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Publications Vendrell's Group

  1. Meng, Q.; Schröder, M.; and Meyer, H.-D.
    J. Chem. Theory Comput. 17 (2021), 2702
    High-Dimensional Quantum Dynamics Study on Excitation-Specific Surface Scattering Including Lattice Effects of a Five-Atom SurfaceCell
  2. Domínguez-Gutiérrez, F. J.; Martínez-Flores, C; Krstic, P.S.; Cabrera-Trujillo, R and von Toussaint, U.
    Rad. Phys. Chem. 179 (2021), 109166
    Theoretical study of the formation of C18H and C18H2 molecules by low energy irradiation with atomic and molecular hydrogen
  3. Bao, J. L.; Welch, B. K.; Ulusoy, I. S.; Zhang, X.; Xu, X.; Wilson, A. K. and Truhlar, D. G.
    J. Phys. Chem. A 124 (2020), 9757
    Predicting Bond Dissociation Energies and Bond Lengths of Coordinatively Unsaturated Vanadium–Ligand Bonds
  4. Tello Marmolejo, Javier; Björnsson, Benjamin; Cabrera-Trujillo, Remigio; Isaksson, Oscar and Hanstorp, Dag
    Opt. Express 28 (2020), 30410
    Visualization of spherical aberration using an optically levitated droplet as a light source
  5. Cabrera-Trujillo, Remigio; Vendrell, Oriol and Cederbaum, Lorenz S.
    Phys. Rev. A 102 (2020), 032820
    Interatomic Coulombic decay of a Li dimer in a coupled electron and nuclear dynamics approach
  6. Cabrera-Trujillo, R.; Bruhns, H. and Savin, D. W.
    Phys. Rev. A 101 (2020), 052708
    Acceptance-angle effects on the charge transfer and energy-loss cross sections for collisions of C4+ with atomic hydrogen
  7. Cabrera-Trujillo, Remigio and El Hachimi, A. G.
    J. Phys. B: At. Mol. Opt. Phys. 53 (2020), 135203
    Calculation of the electronic, nuclear, rotational, and vibrational stopping cross sections for H atoms irradiation on H2, N2 and O2 gas targets at low collision energies
  8. Cabrera-Trujillo, Remijio and Vendrell, Oriol
    Am. J. Phys. 88 (2020), 1103
    On the virial theorem for a particle in a box: Accounting for Cauchy's boundary condition
  9. Marmolejo, Javier Tello; Isaksson, Oscar; Cabrera-Trujillo, Remigio; Giesselmann, Niels C. and Hanstorp, Dag
    Am. J. Phys. 88 (2020), 490
    A fully manipulable damped driven harmonic oscillator using optical levitation
  10. Martínez-Flores, César and Cabrera-Trujillo, Remijio
    Matter and Radiation at Extremes 5 (2020) 02440
    High pressure effects on the excitation spectra and dipole properties of Li, Be+, and B2+ atoms under confinement
  11. Ulusoy, Inga and Vendrell, Oriol
    J. Chem. Phys. 153 (2020), 044108
    Dynamics and spectroscopy of molecular ensembles in a lossy microcavity
  12. Gottschalk, Hannes C.; Poblotzki, Anja; Fatima, Mariyam; Obenchain, Daniel A.; Pérez, Cristóbal; Antony, Jens; Auer, Alexander A.; Baptista, Leonardo; Benoit, David M.; Bistoni, Giovanni; Bohle, Fabian; Dahmani, Rahma; Firaha, Dzmitry; Grimme, Stefan; Hansen, Andreas; Harding, Michael E.; Hochlaf, Majdi; Holzer, Christof; Jansen, Georg; Klopper, Wim; Kopp, Wassja A.; Krasowska, Małgorzata; Kröger, Leif C.; Leonhard, Kai; Al-Mogren, Muneerah Mogren; Mouhib, Halima; Neese, Frank; Pereira, Max N.; Prakash, Muthuramalingam; Ulusoy, Inga S.; Mata, Ricardo A.; Suhm, Martin A.; Schnell, Melanie
    J. Chem. Phys. 152 (2020),164303
    The first microsolvation step for furans: New experiments and benchmarking strategies
  13. Schröder, Markus
    J. Chem. Phys. 152 (2020), 024108
    Transforming high-dimensional potential energy surfaces into a canonical polyadic decomposition using Monte Carlo methods
  14. Aebersold,Lucas E.; Ulusoy, Inga; Wilson, Angela K.
    Phys. Rev. A 100 (2019),023406
    Coupled electron and nuclear motion in strong laser fields
  15. Thimmakondu, Venkatesan S.; Ulusoy, Inga; Wilson, Angela K.; Karton, Amir
    J. Phys. Chem. A 123 2019, 6618
    Theoretical Studies of Two Key Low-Lying Carbenes of C5H2 Missing in the Laboratory
  16. Ulusoy, Inga; Gomez, Johana and Vendrell, Oriol
    J. Phys. Chem. A 123 (2019), 8832
    Modifying the Nonradiative Decay Dynamics through Conical Intersections via Collective Coupling to a Cavity Mode
  17. Hanna, Athiya Mahmud; Vendrell, Oriol and Santra, Robin
    Structural Dynamics 6 (2019), 024101
    Time-resolved x-ray/optical pump-probe simulations on N2 molecules
  18. Vendrell, Oriol
    Phys. Rev. Lett. 121 (2018), 253001
    Collective Jahn-Teller interactions through light-matter coupling in a cavity
  19. 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
  20. 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
  21. Vendrell, Oriol
    Chemical Physics 509 (2018), 55
    Coherent dynamics in cavity femtochemistry: Application of the multi-configuration time-dependent Hartree method
  22. 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
  23. 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
  24. 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
  25. 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
  26. 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
  27. 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
  28. 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
  29. 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
  30. 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
  31. Karamatskou, Antonia; Santra, Robin and Vendrell, Oriol
    J. Phys. Chem. Lett. 8 (2017), 5543
    Ab Initio Investigation of Nonlinear Mode Coupling in C60
  32. Li, Zheng and Vendrell, Oriol
    Structural Dynamics 3 (2016), 043203
    Correlated proton-electron hole dynamics in protonated water clusters upon extreme ultraviolet photoionization
  33. 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
  34. 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
  35. 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
  36. 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
  37. 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
  38. 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
  39. 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
  40. 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
  41. 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
  42. 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
  43. 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
  44. 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
  45. 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
  46. 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
  47. 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
  48. Dixit, Gopal; Vendrell, Oriol and Santra, Robin
    PNAS 109 (2012), 11636
    Imaging electronic quantum motion with light
  49. 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\
  50. 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
  51. 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
  52. Madjet, Mohamed El-Amine; Vendrell, Oriol and Santra, Robin
    Phys. Rev. Lett. 107 (2011), 263002
    Ultrafast Dynamics of Photoionized Acetylene
  53. 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
  54. 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.
  55. 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
  56. 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
  57. 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
  58. 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.
  59. 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
  60. 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
  61. 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.
  62. 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
  63. 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
  64. 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
  65. 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
  66. Vendrell, Oriol; Gatti, Fabien and Meyer, H.-D.
    Angew. Chem., Int. Ed. 46 (2007), 6918
    Dynamics and Infrared Spectroscopy of the Protonated Water Dimer
  67. 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
  68. 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
  69. 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
  70. 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
  71. 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
  72. 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
  73. 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
  74. 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
  75. 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: 2021-05-12
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