Department of Molecular Physics
Dept. Molecular Physics
Logo CSIC
 
scientific papers
 

Publications 2017

  • “ Density Functional Theory Study of the Thermodynamic and Raman Vibrational Properties of γ‑UO3 Polymorph ”
    F. Colmenero, L. J. Bonales, J. Cobos and V. Timón.
    The Journal of Physical Chemistry C, 121(27), 14507−14516 (2017).
    DOI: 10.1021/acs.jpcc.7b04389

  • “ Structural, mechanical and vibrational study of uranyl silicate mineral soddyite by DFT calculations ”
    F. Colmenero, L. J. Bonales, J. Cobos and V. Timón.
    Journal of Solid State Chemistry, 253, 249–257 (2017).
    DOI: 10.1016/j.jssc.2017.06.002

  • “ Study of the thermal stability of studtite by in situ Raman spectroscopy and DFT calculations ”
    F. Colmenero, L. J. Bonales, J. Cobos and V. Timón.
    Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 174, 245–253 (2017).
    DOI: 10.1016/j.saa.2016.11.040

  • “ Thermodynamic and Mechanical Properties of the Rutherfordine Mineral Based on Density Functional Theory ”
    F. Colmenero, L. J. Bonales, J. Cobos and V. Timón.
    The Journal of Physical Chemistry C, 121(11), 5994–6001 (2017).
    DOI: 10.1021/acs.jpcc.7b00699

  • “ Accurate Frequency Determination of Vibration–Rotation and Rotational Transitions of SiH+ ”
    José L. Doménech, Stephan Schlemmer, and Oskar Asvany.
    The Astrophysical Journal, 849(1), 60-63 (2017).
    DOI: 10.3847/1538-4357/aa8fca   DIGITAL.CSIC   arXiv:1710.00581

  • “ Comment on ‘Ab initio study: the potential energy curves and rovibrational spectrum of low-lying excited states of HCl+ cation’ (Molecular Physics, 114:19, 2817–2823) ”
    José L. Doménech
    Molecular Physics 115, 1465-1466 (2017).
    DOI: 10.1080/00268976.2017.1317860

  • “ Simulations and spectra of water in CO matrices ”
    R. Escribano, E. Artacho, A. Kouchi, T. Hama, Y. Kimura, H. Hidaka, N. Watanabe
    Physical Chemistry Chemical Physics 19, 7280-7287 (2017).
    DOI: 10.1039/C6CP08248C

  • “ Vibrational spectra and physico-chemical properties of astrophysical analogs ”
    P.C. Gómez, R. Escribano
    Physical Chemistry Chemical Physics 19, 26582-26588 (2017).
    DOI: 10.1039/C7CP04695B

  • “ Molecular dynamic simulations of N2-broadened methane line shapes and comparison with experiments ”
    T. Le, J. L. Doménech, M. Lepère, H. Tran
    The Journal of Chemical Physics 146, 094305 (2017).
    DOI: 10.1063/1.4976978

  • “ High resolution stimulated Raman spectroscopy from collisionally populated states after optical pumping: the 3ν2←2ν2 and ν2+2ν4+ν5←2ν4+ν5 Q branches of 12C2H2 and the 3ν2←2ν2 Q branch of 12C2D2 ”
    Raúl Z. Martínez, Dionisio Bermejo, Gianfranco Di Lonardo, Luciano Fusina.
    Journal of Raman Spectroscopy, 48(2), 251–257 (2017).
    DOI: 10.1002/jrs.5005

  • “ High-resolution stimulated Raman spectroscopy from collisionally populated states after optical pumping (II): 13C2H2, 13C12CH2, 13C12CD2 and 13C2D2 ”
    Raúl Z. Martínez, Dionisio Bermejo, Gianfranco Di Lonardo, Luciano Fusina.
    Journal of Raman Spectroscopy, 48(8), 1020-1025 (2017).
    DOI: 10.1002/jrs.5066

  • “ Laboratory study of methyl isocyanate ices under astrophysical conditions ”
    B. Maté, G. Molpeceres, V. Timón, I. Tanarro, R. Escribano, J. C. Guillemin, J. Cernicharo and V. J. Herrero.
    Monthly Notices of the Royal Astronomical Society, 470(4), 4222-4230 (2017).
    DOI: 10.1093/mnras/stx1461

  • “ Physical and spectroscopic properties of pure C2H4 and CH4:C2H4 ices ”
    Germán Molpeceres, Miguel Angel Satorre, Juan Ortigoso, Alexandre Zanchet, Ramón Luna, Carlos Millán, Rafael Escribano, Isabel Tanarro, Víctor J. Herrero and Belén Maté.
    Monthly Notices of the Royal Astronomical Society, 466(2), 1894-1902 (2017).
    DOI: 10.1093/mnras/stw3166

  • “ Structure and infrared spectra of hydrocarbon interstellar dust analogs ”
    Germán Molpeceres, Vicente Timón, Miguel Jiménez-Redondo, Rafael Escribano, Belén Maté, Isabel Tanarro and Víctor J. Herrero.
    Physical Chemistry Chemical Physics, 19, 1352-1360 (2017).
    DOI: 10.1039/C6CP06043A

  • “ Molecular description of steady supersonic free jets ”
    S. Montero.
    Physics of Fluids, 29, 096101 (2017).
    DOI: 10.1063/1.5001250   DIGITAL.CSIC

  • “ BiVO3: A Bi-based material with promising uv-visible light absorption properties ”
    C. S. Praveen, Lorenzo Maschio, Michel Rérat, V. Timon, M. Valant.
    Physical Review B 96, 165152 (2017).
    DOI: 10.1103/PhysRevB.96.165152   DIGITAL.CSIC

  • “ Densities and refractive indices of ethane and ethylene at astrophysically relevant temperatures ”
    M.A.Satorre, C.Millán, G.Molpeceres, R.Luna, B.Maté, M.Domingo, R.Escribano and C.Santonja.
    Icarus, 296, 179-182 (2017).
    DOI: 10.1016/j.icarus.2017.05.005

  • “ The local electronic properties of individual Pt atoms adsorbed on TiO2(110) studied by Kelvin probe force microscopy and first-principles simulations ”
    A. Yurtsever, D. Fernández-Torre, J. Onoda, M. Abe, S. Morita, Y. Sugimoto, and R. Pérez.
    Nanoscale 9 (18), 5812 (2017).
    DOI: 10.1016/j.icarus.2017.05.00510.1039/C6NR07550A