Química teórica e computacional
QTEC
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Research Canada
Ottawa, CanadáPublicacións en colaboración con investigadores/as de Research Canada (39)
2018
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Entanglement and co-tunneling of two equivalent protons in hydrogen bond pairs
Journal of Chemical Physics, Vol. 148, Núm. 10
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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
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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
2015
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The infrared spectrum of the He-C2D2 complex
Journal of Chemical Physics, Vol. 142, Núm. 8
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The infrared spectrum of the Ne-C2D2 complex
Journal of Chemical Physics, Vol. 143, Núm. 20
2014
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Tunneling splitting in double-proton transfer: Direct diagonalization results for porphycene
Journal of Chemical Physics, Vol. 141, Núm. 17
2013
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Communication: Selection rules for tunneling splitting of vibrationally excited levels
Journal of Chemical Physics, Vol. 139, Núm. 2
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New interpretation of proton and deuteron tunneling in 2′- methylacetophenone
Chemical Physics Letters, Vol. 586, pp. 61-66
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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
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The rainbow instanton method: A new approach to tunneling splitting in polyatomics
Journal of Chemical Physics, Vol. 137, Núm. 22
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Towards an understanding of the helium-acetylene van der Waals complex
Molecular Physics
2008
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Mechanisms of double proton transfer. Theory and applications
Zeitschrift fur Physikalische Chemie, Vol. 222, Núm. 8-9, pp. 1291-1309
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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
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Correlated double-proton transfer. I. Theory
Journal of Chemical Physics, Vol. 127, Núm. 17
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Multiple Proton Transfer: From Stepwise to Concerted
Hydrogen-Transfer Reactions (John Wiley and Sons), pp. 895-945
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The tautomerization dynamics of porphycene and its isotopomers - Concerted versus stepwise mechanisms
Chemical Physics Letters, Vol. 436, Núm. 4-6, pp. 314-321
2005
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Kinetic isotope effects in multiple proton transfer
Isotope Effects in Chemistry and Biology (CRC Press), pp. 521-547
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Tunneling dynamics of double proton transfer in formic acid and benzoic acid dimers
Journal of Chemical Physics, Vol. 122, Núm. 13
2004
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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
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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