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Publications AK Vendrell

  1. Hanna, Athiya Mahmud; Vendrell, Oriol and Santra, Robin
    Structural Dynamics 6 (2019), 024101
    Time-resolved x-ray/optical pump-probe simulations on N2 molecules
  2. Vendrell, Oriol
    Phys. Rev. Lett. 121 (2018), 253001
    Collective Jahn-Teller interactions through light-matter coupling in a cavity
  3. Bazzi, Sophia; Welsch, Ralph; Vendrell, Oriol and Santra, Robin
    J. Phys. Chem. A 122 (2018), 1004
    Challenges in XUV Photochemistry Simulations: A Case Study on Ultrafast Fragmentation Dynamics of the Benzene Radical Cation
  4. Arnold, Caroline; Vendrell, Oriol; Welsch, Ralph and Santra, Robin
    Phys. Rev. Lett. 120 (2018), 123001
    Control of Nuclear Dynamics through Conical Intersections and Electronic Coherences
  5. Vendrell, Oriol
    Chemical Physics 509 (2018), 55
    Coherent dynamics in cavity femtochemistry: Application of the multi-configuration time-dependent Hartree method
  6. Mishra, Pankaj Kr.; Bettaque, Vincent; Vendrell, Oriol; Santra, Robin and Welsch, Ralph
    J. Phys. Chem. A 122 (2018), 5211
    Prospects of Using High-Intensity THz Pulses To Induce Ultrafast Temperature-Jumps in Liquid Water
  7. Ochmann, Miguel; Hussain, Abid; von Ahnen, Inga; Cordones, Amy A.; Hong, Kiryong; Lee, Jae Hyuk; Ma, Rory; Adamczyk, Katrin; Kim, Tae Kyu; Schoenlein, Robert W.; Vendrell, Oriol and Huse, Nils
    J. Am. Chem. Soc. 140 (2018), 6554
    UV-Photochemistry of the Disulfide Bond: Evolution of Early Photoproducts from Picosecond X-ray Absorption Spectroscopy at the Sulfur K-Edge
  8. Ochmann, Miguel; von Ahnen, Inga; Cordones, Amy A.; Hussain, Abid; Lee, Jae Hyuk; Hong, Kiryong; Adamczyk, Katrin; Vendrell, Oriol; Kim, Tae Kyu; Schoenlein, Robert W. and Huse, Nils
    J. Am. Chem. Soc. 139 (2017), 4797
    Light-Induced Radical Formation and Isomerization of an Aromatic Thiol in Solution Followed by Time-Resolved X-ray Absorption Spectroscopy at the Sulfur K-Edge
  9. Arnold, Caroline; Vendrell, Oriol and Santra, Robin
    Phys. Rev. A 95 (2017), 033425
    Electronic decoherence following photoionization: Full quantum-dynamical treatment of the influence of nuclear motion
  10. Hanna, Athiya Mahmud; Vendrell, Oriol; Ourmazd, Abbas and Santra, Robin
    Phys. Rev. A 95 (2017), 043419
    Laser control over the ultrafast Coulomb explosion of N22+ after Auger decay: A quantum-dynamics investigation
  11. Baumann, Arne; Bazzi, Sophia; Rompotis, Dimitrios; Schepp, Oliver; Azima, Armin; Wieland, Marek; Popova-Gorelova, Daria; Vendrell, Oriol; Santra, Robin and Drescher, Markus
    Phys. Rev. A 96 (2017), 013428
    Weak-field few-femtosecond VUV photodissociation dynamics of water isotopologues
  12. Rudenko, A.; Inhester, L.; Hanasaki, K.; Li, X.; Robatjazi, S. J.; Erk, B.; Boll, R.; Toyota, K.; Hao, Y.; Vendrell, O.; Bomme, C.; Savelyev, E.; Rudek, B.; Foucar, L.; Southworth, S. H.; Lehmann, C. S.; Kraessig, B.; Marchenko, T.; Simon, M.; Ueda, K.; Ferguson, K. R.; Bucher, M.; Gorkhover, T.; Carron, S.; Alonso-Mori, R.; Koglin, J. E.; Correa, J.; Williams, G. J.; Boutet, S.; Young, L.; Bostedt, C.; Son, S.-K.; Santra, R. and Rolles, D.
    Nature 546 (2017), 129
    Femtosecond response of polyatomic molecules to ultra-intense hard X-rays
  13. Li, Zheng; Inhester, Ludger; Liekhus-Schmaltz, Chelsea; Curchod, Basile F. E.; Snyder, James W.; Medvedev, Nikita; Cryan, James; Osipov, Timur; Pabst, Stefan; Vendrell, Oriol; Bucksbaum, Phil and Martinez, Todd J.
    Nature Communications 8 (2017), 453
    Ultrafast isomerization in acetylene dication after carbon K-shell ionization
  14. Hussain, Abid; Huse, Nils and Vendrell, Oriol
    Structural Dynamics 4 (2017), 054102
    Sensitivity of core-level spectroscopy to electrostatic environments of nitrile groups: An ab initio study
  15. Karamatskou, Antonia; Santra, Robin and Vendrell, Oriol
    J. Phys. Chem. Lett. 8 (2017), 5543
    Ab Initio Investigation of Nonlinear Mode Coupling in C60
  16. Li, Zheng and Vendrell, Oriol
    Structural Dynamics 3 (2016), 043203
    Correlated proton-electron hole dynamics in protonated water clusters upon extreme ultraviolet photoionization
  17. Mishra, Pankaj Kr.; Vendrell, Oriol and Santra, Robin
    Phys. Rev. E 93 (2016), 032124
    Subpicosecond energy transfer from a highly intense THz pulse to water: A computational study based on the TIP4P/2005 rigid-water-molecule model
  18. Fung, R.; Ourmazd, A.; Hanna, A. M.; Vendrell, O.; Ramakrishna, S.; Seideman, T.; Santra, R. and Ourmazd, A.
    Nature 532 (2016), 471
    Dynamics from noisy data with extreme timing uncertainty
  19. Wolter, B.; Pullen, M. G.; Le, A.-T.; Baudisch, M.; Doblhoff-Dier, K.; Senftleben, A.; Hemmer, M.; Schröter, C. D.; Ullrich, J.; Pfeifer, T.; Moshammer, R.; Gräfe, S.; Vendrell, O.; Lin, C. D. and Biegert, J.
    Science 354 (2016), 308
    Ultrafast electron diffraction imaging of bond breaking in di-ionized acetylene
  20. Li, Zheng; Vendrell, Oriol and Santra, Robin
    Phys. Rev. Lett. 115 (2015), 143002
    Ultrafast Charge Transfer of a Valence Double Hole in Glycine Driven Exclusively by Nuclear Motion
  21. Balzer, Karsten; Li, Zheng; Vendrell, Oriol and Eckstein, Martin
    Phys. Rev. B 91 (2015), 045136
    Multiconfiguration time-dependent Hartree impurity solver for nonequilibrium dynamical mean-field theory
  22. Mishra, Pankaj Kr.; Vendrell, Oriol and Santra, Robin
    J. Phys. Chem. B 119 (2015), 8080
    Ultrafast Energy Transfer from Solvent to Solute Induced by Subpicosecond Highly Intense THz Pulses
  23. Chen, Yi-Jen; Pabst, Stefan; Li, Zheng; Vendrell, Oriol and Santra, Robin
    Phys. Rev. A 89 (2014), 052113
    Dynamics of fluctuations in a quantum system
  24. Timmers, Henry; Li, Zheng; Shivaram, Niranjan; Santra, Robin; Vendrell, Oriol and Sandhu, Arvinder
    Phys. Rev. Lett. 113 (2014), 113003
    Coherent Electron Hole Dynamics Near a Conical Intersection
  25. Li, Zheng; Madjet, Mohamed El-Amine; Vendrell, Oriol and Santra, Robin
    Faraday Discuss. 171 (2014), 457
    Core-level transient absorption spectroscopy as a probe of electron hole relaxation in photoionized H+(H2O)n
  26. Krönke, Sven; Cao, Lushuai; Vendrell, Oriol and Schmelcher, Peter
    New J. Phys. 15 (2013), 063018
    Non-equilibrium quantum dynamics of ultra-cold atomic mixtures: the multi-layer multi-configuration time-dependent Hartree method for bosons
  27. Li, Zheng; Madjet, Mohamed El-Amine; Vendrell, Oriol and Santra, Robin
    Phys. Rev. Lett. 110 (2013), 038302
    Correlated Dynamics of the Motion of Proton-Hole Wave Packets in a Photoionized Water Cluster
  28. Madjet, Mohamed El-Amine; Li, Zheng and Vendrell, Oriol
    The Journal of Chemical Physics 138 (2013), 094311
    Ultrafast hydrogen migration in acetylene cation driven by non-adiabatic effects
  29. Li, Zheng; Madjet, Mohamed El-Amine and Vendrell, Oriol
    The Journal of Chemical Physics 138 (2013), 094313
    Non-Born-Oppenheimer dynamics of the photoionized Zundel cation: A quantum wavepacket and surface-hopping study
  30. Cao, Lushuai; Krönke, Sven; Vendrell, Oriol and Schmelcher, Peter
    The Journal of Chemical Physics 139 (2013), 134103
    The multi-layer multi-configuration time-dependent Hartree method for bosons: Theory, implementation, and applications
  31. Mishra, Pankaj Kr.; Vendrell, Oriol and Santra, Robin
    Angewandte Chemie International Edition 52 (2013), 13685
    Ultrafast Energy Transfer to Liquid Water by Sub-Picosecond High-Intensity Terahertz Pulses: An Ab Initio Molecular Dynamics Study
  32. Dixit, Gopal; Vendrell, Oriol and Santra, Robin
    PNAS 109 (2012), 11636
    Imaging electronic quantum motion with light
  33. Dunford, R. W.; Southworth, S. H.; Ray, D.; Kanter, E. P.; Krässig, B.; Young, L.; Arms, D. A.; Dufresne, E. M.; Walko, D. A.; Vendrell, O.; Son, S.-K. and Santra, R.
    Phys. Rev. A 86 (2012), 033401
    Evidence for interatomic Coulombic decay in Xe K-shell-vacancy decay of XeF\_\2\
  34. Joubert-Doriol, Loïc; Lasorne, Benjamin; Gatti, Fabien; Schröder, Markus; Vendrell, Oriol and Meyer, Hans-Dieter
    Computational and Theoretical Chemistry 990 (2012), 75
    Suitable coordinates for quantum dynamics: Applications using the multiconfiguration time-dependent Hartree (MCTDH) algorithm
  35. Meng, Qingyong; Faraji, Shirin; Vendrell, Oriol and Meyer, Hans-Dieter
    The Journal of Chemical Physics 137 (2012), 134302
    Full dimensional quantum-mechanical simulations for the vibronic dynamics of difluorobenzene radical cation isomers using the multilayer multiconfiguration time-dependent Hartree method
  36. Madjet, Mohamed El-Amine; Vendrell, Oriol and Santra, Robin
    Phys. Rev. Lett. 107 (2011), 263002
    Ultrafast Dynamics of Photoionized Acetylene
  37. Vendrell, Oriol and Meyer, Hans-Dieter
    J. Chem. Phys. 134 (2011), 044135
    Multilayer multiconfiguration time-dependent Hartree method: Implementation and applications to a Henon–Heiles Hamiltonian and to pyrazine
  38. Vendrell, Oriol; Stoychev, Spas and Cederbaum, Lorenz S.
    ChemPhysChem 11 (2010), 1006
    Generation of highly damaging H2O+ radical by inner valence-shell ionization of water.
  39. Eroms, Matthis; Vendrell, Oriol; Jungen, Martin; Meyer, Hans-Dieter and Cederbaum, Lorenz S.
    J. Chem. Phys. 130 (2009), 154307
    Nuclear dynamics during the resonant Auger decay of water molecules
  40. Vendrell, Oriol; Brill, Michael; Gatti, Fabien; Lauvergnat, David and Meyer, Hans-Dieter
    J. Chem. Phys. 130 (2009), 234305
    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
  41. Vendrell, Oriol; Gatti, Fabien and Meyer, Hans-Dieter
    J. Chem. Phys. 131 (2009), 034308
    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
  42. Vendrell, Oriol; Gatti, Fabien and Meyer, H.-D.
    Angew. Chem., Int. Ed. 48 (2009), 352
    Strong Isotope Effects in the Infrared Spectrum of the Zundel Cation.
  43. Vendrell, O.; Gelabert, R.; Moreno, M. and Lluch, J. M
    Journal of Physical Chemistry B 112 (2008), 55005511
    Operation of the Proton Wire in Green Fluorescent Protein. A Quantum Dynamics Simulation
  44. Vendrell, Oriol; Gelabert, Ricard; Moreno, Miquel and Lluch, Jose M.
    J. Chem. Theory Comput. 4 (2008), 1138
    A Potential Energy Function for Heterogeneous Proton-Wires. Ground and Photoactive States of the Proton-Wire in the Green Fluorescent Protein
  45. Vendrell, O.; Gelabert, R.; Moreno, M. and Lluch, J. M.
    J. Phys. Chem. B 112 (2008), 13443
    Exploring the Effects of Intramolecular Vibrational Energy Redistribution on the Operation of the Proton Wire in Green Fluorescent Protein.
  46. Vendrell, Oriol and Meyer, Hans-Dieter
    Phys. Chem. Chem. Phys. 10 (2008), 4692
    A proton between two waters: insight from full-dimensional quantum-dynamics simulations of the [H2O-H-OH2]+ cluster
  47. Brill, M. R.; Vendrell, O; Gatti,F and Meyer, H.-D.
    in: High Performance Computing in Science and Engineering `07ed: Nagel, Wolfgang E. and Kröner, Dietmar and Resch, Michael(2008)
    Shared Memory Parallelization of the Multi-Configuration Time-Dependent Hartree Method and Application to the Dynamics and Spectroscopy of the Protonated Water-Dimer
  48. Vendrell, O.; Gatti, F.; Lauvergnat, D. and Meyer, H. -D
    J. Chem. Phys. 127 (2007), 184302
    Full-dimensional (15-dimensional) quantum-dynamical simulation of the protonated water dimer. I. Hamiltonian setup and analysis of the ground vibrational state
  49. Vendrell, O.; Gatti, F. and Meyer, H. -D
    J. Chem. Phys. 127 (2007), 184303
    Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water dimer. II. Infrared spectrum and vibrational dynamics
  50. Vendrell, Oriol; Gatti, Fabien and Meyer, H.-D.
    Angew. Chem., Int. Ed. 46 (2007), 6918
    Dynamics and Infrared Spectroscopy of the Protonated Water Dimer
  51. Casadesus, R.; Vendrell, O.; Moreno, M.; Lluch, J. M. and Morokuma, K.
    Chem. Phys. 325 (2006), 243
    On the intramolecular proton transfer of 3-hydroxyflavone in the first singlet excited state: A theoretical study
  52. Vendrell, O.; Gelabert, R.; Moreno, M. and Lluch, J. M.
    J. Am. Chem. Soc. 128 (2006), 3564
    Potential energy landscape of the photoinduced multiple proton-transfer process in the green fluorescent protein: Classical molecular dynamics and multiconfigurational electronic structure calculations
  53. Casadesus, R.; Vendrell, O.; Moreno, M. and Lluch, J. M.
    Chem. Phys. Lett. 405 (2005), 187
    On the planarity of the tropolone molecule in the A(1)B(2) excited state: A time dependent DFT geometry optimisation
  54. Vendrell, Oriol and Meyer, H.-D.
    J. Chem. Phys. 122 (2005), 104505
    Proton conduction along a chain of water molecules. Development of a linear model and quantum dynamical investigations using the multiconfiguration time-dependent Hartree method
  55. Vendrell, O.; Moreno, M. and Lluch, J. M.
    J. Chem. Phys. 121 (2004), 6258
    Fast hydrogen elimination from the [Ru(PH3)3(CO)(H)2] and [Ru(PH3)4(H)2] complexes in the first singlet excited states: A diabatic quantum dynamics study
  56. Vendrell, O.; Moreno, M.; Lluch, J. M. and Hammes-Schiffer, S.
    J. Phys. Chem. B 108 (2004), 6616
    Molecular dynamics of excited state intramolecular proton transfer: 2-(2 '-hydroxyphenyl)-4-methyloxazole in gas phase, solution, and protein environments
  57. Vendrell, Oriol; Gelabert, Ricard; Moreno, Miquel and Lluch, José M.
    Chemical Physics Letters 396 (2004), 202
    Photoinduced proton transfer from the green fluorescent protein chromophore to a water molecule: analysis of the transfer coordinate
  58. Vendrell, O.; Moreno, M. and Lluch, J. M.
    J. Chem. Phys. 117 (2002), 7525
    A combined nuclear dynamics and electronic study of the coupling between the internal rotation of the methyl group and the intramolecular proton transfer in 5-methyltropolone
  59. Rodríguez-Santiago, L.; Vendrell, O.; Tejero, I.; Sodupe, M. and Bertran, J.
    Chem. Phys. Lett. 334 (2001), 112
    Solvent-assisted catalysis in the enolization of acetaldehyde radical cation
Latest Revision: 2019-03-19
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