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Huarte-Larrañaga, Fermín, Manthe, Uwe (2005) Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach. The Journal of Chemical Physics, 123 (20). 204114pp. doi:10.1063/1.2132273

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Reference TypeJournal (article/letter/editorial)
TitleCalculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach
JournalThe Journal of Chemical Physics
AuthorsHuarte-Larrañaga, FermínAuthor
Manthe, UweAuthor
Year2005 (November 22)Volume123
Issue20
PublisherAIP Publishing
DOIdoi:10.1063/1.2132273Search in ResearchGate
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Mindat Ref. ID2298984Long-form Identifiermindat:1:5:2298984:6
GUID0
Full ReferenceHuarte-Larrañaga, Fermín, Manthe, Uwe (2005) Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach. The Journal of Chemical Physics, 123 (20). 204114pp. doi:10.1063/1.2132273
Plain TextHuarte-Larrañaga, Fermín, Manthe, Uwe (2005) Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach. The Journal of Chemical Physics, 123 (20). 204114pp. doi:10.1063/1.2132273
In(2005, November) The Journal of Chemical Physics Vol. 123 (20) AIP Publishing

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Welsch, Ralph, Huarte-Larrañaga, Fermín, Manthe, Uwe (2012) State-to-state reaction probabilities within the quantum transition state framework. The Journal of Chemical Physics, 136 (6). 64117pp. doi:10.1063/1.3684631
Welsch, Ralph, Huarte-Larrañaga, Fermín, Manthe, Uwe (2013) Erratum: “State-to-state reaction probabilities within the quantum transition state framework” [J. Chem. Phys. 136, 064117 (2012)]. The Journal of Chemical Physics, 139 (19). 199901pp. doi:10.1063/1.4834037
Welsch, Ralph, Manthe, Uwe (2014) The role of the transition state in polyatomic reactions: Initial state-selected reaction probabilities of the H + CH4 → H2 + CH3 reaction. The Journal of Chemical Physics, 141 (17). 174313pp. doi:10.1063/1.4900735
Schiffel, Gerd, Manthe, Uwe (2010) A transition state view on reactive scattering: Initial state-selected reaction probabilities for the H+CH4→H2+CH3 reaction studied in full dimensionality. The Journal of Chemical Physics, 133 (17). 174124pp. doi:10.1063/1.3489409
Welsch, Ralph, Manthe, Uwe (2012) Thermal flux based analysis of state-to-state reaction probabilities. Molecular Physics, 110. 703-715 doi:10.1080/00268976.2012.657803
Huarte-Larrañaga, Fermı́n, Manthe, Uwe (2002) Vibrational excitation in the transition state: The CH4+H→CH3+H2 reaction rate constant in an extended temperature interval. The Journal of Chemical Physics, 116 (7). 2863-2869 doi:10.1063/1.1436307
Teixidor, Marc Moix, Huarte-Larrañaga, Fermin (2012) Methane dissociation on Ni(111): Reaction probabilities using direct and initial state selected approaches. Chemical Physics, 399. 264-271 doi:10.1016/j.chemphys.2011.08.016
Manthe, Uwe (1995) Calculation of initial state-selected reaction probabilities by a minimal number of wavepackets. Chemical Physics Letters, 241. 497-501 doi:10.1016/0009-2614(95)00689-2
Mondelo-Martell, Manel, Huarte-Larrañaga, Fermín, Manthe, Uwe (2017) Quantum dynamics of H2 in a carbon nanotube: Separation of time scales and resonance enhanced tunneling. The Journal of Chemical Physics, 147 (8). 84103pp. doi:10.1063/1.4995550
Welsch, Ralph, Manthe, Uwe (2015) Full-dimensional and reduced-dimensional calculations of initial state-selected reaction probabilities studying the H + CH4 → H2 + CH3 reaction on a neural network PES. The Journal of Chemical Physics, 142 (6). 64309pp. doi:10.1063/1.4906825
Ellerbrock, Roman, Manthe, Uwe (2017) H+CH4→ H2+ CH3 initial state-selected reaction probabilities on different potential energy surfaces. Chemical Physics, 482. 106-112 doi:10.1016/j.chemphys.2016.08.032
 
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