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1

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

Journal:

New Journal of Physics

Year:

2013

Language:

english

File:

PDF, 598 KB

english, 2013

2

The multi-layer multi-configuration time-dependent Hartree method for bosons: Theory, implementation, and applications

Cao, Lushuai, Krönke, Sven, Vendrell, Oriol, Schmelcher, Peter

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 2.09 MB

english, 2013

3

Coherent dynamics in cavity femtochemistry: application of the multi-configuration time-dependent Hartree method.

Vendrell, Oriol

Journal:

Chemical Physics

Year:

2018

Language:

english

File:

PDF, 1.25 MB

english, 2018

4

Dynamik und Infrarotspektroskopie des protonierten Wasser-Dimers

Oriol Vendrell, Fabien Gatti, Hans-Dieter Meyer

Journal:

Angewandte Chemie

Year:

2007

Language:

german

File:

PDF, 136 KB

german, 2007

5

Strong Isotope Effects in the Infrared Spectrum of the Zundel Cation

Oriol Vendrell, Fabien Gatti, Hans-Dieter Meyer

Journal:

Angewandte Chemie

Year:

2009

Language:

english

File:

PDF, 265 KB

english, 2009

6

Dynamics and Infrared Spectroscopy of the Protonated Water Dimer

Oriol Vendrell, Fabien Gatti, Hans-Dieter Meyer

Journal:

Angewandte Chemie International Edition

Year:

2007

Language:

english

File:

PDF, 136 KB

english, 2007

7

Strong Isotope Effects in the Infrared Spectrum of the Zundel Cation

Oriol Vendrell, Fabien Gatti, Hans-Dieter Meyer

Journal:

Angewandte Chemie International Edition

Year:

2009

Language:

english

File:

PDF, 266 KB

english, 2009

8

Generation of Highly Damaging H2O+ Radicals by Inner Valence Shell Ionization of Water

Oriol Vendrell, Spas D. Stoychev, Lorenz S. Cederbaum

Journal:

Year:

2010

Language:

english

File:

PDF, 231 KB

english, 2010

9

Photoinduced proton transfer from the green fluorescent protein chromophore to a water molecule: analysis of the transfer coordinate

Oriol Vendrell, Ricard Gelabert, Miquel Moreno, José M. Lluch

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 300 KB

english, 2004

10

On the planarity of the tropolone molecule in the excited state: A time dependent DFT geometry optimisation

Ricard Casadesús, Oriol Vendrell, Miquel Moreno, José M. Lluch

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 186 KB

english, 2005

11

On the intramolecular proton transfer of 3-hydroxyflavone in the first singlet excited state: A theoretical study

Ricard Casadesús, Oriol Vendrell, Miquel Moreno, José M. Lluch, Keiji Morokuma

Journal:

Chemical Physics

Year:

2006

Language:

english

File:

PDF, 317 KB

english, 2006

12

Presence of Calmodulin and Calmodulin-Binding Proteins in the Nuclei of Brain Cells

Montserrat Vendrell, Rosa Aligué, Oriol Bachs, Joan Serratosa

Journal:

Journal of Neurochemistry

Year:

1991

Language:

english

File:

PDF, 1.55 MB

english, 1991

13

Nuclear Calmodulin-Binding Proteins in Rat Neurons

Maria Jesús Pujol, Ramon Bosser, Montserrat Vendrell, Joan Serratosa, Oriol Bachs

Journal:

Journal of Neurochemistry

Year:

1993

Language:

english

File:

PDF, 1.43 MB

english, 1993

14

Suitable coordinates for quantum dynamics: Applications using the multiconfiguration time-dependent Hartree (MCTDH) algorithm

Loïc Joubert-Doriol, Benjamin Lasorne, Fabien Gatti, Markus Schröder, Oriol Vendrell, Hans-Dieter Meyer

Journal:

Computational and Theoretical Chemistry

Year:

2012

Language:

english

File:

PDF, 1.57 MB

english, 2012

15

Multilayer multiconfiguration time-dependent Hartree method: Implementation and applications to a Henon–Heiles Hamiltonian and to pyrazine

Vendrell, Oriol, Meyer, Hans-Dieter

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.18 MB

english, 2011

16

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

Journal:

Angewandte Chemie International Edition

Year:

2013

Language:

english

File:

PDF, 1.18 MB

english, 2013

17

Ultrafast hydrogen migration in acetylene cation driven by non-adiabatic effects

Madjet, Mohamed El-Amine, Li, Zheng, Vendrell, Oriol

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 2.81 MB

english, 2013

18

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, José M.

Journal:

Journal of Chemical Theory and Computation

Year:

2008

Language:

english

File:

PDF, 275 KB

english, 2008

19

Exploring the Effects of Intramolecular Vibrational Energy Redistribution on the Operation of the Proton Wire in Green Fluorescent Protein

Vendrell, Oriol, Gelabert, Ricard, Moreno, Miquel, Lluch, José M.

Journal:

Journal of Physical Chemistry B

Year:

2008

Language:

english

File:

PDF, 1.43 MB

english, 2008

20

Potential Energy Landscape of the Photoinduced Multiple Proton-Transfer Process in the Green Fluorescent Protein: Classical Molecular Dynamics and Multiconfigurational Electronic Structure Calculations

Vendrell, Oriol, Gelabert, Ricard, Moreno, Miquel, Lluch, José M.

Journal:

Journal of the American Chemical Society

Year:

2006

Language:

english

File:

PDF, 433 KB

english, 2006

21

Operation of the Proton Wire in Green Fluorescent Protein. A Quantum Dynamics Simulation

Vendrell, Oriol, Gelabert, Ricard, Moreno, Miquel, Lluch, José M.

Journal:

Journal of Physical Chemistry B

Year:

2008

Language:

english

File:

PDF, 652 KB

english, 2008

22

Molecular Dynamics of Excited State Intramolecular Proton Transfer: 2-(2‘-Hydroxyphenyl)-4-methyloxazole in Gas Phase, Solution, and Protein Environments †

Vendrell, Oriol, Moreno, Miquel, Lluch, José M., Hammes-Schiffer, Sharon

Journal:

Journal of Physical Chemistry B

Year:

2004

Language:

english

File:

PDF, 415 KB

english, 2004

23

A proton between two waters: insight from full-dimensional quantum-dynamics simulations of the [H2O–H–OH2]+ cluster

Vendrell, Oriol, Meyer, Hans-Dieter

Journal:

Physical Chemistry Chemical Physics

Year:

2008

Language:

english

File:

PDF, 1.58 MB

english, 2008

24

2004 Student Activities Committee e-mail addresses

Vendrell, Oriol, Meyer, Hans-Dieter

Journal:

IEEE Potentials

Year:

2005

Language:

english

File:

PDF, 195 KB

english, 2005

25

Berichtigung: 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

Journal:

Angewandte Chemie

Year:

2014

Language:

german

File:

PDF, 138 KB

german, 2014

26

Full dimensional (15 dimensional) quantum-dynamical simulation of the protonated water-dimer IV: Isotope effects in the infrared spectra of D(D[sub 2]O)[sub 2][sup +], H(D[sub 2]O)[sub 2][sup +], and D(H[sub 2]O)[sub 2][sup +] isotopologues

Vendrell, Oriol, Gatti, Fabien, Meyer, Hans-Dieter

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 518 KB

english, 2009

27

Fast hydrogen elimination from the [Ru(PH[sub 3])[sub 3](CO)(H)[sub 2]] and [Ru(PH[sub 3])[sub 4](H)[sub 2]] complexes in the first singlet excited states: A diabatic quantum dynamics study

Vendrell, Oriol, Moreno, Miquel, Lluch, José M.

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 386 KB

english, 2004

28

Coherent Electron Hole Dynamics Near a Conical Intersection

Timmers, Henry, Li, Zheng, Shivaram, Niranjan, Santra, Robin, Vendrell, Oriol, Sandhu, Arvinder

Journal:

Physical Review Letters

Year:

2014

Language:

english

File:

PDF, 693 KB

english, 2014

29

Corrigendum: 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

Journal:

Angewandte Chemie International Edition

Year:

2014

Language:

english

File:

PDF, 138 KB

english, 2014

30

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, Oriol, Moreno, Miquel, Lluch, José M.

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 374 KB

english, 2002

31

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

Journal:

Physical Review Letters

Year:

2013

Language:

english

File:

PDF, 1.15 MB

english, 2013

32

Ultrafast Dynamics of Photoionized Acetylene

Madjet, Mohamed El-Amine, Vendrell, Oriol, Santra, Robin

Journal:

Physical Review Letters

Year:

2011

Language:

english

File:

PDF, 471 KB

english, 2011

33

Dynamics of fluctuations in a quantum system

Chen, Yi-Jen, Pabst, Stefan, Li, Zheng, Vendrell, Oriol, Santra, Robin

Journal:

Physical Review A

Year:

2014

Language:

english

File:

PDF, 543 KB

english, 2014

34

Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water dimer. II. Infrared spectrum and vibrational dynamics

Vendrell, Oriol, Gatti, Fabien, Meyer, Hans-Dieter

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 697 KB

english, 2007

35

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, Hans-Dieter

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 462 KB

english, 2005

36

Full-dimensional (15-dimensional) quantum-dynamical simulation of the protonated water dimer. I. Hamiltonian setup and analysis of the ground vibrational state

Vendrell, Oriol, Gatti, Fabien, Lauvergnat, David, Meyer, Hans-Dieter

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 591 KB

english, 2007

37

Chemical reaction dynamics I and electron dynamics in molecules: general discussion

Vendrell, Oriol, Küpper, Jochen, Wolf, Martin, Chapman, Henry, Chergui, Majed, Reid, Katharine, von Haeften, Klaus, Moshammer, Robert, Williams, Gwyn, Tehlar, Andres, Dixit, Gopal, Wörner, Hans Jakob,

Journal:

Faraday Discussions

Year:

2014

Language:

english

File:

PDF, 254 KB

english, 2014

38

Nuclear dynamics during the resonant Auger decay of water molecules

Eroms, Matthis, Vendrell, Oriol, Jungen, Martin, Meyer, Hans-Dieter, Cederbaum, Lorenz S.

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 779 KB

english, 2009

39

Ultrafast Energy Transfer from Solvent to Solute Induced by Subpicosecond Highly Intense THz Pulses

Mishra, Pankaj Kr., Vendrell, Oriol, Santra, Robin

Journal:

Journal of Physical Chemistry B

Year:

2015

Language:

english

File:

PDF, 577 KB

english, 2015

40

Multiconfiguration time-dependent Hartree impurity solver for nonequilibrium dynamical mean-field theory

Balzer, Karsten, Li, Zheng, Vendrell, Oriol, Eckstein, Martin

Journal:

Physical Review B

Year:

2015

Language:

english

File:

PDF, 1.73 MB

english, 2015

41

Core-level transient absorption spectroscopy as a probe of electron hole relaxation in photoionized H + (H 2 O) n

Li, Zheng, El-Amine Madjet, Mohamed, Vendrell, Oriol, Santra, Robin

Journal:

Faraday Discussions

Year:

2014

Language:

english

File:

PDF, 1.76 MB

english, 2014

42

Correction to “Ultrafast Energy Transfer from Solvent to Solute Induced by Subpicosecond Highly Intense THz Pulses”

Mishra, Pankaj Kr., Vendrell, Oriol, Santra, Robin

Journal:

Journal of Physical Chemistry B

Year:

2015

File:

PDF, 109 KB

2015

43

Non-Born-Oppenheimer dynamics of the photoionized Zundel cation: A quantum wavepacket and surface-hopping study

Li, Zheng, Madjet, Mohamed El-Amine, Vendrell, Oriol

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 736 KB

english, 2013

44

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

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 671 KB

english, 2009

45

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

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.72 MB

english, 2012

46

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

Journal:

Angewandte Chemie

Year:

2013

Language:

english

File:

PDF, 904 KB

english, 2013

47

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

Journal:

Physical Review E

Year:

2016

Language:

english

File:

PDF, 2.77 MB

english, 2016

48

Ultrafast Charge Transfer of a Valence Double Hole in Glycine Driven Exclusively by Nuclear Motion

Li, Zheng, Vendrell, Oriol, Santra, Robin

Journal:

Physical Review Letters

Year:

2015

Language:

english

File:

PDF, 723 KB

english, 2015

49

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:

Journal of the American Chemical Society

Year:

2017

Language:

english

File:

PDF, 1.09 MB

english, 2017

50

Electronic decoherence following photoionization: Full quantum-dynamical treatment of the influence of nuclear motion

Arnold, Caroline, Vendrell, Oriol, Santra, Robin

Journal:

Physical Review A

Year:

2017

Language:

english

File:

PDF, 531 KB

english, 2017

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