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Vendrell, Oriol, Meyer, Hans-Dieter (2008) A proton between two waters: insight from full-dimensional quantum-dynamics simulations of the [H2O–H–OH2]+ cluster. Physical Chemistry Chemical Physics, 10 (32). 4692pp. doi:10.1039/b807317a

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Reference TypeJournal (article/letter/editorial)
TitleA proton between two waters: insight from full-dimensional quantum-dynamics simulations of the [H2O–H–OH2]+ cluster
JournalPhysical Chemistry Chemical Physics
AuthorsVendrell, OriolAuthor
Meyer, Hans-DieterAuthor
Year2008Volume10
Issue32
PublisherRoyal Society of Chemistry (RSC)
DOIdoi:10.1039/b807317aSearch in ResearchGate
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Mindat Ref. ID4010804Long-form Identifiermindat:1:5:4010804:7
GUID0
Full ReferenceVendrell, Oriol, Meyer, Hans-Dieter (2008) A proton between two waters: insight from full-dimensional quantum-dynamics simulations of the [H2O–H–OH2]+ cluster. Physical Chemistry Chemical Physics, 10 (32). 4692pp. doi:10.1039/b807317a
Plain TextVendrell, Oriol, Meyer, Hans-Dieter (2008) A proton between two waters: insight from full-dimensional quantum-dynamics simulations of the [H2O–H–OH2]+ cluster. Physical Chemistry Chemical Physics, 10 (32). 4692pp. doi:10.1039/b807317a
In(2008) Physical Chemistry Chemical Physics Vol. 10 (32) Royal Society of Chemistry (RSC)

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Meng, Qingyong, Faraji, Shirin, Vendrell, Oriol, Meyer, Hans-Dieter (2012) Full dimensional quantum-mechanical simulations for the vibronic dynamics of difluorobenzene radical cation isomers using the multilayer multiconfiguration time-dependent Hartree method. The Journal of Chemical Physics, 137 (13). 134302pp. doi:10.1063/1.4755372
Vendrell, Oriol, Gatti, Fabien, Meyer, Hans-Dieter (2007) Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water dimer. II. Infrared spectrum and vibrational dynamics. The Journal of Chemical Physics, 127 (18). 184303pp. doi:10.1063/1.2787596
Vendrell, Oriol, Gatti, Fabien, Meyer, Hans-Dieter (2009) Full dimensional (15 dimensional) quantum-dynamical simulation of the protonated water-dimer IV: Isotope effects in the infrared spectra of D(D2O)2+, H(D2O)2+, and D(H2O)2+ isotopologues. The Journal of Chemical Physics, 131 (3). 34308pp. doi:10.1063/1.3183166
Vendrell, Oriol, Gatti, Fabien, Lauvergnat, David, Meyer, Hans-Dieter (2007) Full-dimensional (15-dimensional) quantum-dynamical simulation of the protonated water dimer. I. Hamiltonian setup and analysis of the ground vibrational state. The Journal of Chemical Physics, 127 (18). 184302pp. doi:10.1063/1.2787588
Vendrell, Oriol, Meyer, Hans-Dieter (2005) Proton conduction along a chain of water molecules. Development of a linear model and quantum dynamical investigations using the multiconfiguration time-dependent Hartree method. The Journal of Chemical Physics, 122 (10). 104505pp. doi:10.1063/1.1859274
Vendrell, Oriol, Brill, Michael, Gatti, Fabien, Lauvergnat, David, Meyer, Hans-Dieter (2009) Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water-dimer III: Mixed Jacobi-valence parametrization and benchmark results for the zero point energy, vibrationally excited states, and infrared spectrum. The Journal of Chemical Physics, 130 (23). 234305pp. doi:10.1063/1.3152488
Eroms, Matthis, Vendrell, Oriol, Jungen, Martin, Meyer, Hans-Dieter, Cederbaum, Lorenz S. (2009) Nuclear dynamics during the resonant Auger decay of water molecules. The Journal of Chemical Physics, 130 (15). 154307pp. doi:10.1063/1.3117902
Bradley, Jonathan P., Tripon, Carmen, Filip, Claudiu, Brown, Steven P. (2009) Determining relative proton–proton proximities from the build-up of two-dimensional correlation peaks in 1H double-quantum MAS NMR: insight from multi-spin density-matrix simulations. Physical Chemistry Chemical Physics, 11 (32). 6941pp. doi:10.1039/b906400a
Vendrell, Oriol, Gatti, Fabien, Meyer, Hans-Dieter (2007) Dynamics and Infrared Spectroscopy of the Protonated Water Dimer. Angewandte Chemie International Edition, 46 (36). 6918-6921 doi:10.1002/anie.200702201
Joubert-Doriol, Loïc, Lasorne, Benjamin, Gatti, Fabien, Schröder, Markus, Vendrell, Oriol, Meyer, Hans-Dieter (2012) Suitable coordinates for quantum dynamics: Applications using the multiconfiguration time-dependent Hartree (MCTDH) algorithm. Computational and Theoretical Chemistry, 990. 75-89 doi:10.1016/j.comptc.2011.12.015
Schröder, Markus, Gatti, Fabien, Lauvergnat, David, Meyer, Hans-Dieter, Vendrell, Oriol (2022) The coupling of the hydrated proton to its first solvation shell. Nature Communications, 13 (1) doi:10.1038/s41467-022-33650-w
 
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