Publicacións en colaboración con investigadores/as de Research Canada (36)

2018

  1. Entanglement and co-tunneling of two equivalent protons in hydrogen bond pairs

    Journal of Chemical Physics, Vol. 148, Núm. 10

  2. Reply to the 'Comment on "methanol dimer formation drastically enhances hydrogen abstraction from methanol by OH at low temperature"' by D. Heard, R. Shannon, J. Gomez Martin, R. Caravan, M. Blitz, J. Plane, M. Antiñolo, M. Agundez, E. Jimenez, B. Ballesteros, A. Canosa, G. El Dib, J. Albaladejo and J. Cernicharo,: Phys. Chem. Chem. Phys., 2018, 20, DOI: 10.1039/C7CP04561A

    Physical Chemistry Chemical Physics, Vol. 20, Núm. 12, pp. 8355-8357

2016

  1. Methanol dimer formation drastically enhances hydrogen abstraction from methanol by OH at low temperature

    Physical Chemistry Chemical Physics, Vol. 18, Núm. 32, pp. 22712-22718

2014

  1. Tunneling splitting in double-proton transfer: Direct diagonalization results for porphycene

    Journal of Chemical Physics, Vol. 141, Núm. 17

2013

  1. Communication: Selection rules for tunneling splitting of vibrationally excited levels

    Journal of Chemical Physics, Vol. 139, Núm. 2

  2. New interpretation of proton and deuteron tunneling in 2′- methylacetophenone

    Chemical Physics Letters, Vol. 586, pp. 61-66

  3. Zero-point tunneling splittings in compounds with multiple hydrogen bonds calculated by the rainbow instanton method

    Journal of Physical Chemistry A, Vol. 117, Núm. 43, pp. 11086-11100

2012

  1. The rainbow instanton method: A new approach to tunneling splitting in polyatomics

    Journal of Chemical Physics, Vol. 137, Núm. 22

2008

  1. Mechanisms of double proton transfer. Theory and applications

    Zeitschrift fur Physikalische Chemie, Vol. 222, Núm. 8-9, pp. 1291-1309

  2. Tunneling splitting and level ordering in a CO-stretch fundamental of the formic acid dimer

    Chemical Physics Letters, Vol. 459, Núm. 1-6, pp. 22-26

2007

  1. Correlated double-proton transfer. I. Theory

    Journal of Chemical Physics, Vol. 127, Núm. 17

  2. Multiple Proton Transfer: From Stepwise to Concerted

    Hydrogen-Transfer Reactions (John Wiley and Sons), pp. 895-945

  3. The tautomerization dynamics of porphycene and its isotopomers - Concerted versus stepwise mechanisms

    Chemical Physics Letters, Vol. 436, Núm. 4-6, pp. 314-321

2005

  1. Kinetic isotope effects in multiple proton transfer

    Isotope Effects in Chemistry and Biology (CRC Press), pp. 521-547

  2. Tunneling dynamics of double proton transfer in formic acid and benzoic acid dimers

    Journal of Chemical Physics, Vol. 122, Núm. 13

2004

  1. Calculation of the tunneling splitting in the zero-point level and CO-stretch fundamental of the formic acid dimer

    Chemical Physics Letters, Vol. 395, Núm. 4-6, pp. 339-345

  2. New interpretation of ground- and excited-state tunneling splitting in 2-pyridone·2-hydroxypyridine

    Chemical Physics Letters, Vol. 386, Núm. 4-6, pp. 396-402

  3. Proton transfer dynamics via high resolution spectroscopy in the gas phase and instanton calculations

    Journal of Chemical Physics, Vol. 120, Núm. 24, pp. 11351-11354

2003

  1. Kinetic isotope effects for concerted multiple proton transfer: A direct dynamics study of an active-site model of carbonic anhydrase II

    Journal of the American Chemical Society, Vol. 125, Núm. 1, pp. 243-251

2002

  1. Extremal path approach to rate constant calculations by the linearized semiclassical initial value representation

    Journal of Chemical Physics, Vol. 117, Núm. 13, pp. 6022-6031