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Theoretical Chemistry Group Heidelberg

Prof. Dr. Oriol Vendrell - Publications

Last modified: December 06, 2024
  1. Quantum dynamics simulation of exciton-polariton transport
    Krupp, Niclas; Groenhof, Gerrit; Vendrell, Oriol;
    arXiv.org, (2024),
    doi: 10.48550/arXiv.2410.23739
  2. Time-Dependent Resonant Inelastic X-ray Scattering of Pyrazine at the Nitrogen K-Edge: A Quantum Dynamics Approach
    Freibert, Antonia; Mendive-Tapia, David; Huse, Nils; Vendrell, Oriol;
    Journal of Chemical Theory and Computation, 20 (2024), 2167
    doi: 10.1021/acs.jctc.3c01259
  3. Compact sum-of-products form of the molecular electronic Hamiltonian based on canonical polyadic decomposition
    Sasmal, Sudip; Schröder, Markus; Vendrell, Oriol;
    The Journal of Chemical Physics, 160 (2024), 064109
    doi: 10.1063/5.0192012
  4. Rebuilding the vibrational wavepacket in TRAS using attosecond X-ray pulses
    Wang, Chao; Gong, Maomao; Zhao, Xi; Nan, Quan Wei; Yu, Xin Yue; Cheng, Yongjun; Kimberg, Victor; Liu, Xiao-Jing; Vendrell, Oriol; Ueda, Kiyoshi; Zhang, Song Bin;
    Communications Physics, 7 (2024), 1
    doi: 10.1038/s42005-023-01507-3
  5. Inverse Optically-Induced Ring Currents in Ring-Shaped Molecules
    Nandipati, Krishna Reddy; Sasmal, Sudip; Vendrell, Oriol;
    The Journal of Physical Chemistry Letters, (2024), 5034
    doi: 10.1021/acs.jpclett.4c00570
  6. Core-Hole Coherent Spectroscopy in Molecules
    Rodríguez-Cuenca, Emilio; Picón, Antonio; Oberli, Solène; Kuleff, Alexander I.; Vendrell, Oriol;
    Physical Review Letters, 132 (2024), 263202
    doi: 10.1103/PhysRevLett.132.263202
  7. Collective rovibronic dynamics of a diatomic gas coupled by cavity
    Krupp, Niclas; Vendrell, Oriol;
    Physical Review Research, 6 (2024), 033134
    doi: 10.1103/PhysRevResearch.6.033134
  8. Tracking conical intersection passage with time-resolved resonant Auger scattering
    Wang, Chao; Kimberg, Victor; Gong, Maomao; Cheng, Yongjun; Liu, Xiao-Jing; Vendrell, Oriol; Ueda, Kiyoshi; Zhang, Song Bin;
    Physical Review A, 110 (2024), 042811
    doi: 10.1103/PhysRevA.110.042811
  9. Strong-Coupling Modification of Singlet-Fission Dynamical Pathways
    Wallner, Lisamaria; Remnant, Charlotte; Vendrell, Oriol;
    The Journal of Physical Chemistry A, 128 (2024), 8897
    doi: 10.1021/acs.jpca.4c04207
  10. A fully dynamical description of time-resolved resonant inelastic X-ray scattering of pyrazine
    Freibert, Antonia; Mendive-Tapia, David; Vendrell, Oriol; Huse, Nils;
    Physical Chemistry Chemical Physics, 26 (2024), 22572
    doi: 10.1039/D4CP00914B
  11. Optimal Mode Combination in the Multiconfiguration Time-Dependent Hartree Method through Multivariate Statistics: Factor Analysis and Hierarchical Clustering
    Mendive-Tapia, David; Meyer, Hans-Dieter; Vendrell, Oriol;
    Journal of Chemical Theory and Computation, 19 (2023), 1144
    doi: 10.1021/acs.jctc.2c01089
  12. Vibrational Energy Redistribution and Polaritonic Fermi Resonances in the Strong Coupling Regime
    Gómez, Johana A.; Vendrell, Oriol;
    The Journal of Physical Chemistry A, 127 (2023), 1598
    doi: 10.1021/acs.jpca.2c08608
  13. Cavity Jahn-Teller polaritons in molecules
    Nandipati, Krishna R.; Vendrell, Oriol;
    Physical Review A, 107 (2023), L061101
    doi: 10.1103/PhysRevA.107.L061101
  14. Modification of Thermal Chemical Rates in a Cavity via Resonant Effects in the Collective Regime
    Sun, Jing; Vendrell, Oriol;
    The Journal of Physical Chemistry Letters, 14 (2023), 8397
    doi: 10.1021/acs.jpclett.3c02199
  15. Mixed quantum-classical dynamics for near term quantum computers
    Bultrini, Daniel; Vendrell, Oriol;
    Communications Physics, 6 (2023), 1
    doi: 10.1038/s42005-023-01451-2
  16. Coupling Molecular Systems with Plasmonic Nanocavities: A Quantum Dynamics Approach
    Jamshidi, Zahra; Kargar, Kimia; Mendive-Tapia, David; Vendrell, Oriol;
    The Journal of Physical Chemistry Letters, 14 (2023), 11367
    doi: 10.1021/acs.jpclett.3c02935
  17. Time-Resolved Resonant Auger Scattering Clocks Distortion of a Molecule
    Wang, Chao; Gong, Maomao; Cheng, Yongjun; Kimberg, Victor; Liu, Xiao-Jing; Vendrell, Oriol; Ueda, Kiyoshi; Zhang, Song Bin;
    The Journal of Physical Chemistry Letters, 14 (2023), 5475
    doi: 10.1021/acs.jpclett.3c01347
  18. Electron-rotation coupling in UV photodissociation of aligned diatomics
    Liu, Yan Rong; Kimberg, Victor; Wu, Yong; Wang, Jian Guo; Vendrell, Oriol; Zhang, Song Bin;
    Physical Review Research, 4 (2022), 013066
    doi: 10.1103/PhysRevResearch.4.013066
  19. Dipole-induced processes in ${\mathrm{HeH}}^{+}$ produced by an excited Li($2p$) neighbor: From charge transfer to virtual photon dissociation, and formation of LiH and LiHe
    Cabrera-Trujillo, R.; Vendrell, O.; Cederbaum, L. S.;
    Physical Review A, 105 (2022), 053104
    doi: 10.1103/PhysRevA.105.053104
  20. Suppression and Enhancement of Thermal Chemical Rates in a Cavity
    Sun, Jing; Vendrell, Oriol;
    The Journal of Physical Chemistry Letters, 13 (2022), 4441
    doi: 10.1021/acs.jpclett.2c00974
  21. State-resolved infrared spectrum of the protonated water dimer: revisiting the characteristic proton transfer doublet peak
    Larsson, Henrik R.; Schröder, Markus; Beckmann, Richard; Brieuc, Fabien; Schran, Christoph; Marx, Dominik; Vendrell, Oriol;
    Chemical Science, (2022),
    doi: 10.1039/D2SC03189B
  22. Sum-of-products form of the molecular electronic Hamiltonian and application within the MCTDH method
    Sasmal, Sudip; Vendrell, Oriol;
    The Journal of Chemical Physics, 157 (2022), 134102
    doi: 10.1063/5.0120523
  23. Photodissociation spectroscopy via a rovibrational resonance in intense UV pulses
    Liu, Yan Rong; Kimberg, Victor; Wu, Yong; Wang, Jian Guo; Vendrell, Oriol; Zhang, Song Bin;
    Physical Review Research, 4 (2022), 043001
    doi: 10.1103/PhysRevResearch.4.043001
  24. The coupling of the hydrated proton to its first solvation shell
    Schröder, Markus; Gatti, Fabien; Lauvergnat, David; Meyer, Hans-Dieter; Vendrell, Oriol;
    Nature Communications, 13 (2022), 6170
    doi: 10.1038/s41467-022-33650-w
  25. Polariton entering a continuum: Giant diffuse polaritonic resonance
    Moiseyev, Nimrod; Vendrell, Oriol; Cederbaum, Lorenz S.; Šindelka, Milan;
    Physical Review A, 106 (2022), L051101
    doi: 10.1103/PhysRevA.106.L051101
  26. Ultraviolet Pump–Probe Photodissociation Spectroscopy of Electron-Rotation Coupling in Diatomics
    Liu, Yan Rong; Kimberg, Victor; Wu, Yong; Wang, Jian Guo; Vendrell, Oriol; Zhang, Song Bin;
    The Journal of Physical Chemistry Letters, (2021), 5534
    doi: 10.1021/acs.jpclett.1c01387
  27. Ultrafast Transfer and Transient Entrapment of Photoexcited Mg Electron in Mg@C60
    Madjet, Mohamed El-Amine; Ali, Esam; Carignano, Marcelo; Vendrell, Oriol; Chakraborty, Himadri S.;
    Physical Review Letters, 126 (2021), 183002
    doi: 10.1103/PhysRevLett.126.183002
  28. Generalized discrete truncated Wigner approximation for nonadiabatic quantum-classical dynamics
    Lang, Haifeng; Vendrell, Oriol; Hauke, Philipp;
    The Journal of Chemical Physics, 155 (2021), 024111
    doi: 10.1063/5.0054696
  29. Ultrafast imaging of spontaneous symmetry breaking in a photoionized molecular system
    Li, Min; Zhang, Ming; Vendrell, Oriol; Guo, Zhenning; Zhu, Qianru; Gao, Xiang; Cao, Lushuai; Guo, Keyu; Su, Qin-Qin; Cao, Wei; Luo, Siqiang; Yan, Jiaqing; Zhou, Yueming; Liu, Yunquan; Li, Zheng; Lu, Peixiang;
    Nature Communications, 12 (2021), 4233
    doi: 10.1038/s41467-021-24309-z
  30. Quantum state tomography of molecules by ultrafast diffraction
    Zhang, Ming; Zhang, Shuqiao; Xiong, Yanwei; Zhang, Hankai; Ischenko, Anatoly A.; Vendrell, Oriol; Dong, Xiaolong; Mu, Xiangxu; Centurion, Martin; Xu, Haitan; Miller, R. J. Dwayne; Li, Zheng;
    Nature Communications, 12 (2021), 5441
    doi: 10.1038/s41467-021-25770-6
  31. A bosonic perspective on the classical mapping of fermionic quantum dynamics
    Sun, Jing; Sasmal, Sudip; Vendrell, Oriol;
    The Journal of Chemical Physics, 155 (2021), 134110
    doi: 10.1063/5.0066740
  32. Femtosecond X-ray absorption spectroscopy of pyrazine at the nitrogen K-edge: on the validity of the Lorentzian limit
    Freibert, Antonia; Mendive-Tapia, David; Huse, Nils; Vendrell, Oriol;
    Journal of Physics B: Atomic, Molecular and Optical Physics, 54 (2021), 244003
    doi: 10.1088/1361-6455/ac3846
  33. Dynamical Jahn-Teller effects on the generation of electronic ring currents by circularly polarized light
    Nandipati, Krishna R.; Vendrell, Oriol;
    Physical Review Research, 3 (2021), L042003
    doi: 10.1103/PhysRevResearch.3.L042003
  34. Dynamics and spectroscopy of molecular ensembles in a lossy microcavity
    Ulusoy, Inga S.; Vendrell, Oriol;
    The Journal of Chemical Physics, 153 (2020), 044108
    doi: 10.1063/5.0011556
  35. Interatomic Coulombic decay of a Li dimer in a coupled electron and nuclear dynamics approach
    Cabrera-Trujillo, R.; Vendrell, O.; Cederbaum, L. S.;
    Physical Review A, 102 (2020), 032820
    doi: 10.1103/PhysRevA.102.032820
  36. Electron-rotation coupling in diatomics under strong-field excitation
    Liu, Yan Rong; Wu, Yong; Wang, Jian Guo; Vendrell, Oriol; Kimberg, Victor; Zhang, Song Bin;
    Physical Review A, 102 (2020), 033114
    doi: 10.1103/PhysRevA.102.033114
  37. Non-adiabatic quantum dynamics without potential energy surfaces based on second-quantized electrons: Application within the framework of the MCTDH method
    Sasmal, Sudip; Vendrell, Oriol;
    The Journal of Chemical Physics, 153 (2020), 154110
    doi: 10.1063/5.0028116
  38. On the virial theorem for a particle in a box: Accounting for Cauchy's boundary condition
    Cabrera-Trujillo, R.; Vendrell, O.;
    American Journal of Physics, 88 (2020), 1103
    doi: 10.1119/10.0001802
  39. Photoinduced Vibrations Drive Ultrafast Structural Distortion in Lead Halide Perovskite
    Duan, Hong-Guang; Tiwari, Vandana; Jha, Ajay; Berdiyorov, Golibjon R.; Akimov, Alexey; Vendrell, Oriol; Nayak, Pabitra K.; Snaith, Henry J.; Thorwart, Michael; Li, Zheng; Madjet, Mohamed E.; Miller, R. J. Dwayne;
    Journal of the American Chemical Society, 142 (2020), 16569
    doi: 10.1021/jacs.0c03970
  40. Photodissociation dynamics of the NH molecule under intense VUV pulses
    Liu, Yan Rong; Wu, Yong; Wang, Jian Guo; Vendrell, Oriol; Kimberg, Victor; Zhang, Song Bin;
    Physical Review Research, 2 (2020), 043348
    doi: 10.1103/PhysRevResearch.2.043348
  41. On the generation of electronic ring currents under vibronic coupling effects
    Nandipati, Krishna Reddy; Vendrell, Oriol;
    The Journal of Chemical Physics, 153 (2020), 224308
    doi: 10.1063/5.0031389
  42. Many-photon excitation of organic molecules in a cavity—Superradiance as a measure of coherence
    Ulusoy, Inga S.; Gomez, Johana A.; Vendrell, Oriol;
    The Journal of Chemical Physics, 153 (2020), 244107
    doi: 10.1063/5.0034786
  43. Time-resolved x-ray/optical pump-probe simulations on N2 molecules
    Hanna, Athiya Mahmud; Vendrell, Oriol; Santra, Robin;
    Structural Dynamics, 6 (2019), 024101
    doi: 10.1063/1.5053995
  44. Modifying the Nonradiative Decay Dynamics through Conical Intersections via Collective Coupling to a Cavity Mode
    Ulusoy, Inga S.; Gomez, Johana A.; Vendrell, Oriol;
    The Journal of Physical Chemistry A, 123 (2019), 8832
    doi: 10.1021/acs.jpca.9b07404
  45. Challenges in XUV Photochemistry Simulations: A Case Study on Ultrafast Fragmentation Dynamics of the Benzene Radical Cation
    Bazzi, Sophia; Welsch, Ralph; Vendrell, Oriol; Santra, Robin;
    The Journal of Physical Chemistry A, 122 (2018), 1004
    doi: 10.1021/acs.jpca.7b11543
  46. Control of Nuclear Dynamics through Conical Intersections and Electronic Coherences
    Arnold, Caroline; Vendrell, Oriol; Welsch, Ralph; Santra, Robin;
    Physical Review Letters, 120 (2018), 123001
    doi: 10.1103/PhysRevLett.120.123001
  47. Coherent dynamics in cavity femtochemistry: Application of the multi-configuration time-dependent Hartree method
    Vendrell, Oriol;
    Chemical Physics, 509 (2018), 55
    doi: 10.1016/j.chemphys.2018.02.008
  48. Prospects of Using High-Intensity THz Pulses To Induce Ultrafast Temperature-Jumps in Liquid Water
    Mishra, Pankaj Kr.; Bettaque, Vincent; Vendrell, Oriol; Santra, Robin; Welsch, Ralph;
    The Journal of Physical Chemistry A, 122 (2018), 5211
    doi: 10.1021/acs.jpca.8b00828
  49. UV-Photochemistry of the Disulfide Bond: Evolution of Early Photoproducts from Picosecond X-ray Absorption Spectroscopy at the Sulfur K-Edge
    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; Huse, Nils;
    Journal of the American Chemical Society, 140 (2018), 6554
    doi: 10.1021/jacs.7b13455
  50. Collective Jahn-Teller Interactions through Light-Matter Coupling in a Cavity
    Vendrell, Oriol;
    Physical Review Letters, 121 (2018), 253001
    doi: 10.1103/PhysRevLett.121.253001
  51. 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
    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.; Huse, Nils;
    Journal of the American Chemical Society, 139 (2017), 4797
    doi: 10.1021/jacs.6b12992
  52. Electronic decoherence following photoionization: Full quantum-dynamical treatment of the influence of nuclear motion
    Arnold, Caroline; Vendrell, Oriol; Santra, Robin;
    Physical Review A, 95 (2017), 033425
    doi: 10.1103/PhysRevA.95.033425
  53. Laser control over the ultrafast Coulomb explosion of ${N}_{2}{}^{2+}$ after Auger decay: A quantum-dynamics investigation
    Hanna, Athiya Mahmud; Vendrell, Oriol; Ourmazd, Abbas; Santra, Robin;
    Physical Review A, 95 (2017), 043419
    doi: 10.1103/PhysRevA.95.043419
  54. Weak-field few-femtosecond VUV photodissociation dynamics of water isotopologues
    Baumann, Arne; Bazzi, Sophia; Rompotis, Dimitrios; Schepp, Oliver; Azima, Armin; Wieland, Marek; Popova-Gorelova, Daria; Vendrell, Oriol; Santra, Robin; Drescher, Markus;
    Physical Review A, 96 (2017), 013428
    doi: 10.1103/PhysRevA.96.013428
  55. Femtosecond response of polyatomic molecules to ultra-intense hard X-rays
    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.; Rolles, D.;
    Nature, 546 (2017), 129
    doi: 10.1038/nature22373
  56. Ultrafast isomerization in acetylene dication after carbon K-shell ionization
    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; Martinez, Todd J.;
    Nature Communications, 8 (2017), 453
    doi: 10.1038/s41467-017-00426-6
  57. Sensitivity of core-level spectroscopy to electrostatic environments of nitrile groups: An ab initio study
    Hussain, Abid; Huse, Nils; Vendrell, Oriol;
    Structural Dynamics, 4 (2017), 054102
    doi: 10.1063/1.5003404
  58. Ab Initio Investigation of Nonlinear Mode Coupling in C60
    Karamatskou, Antonia; Santra, Robin; Vendrell, Oriol;
    The Journal of Physical Chemistry Letters, 8 (2017), 5543
    doi: 10.1021/acs.jpclett.7b02573
  59. Correlated proton-electron hole dynamics in protonated water clusters upon extreme ultraviolet photoionization
    Li, Zheng; Vendrell, Oriol;
    Structural Dynamics, 3 (2016), 043203
    doi: 10.1063/1.4939897
  60. Subpicosecond energy transfer from a highly intense THz pulse to water: A computational study based on the TIP4P/2005 rigid-water-molecule model
    Mishra, Pankaj Kr.; Vendrell, Oriol; Santra, Robin;
    Physical Review E, 93 (2016), 032124
    doi: 10.1103/PhysRevE.93.032124
  61. Dynamics from noisy data with extreme timing uncertainty
    Fung, R.; Ourmazd, A.; Hanna, A. M.; Vendrell, O.; Ramakrishna, S.; Seideman, T.; Santra, R.; Ourmazd, A.;
    Nature, 532 (2016), 471
    doi: 10.1038/nature17627
  62. Ultrafast electron diffraction imaging of bond breaking in di-ionized acetylene
    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.; Biegert, J.;
    Science, 354 (2016), 308
    doi: 10.1126/science.aah3429
  63. Ultrafast Charge Transfer of a Valence Double Hole in Glycine Driven Exclusively by Nuclear Motion
    Li, Zheng; Vendrell, Oriol; Santra, Robin;
    Physical Review Letters, 115 (2015), 143002
    doi: 10.1103/PhysRevLett.115.143002
  64. Multiconfiguration time-dependent Hartree impurity solver for nonequilibrium dynamical mean-field theory
    Balzer, Karsten; Li, Zheng; Vendrell, Oriol; Eckstein, Martin;
    Physical Review B, 91 (2015), 045136
    doi: 10.1103/PhysRevB.91.045136
  65. Ultrafast Energy Transfer from Solvent to Solute Induced by Subpicosecond Highly Intense THz Pulses
    Mishra, Pankaj Kr.; Vendrell, Oriol; Santra, Robin;
    The Journal of Physical Chemistry B, 119 (2015), 8080
    doi: 10.1021/acs.jpcb.5b02860
  66. Dynamics of fluctuations in a quantum system
    Chen, Yi-Jen; Pabst, Stefan; Li, Zheng; Vendrell, Oriol; Santra, Robin;
    Physical Review A, 89 (2014), 052113
    doi: 10.1103/PhysRevA.89.052113
  67. Coherent Electron Hole Dynamics Near a Conical Intersection
    Timmers, Henry; Li, Zheng; Shivaram, Niranjan; Santra, Robin; Vendrell, Oriol; Sandhu, Arvinder;
    Physical Review Letters, 113 (2014), 113003
    doi: 10.1103/PhysRevLett.113.113003
  68. Core-level transient absorption spectroscopy as a probe of electron hole relaxation in photoionized H+(H2O)n
    Li, Zheng; Madjet, Mohamed El-Amine; Vendrell, Oriol; Santra, Robin;
    Faraday Discussions, 171 (2014), 457
    doi: 10.1039/C4FD00078A
  69. Non-equilibrium quantum dynamics of ultra-cold atomic mixtures: the multi-layer multi-configuration time-dependent Hartree method for bosons
    Krönke, Sven; Cao, Lushuai; Vendrell, Oriol; Schmelcher, Peter;
    New Journal of Physics, 15 (2013), 063018
    doi: 10.1088/1367-2630/15/6/063018
  70. Correlated Dynamics of the Motion of Proton-Hole Wave Packets in a Photoionized Water Cluster
    Li, Zheng; Madjet, Mohamed El-Amine; Vendrell, Oriol; Santra, Robin;
    Physical Review Letters, 110 (2013), 038302
    doi: 10.1103/PhysRevLett.110.038302
  71. Ultrafast hydrogen migration in acetylene cation driven by non-adiabatic effects
    Madjet, Mohamed El-Amine; Li, Zheng; Vendrell, Oriol;
    The Journal of Chemical Physics, 138 (2013), 094311
    doi: doi:10.1063/1.4793215
  72. Non-Born-Oppenheimer dynamics of the photoionized Zundel cation: A quantum wavepacket and surface-hopping study
    Li, Zheng; Madjet, Mohamed El-Amine; Vendrell, Oriol;
    The Journal of Chemical Physics, 138 (2013), 094313
    doi: doi:10.1063/1.4793274
  73. The multi-layer multi-configuration time-dependent Hartree method for bosons: Theory, implementation, and applications
    Cao, Lushuai; Krönke, Sven; Vendrell, Oriol; Schmelcher, Peter;
    The Journal of Chemical Physics, 139 (2013), 134103
    doi: doi:10.1063/1.4821350
  74. Ultrafast Energy Transfer to Liquid Water by Sub-Picosecond High-Intensity Terahertz Pulses: An Ab Initio Molecular Dynamics Study
    Mishra, Pankaj Kr.; Vendrell, Oriol; Santra, Robin;
    Angewandte Chemie International Edition, 52 (2013), 13685
    doi: 10.1002/anie.201305991
  75. Imaging electronic quantum motion with light
    Dixit, Gopal; Vendrell, Oriol; Santra, Robin;
    Proceedings of the National Academy of Sciences, (2012),
    doi: 10.1073/pnas.1202226109
  76. Evidence for interatomic Coulombic decay in Xe K-shell-vacancy decay of XeF_{2}
    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.; Santra, R.;
    Physical Review A, 86 (2012), 033401
    doi: 10.1103/PhysRevA.86.033401
  77. Suitable coordinates for quantum dynamics: Applications using the multiconfiguration time-dependent Hartree (MCTDH) algorithm
    Joubert-Doriol, Loïc; Lasorne, Benjamin; Gatti, Fabien; Schröder, Markus; Vendrell, Oriol; Meyer, Hans-Dieter;
    Computational and Theoretical Chemistry, 990 (2012), 75
    doi: 10.1016/j.comptc.2011.12.015
  78. Full dimensional quantum-mechanical simulations for the vibronic dynamics of difluorobenzene radical cation isomers using the multilayer multiconfiguration time-dependent Hartree method
    Meng, Qingyong; Faraji, Shirin; Vendrell, Oriol; Meyer, Hans-Dieter;
    The Journal of Chemical Physics, 137 (2012), 134302
    doi: 10.1063/1.4755372
  79. Ultrafast Dynamics of Photoionized Acetylene
    Madjet, Mohamed El-Amine; Vendrell, Oriol; Santra, Robin;
    Phys. Rev. Lett., 107 (2011), 263002
    doi: 10.1103/PhysRevLett.107.263002
  80. Multilayer multiconfiguration time-dependent Hartree method: Implementation and applications to a Henon–Heiles Hamiltonian and to pyrazine
    Vendrell, Oriol; Meyer, Hans-Dieter;
    J. Chem. Phys., 134 (2011), 044135
    doi: 10.1063/1.3535541
  81. Generation of highly damaging H$_2$O$^+$ radical by inner valence-shell ionization of water.
    Vendrell, Oriol; Stoychev, Spas; Cederbaum, Lorenz S.;
    ChemPhysChem, 10.1002/cphc.201000034 (2010),
    doi: 10.1002/cphc.201000034
  82. Nuclear dynamics during the resonant Auger decay of water molecules
    Eroms, Matthis; Vendrell, Oriol; Jungen, Martin; Meyer, Hans-Dieter; Cederbaum, Lorenz S.;
    J. Chem. Phys., 130 (2009), 154307
    doi: 10.1063/1.3117902
  83. 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
    Vendrell, Oriol; Brill, Michael; Gatti, Fabien; Lauvergnat, David; Meyer, Hans-Dieter;
    J. Chem. Phys., 130 (2009), 234305
    doi: 10.1063/1.3152488
  84. Full dimensional (15 dimensional) quantum-dynamical simulation of the protonated water-dimer IV: Isotope effects in the infrared spectra of D(D$_2$O)$_2^+$, H(D$_2$O)$_2^+$, and D(H$_2$O)$_2^+$ isotopologues
    Vendrell, Oriol; Gatti, Fabien; Meyer, Hans-Dieter;
    J. Chem. Phys., 131 (2009), 034308
    doi: 10.1063/1.3183166
  85. Strong Isotope Effects in the Infrared Spectrum of the Zundel Cation.
    Vendrell, Oriol; Gatti, Fabien; Meyer, H.-D.;
    Angew. Chem., Int. Ed., 48 (2009), 352
    doi: 10.1002/anie.200804646
  86. Operation of the Proton Wire in Green Fluorescent Protein. A Quantum Dynamics Simulation
    Vendrell, O.; Gelabert, R.; Moreno, M.; Lluch, J. M;
    Journal of Physical Chemistry B, 112 (2008), 5500
  87. A Potential Energy Function for Heterogeneous Proton-Wires. Ground and Photoactive States of the Proton-Wire in the Green Fluorescent Protein
    Vendrell, Oriol; Gelabert, Ricard; Moreno, Miquel; Lluch, Jos� M.;
    J. Chem. Theory Comput., 4 (2008), 1138
    doi: doi: 10.1021/ct800075w
  88. Exploring the Effects of Intramolecular Vibrational Energy Redistribution on the Operation of the Proton Wire in Green Fluorescent Protein.
    Vendrell, O.; Gelabert, R.; Moreno, M.; Lluch, J. M.;
    J. Phys. Chem. B, 112 (2008), 13443
    doi: 10.1021/jp805049c
  89. A proton between two waters: insight from full-dimensional quantum-dynamics simulations of the [H2O-H-OH2]+ cluster
    Vendrell, Oriol; Meyer, Hans-Dieter;
    Physical Chemistry Chemical Physics, 10 (2008), 4692
  90. Full-dimensional (15-dimensional) quantum-dynamical simulation of the protonated water dimer. I. Hamiltonian setup and analysis of the ground vibrational state
    Vendrell, O.; Gatti, F.; Lauvergnat, D.; Meyer, H. -D;
    J. Chem. Phys., 127 (2007), 184302
  91. Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water dimer. II. Infrared spectrum and vibrational dynamics
    Vendrell, O.; Gatti, F.; Meyer, H. -D;
    J. Chem. Phys., 127 (2007), 184303
  92. Dynamics and Infrared Spectroscopy of the Protonated Water Dimer
    Vendrell, Oriol; Gatti, Fabien; Meyer, H.-D.;
    Angew. Chem., Int. Ed., 46 (2007), 6918
  93. On the intramolecular proton transfer of 3-hydroxyflavone in the first singlet excited state: A theoretical study
    Casadesus, R.; Vendrell, O.; Moreno, M.; Lluch, J. M.; Morokuma, K.;
    Chem. Phys., 325 (2006), 243
    doi: 10.1016/j.chemphys.2005.12.028
  94. Potential energy landscape of the photoinduced multiple proton-transfer process in the green fluorescent protein: Classical molecular dynamics and multiconfigurational electronic structure calculations
    Vendrell, O.; Gelabert, R.; Moreno, M.; Lluch, J. M.;
    J. Am. Chem. Soc., 128 (2006), 3564
    doi: 10.1021/ja0549998
  95. On the planarity of the tropolone molecule in the A(1)B(2) excited state: A time dependent DFT geometry optimisation
    Casadesus, R.; Vendrell, O.; Moreno, M.; Lluch, J. M.;
    Chem. Phys. Lett., 405 (2005), 187
    doi: 10.1016/j.cplett.2005.02.025
  96. Proton conduction along a chain of water molecules. Development of a linear model and quantum dynamical investigations using the multiconfiguration time-dependent Hartree method
    Vendrell, Oriol; Meyer, H.-D.;
    J. Chem. Phys., 122 (2005), 104505
    doi: 10.1063/1.1859274
  97. Fast hydrogen elimination from the [Ru(PH$_3$)$_3$(CO)(H)$_2$] and [Ru(PH$_3$)$_4$(H)$_2$] complexes in the first singlet excited states: A diabatic quantum dynamics study
    Vendrell, O.; Moreno, M.; Lluch, J. M.;
    J. Chem. Phys., 121 (2004), 6258
    doi: 10.1063/1.1783171
  98. Molecular dynamics of excited state intramolecular proton transfer: 2-(2 '-hydroxyphenyl)-4-methyloxazole in gas phase, solution, and protein environments
    Vendrell, O.; Moreno, M.; Lluch, J. M.; Hammes-Schiffer, S.;
    J. Phys. Chem. B, 108 (2004), 6616
    doi: 10.1021/jp037671e
  99. Photoinduced proton transfer from the green fluorescent protein chromophore to a water molecule: analysis of the transfer coordinate
    Vendrell, Oriol; Gelabert, Ricard; Moreno, Miquel; Lluch, José M.;
    Chemical Physics Letters, 396 (2004), 202
    doi: 10.1016/j.cplett.2004.08.028
  100. 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
    Vendrell, O.; Moreno, M.; Lluch, J. M.;
    J. Chem. Phys., 117 (2002), 7525
    doi: 10.1063/1.1503317
  101. Solvent-assisted catalysis in the enolization of acetaldehyde radical cation
    Rodríguez-Santiago, L.; Vendrell, O.; Tejero, I.; Sodupe, M.; Bertran, J.;
    Chemical Physics Letters, 334 (2001), 112
    doi: 10.1016/S0009-2614(00)01458-5
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