistry A, 2018
We report on the computational design of star-like CBe5Au5+ cluster with planar pentacoordinate carbon (ppC), which is also classified as a superalkali cation. Relevant isovalent CBe5Aunn–4 (n = 2–4), BBe5Au5, and NBe5Au52+ clusters with ppC/B/N are studied as well. Global-minimum structures of ...
19-Jan-2018 | Laura F. Pinelo; Elsbeth R. Klotz; William R. Wonderly; Leif O. Paulson; Sharon C. Kettwich; Jan Kubelka; David T. A ..., Journal of Physical Chemistry A, 2018
Complexes of lithium atoms with ethylene have been identified as potential hydrogen storage materials. As a Li atom approaches an ethylene molecule, two distinct low-lying electronic states are established; one is the 2A1 electronic state (for C2v geometries) that is repulsive but supports a ...
19-Jan-2018 | Kirill S. Ershov; Sergei A. Kochubei; Vitaly G. Kiselev; Alexey V. Baklanov, Journal of Physical Chemistry A, 2018
The UV-photodissociation at 266 nm of a widely used TiO2 precursor, titanium tetraisopropoxide (Ti(OiPr)4, TTIP), was studied under molecular-beam conditions. Using the MS-TOF technique, atomic titanium and titanium(II) oxide (TiO) were detected among the most abundant photofragments. ...
19-Jan-2018 | P. Kraus; D. A. Obenchain; I. Frank, Journal of Physical Chemistry A, 2018
Accurate data sets including noncovalent interactions have become essential for benchmarking computational methods. However, while there is much focus on obtaining an accurate description of relative energies, reliable prediction of accurate equilibrium geometries is also important. To facilitate ...
18-Jan-2018 | Georges Trinquier; Jean-Paul Malrieu, Journal of Physical Chemistry A, 2018
Rather unexpected spin-symmetry breakings of mean-field single determinants occur in singlet ground states of many families of alternating conjugated hydrocarbons which accept a full on-bond electron pairing. These symmetry breakings may be seen as an indication of the existence of unpaired ...
18-Jan-2018 | Masaki Okuda; Kaoru Ohta; Keisuke Tominaga, Journal of Physical Chemistry A, 2018
To investigate the relationship between the structural degrees of freedom around a vibrational probe and the rotational relaxation process of a solute in solution, we studied the anisotropy decays of three different N3-derivatized amino acids in primary alcohol solutions. By performing ...
18-Jan-2018 | Sophia Bazzi; Ralph Welsch; Oriol Vendrell; Robin Santra, Journal of Physical Chemistry A, 2018
The challenges of simulating extreme ultraviolet (XUV)-induced dissociation dynamics of organic molecules on a multitude of coupled potential energy surfaces are discussed for the prototypical photoionization of benzene. The prospects of Koopmans’ theorem-based electronic structure calculations ...