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1

Direct quantum dynamics using variational multi-configuration Gaussian wavepackets

Benjamin Lasorne, Michael J. Bearpark, Michael A. Robb, Graham A. Worth

Journal:

Chemical Physics Letters

Année:

2006

Langue:

english

Fichier:

PDF, 219 KB

english, 2006

2

Non-adiabatic effects in the photodissociation of bromoacetyl chloride

Marie-Christine Bacchus-Montabonel, Nathalie Vaeck, Benjamin Lasorne, Michèle Desouter-Lecomte

Journal:

Chemical Physics Letters

Année:

2003

Langue:

english

Fichier:

PDF, 246 KB

english, 2003

3

Excited-state dynamics

Benjamin Lasorne, Graham A. Worth, Michael A. Robb

Journal:

Wiley Interdisciplinary Reviews: Computational Molecular Science

Année:

2011

Langue:

english

Fichier:

PDF, 435 KB

english, 2011

4

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

Année:

2012

Langue:

english

Fichier:

PDF, 1.57 MB

english, 2012

5

A generalised 17-state vibronic-coupling Hamiltonian model for ethylene

Jornet-Somoza, Joaquim, Lasorne, Benjamin, Robb, Michael A., Meyer, Hans-Dieter, Lauvergnat, David, Gatti, Fabien

Journal:

The Journal of Chemical Physics

Année:

2012

Langue:

english

Fichier:

PDF, 1.11 MB

english, 2012

6

The molecular dissociation of formaldehyde at medium photoexcitation energies: A quantum chemistry and direct quantum dynamics study

Araújo, Marta, Lasorne, Benjamin, Magalhães, Alexandre L., Worth, Graham A., Bearpark, Michael J., Robb, Michael A.

Journal:

The Journal of Chemical Physics

Année:

2009

Langue:

english

Fichier:

PDF, 606 KB

english, 2009

7

Photophysics of the π,π* and n,π* States of Thymine: MS-CASPT2 Minimum-Energy Paths and CASSCF on-the-Fly Dynamics

Asturiol, David, Lasorne, Benjamin, Robb, Michael A., Blancafort, Lluís

Journal:

Journal of Physical Chemistry A

Année:

2009

Langue:

english

Fichier:

PDF, 4.15 MB

english, 2009

8

Vertical transition energies vs. absorption maxima: Illustration with the UV absorption spectrum of ethylene

Lasorne, Benjamin, Jornet-Somoza, Joaquim, Meyer, Hans-Dieter, Lauvergnat, David, Robb, Michael A., Gatti, Fabien

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Année:

2014

Langue:

english

Fichier:

PDF, 684 KB

english, 2014

9

A quantum dynamics study of the benzopyran ring opening guided by laser pulses

Saab, Mohamad, Doriol, Loïc Joubert, Lasorne, Benjamin, Guérin, Stéphane, Gatti, Fabien

Journal:

Chemical Physics

Année:

2014

Langue:

english

Fichier:

PDF, 1.30 MB

english, 2014

10

Controlling S 1 /S 0 Decay and the Balance between Photochemistry and Photostability in Benzene: A Direct Quantum Dynamics Study †

Lasorne, Benjamin, Bearpark, Michael J., Robb, Michael A., Worth, Graham A.

Journal:

Journal of Physical Chemistry A

Année:

2008

Langue:

english

Fichier:

PDF, 357 KB

english, 2008

11

Controlling Product Selection in the Photodissociation of Formaldehyde: Direct Quantum Dynamics from the S 1 Barrier

Araújo, Marta, Lasorne, Benjamin, Magalhães, Alexandre L., Bearpark, Michael J., Robb, Michael A.

Journal:

Journal of Physical Chemistry A

Année:

2010

Langue:

english

Fichier:

PDF, 1.15 MB

english, 2010

12

The Photochemistry of Formaldehyde: Internal Conversion and Molecular Dissociation in a Single Step?

Araujo, Marta, Lasorne, Benjamin, Bearpark, Michael J., Robb, Michael A.

Journal:

Journal of Physical Chemistry A

Année:

2008

Langue:

english

Fichier:

PDF, 196 KB

english, 2008

13

Monitoring the Birth of an Electronic Wavepacket in a Molecule with Attosecond Time-Resolved Photoelectron Spectroscopy

Perveaux, Aurelie, Lauvergnat, David, Gatti, Fabien, Halász, Gábor J., Vibók, Ágnes, Lasorne, Benjamin

Journal:

Journal of Physical Chemistry A

Année:

2014

Langue:

english

Fichier:

PDF, 439 KB

english, 2014

14

A Straightforward Method of Analysis for Direct Quantum Dynamics: Application to the Photochemistry of a Model Cyanine †

Allan, Charlotte S. M., Lasorne, Benjamin, Worth, Graham A., Robb, Michael A.

Journal:

Journal of Physical Chemistry A

Année:

2010

Langue:

english

Fichier:

PDF, 4.38 MB

english, 2010

15

The role of the low-lying dark nπ* states in the photophysics of pyrazine: a quantum dynamics study

Sala, Matthieu, Lasorne, Benjamin, Gatti, Fabien, Guérin, Stéphane

Journal:

Physical Chemistry Chemical Physics

Année:

2014

Langue:

english

Fichier:

PDF, 1.48 MB

english, 2014

16

Controlling the mechanism of fulvene S1/S0 decay: switching off the stepwise population transfer

Mendive-Tapia, David, Lasorne, Benjamin, Worth, Graham A., Bearpark, Michael J., Robb, Michael A.

Journal:

Physical Chemistry Chemical Physics

Année:

2010

Langue:

english

Fichier:

PDF, 1.82 MB

english, 2010

17

New insights into the by-product fatigue mechanism of the photo-induced ring-opening in diarylethenes

Mendive-Tapia, David, Perrier, Aurélie, Bearpark, Michael J., Robb, Michael A., Lasorne, Benjamin, Jacquemin, Denis

Journal:

Physical Chemistry Chemical Physics

Année:

2014

Langue:

english

Fichier:

PDF, 2.98 MB

english, 2014

18

Exploring the sloped-to-peaked S2/S1 seam of intersection of thymine with electronic structure and direct quantum dynamics calculations

Asturiol, David, Lasorne, Benjamin, Worth, Graham A., Robb, Michael A., Blancafort, Lluís

Journal:

Physical Chemistry Chemical Physics

Année:

2010

Langue:

english

Fichier:

PDF, 1.93 MB

english, 2010

19

A generalised vibronic-coupling Hamiltonian model for benzopyran

Joubert-Doriol, Loïc, Lasorne, Benjamin, Lauvergnat, David, Meyer, Hans-Dieter, Gatti, Fabien

Journal:

The Journal of Chemical Physics

Année:

2014

Langue:

english

Fichier:

PDF, 1.74 MB

english, 2014

20

Full-dimensional control of the radiationless decay in pyrazine using the dynamic Stark effect

Saab, Mohamad, Sala, Matthieu, Lasorne, Benjamin, Gatti, Fabien, Guérin, Stéphane

Journal:

The Journal of Chemical Physics

Année:

2014

Langue:

english

Fichier:

PDF, 670 KB

english, 2014

21

Laser control of the radiationless decay in pyrazine using the dynamic Stark effect

Sala, Matthieu, Saab, Mohamad, Lasorne, Benjamin, Gatti, Fabien, Guérin, Stéphane

Journal:

The Journal of Chemical Physics

Année:

2014

Langue:

english

Fichier:

PDF, 1.03 MB

english, 2014

22

Intramolecular Charge Transfer in 4-Aminobenzonitrile Does Not Need the Twist and May Not Need the Bend

Perveaux, Aurelie, Castro, Pedro J., Lauvergnat, David, Reguero, Mar, Lasorne, Benjamin

Journal:

The Journal of Physical Chemistry Letters

Année:

2015

Langue:

english

Fichier:

PDF, 663 KB

english, 2015

23

A curve-crossing model to rationalize and optimize diarylethene dyads

Lasorne, Benjamin, Fihey, Arnaud, Mendive-Tapia, David, Jacquemin, Denis

Journal:

Chemical Science

Année:

2015

Langue:

english

Fichier:

PDF, 5.65 MB

english, 2015

24

Towards converging non-adiabatic direct dynamics calculations using frozen-width variational Gaussian product basis functions

Mendive-Tapia, David, Lasorne, Benjamin, Worth, Graham A., Robb, Michael A., Bearpark, Michael J.

Journal:

The Journal of Chemical Physics

Année:

2012

Langue:

english

Fichier:

PDF, 1.84 MB

english, 2012

25

Automatic generation of active coordinates for quantum dynamics calculations: Application to the dynamics of benzene photochemistry

Lasorne, Benjamin, Sicilia, Fabrizio, Bearpark, Michael J., Robb, Michael A., Worth, Graham A., Blancafort, Lluìs

Journal:

The Journal of Chemical Physics

Année:

2008

Langue:

english

Fichier:

PDF, 881 KB

english, 2008

26

Accidental degeneracy in the spiropyran radical cation: charge transfer between two orthogonal rings inducing ultra-efficient reactivity

Mendive-Tapia, David, Kortekaas, Luuk, Steen, Jorn D., Perrier, Aurélie, Lasorne, Benjamin, Browne, Wesley R., Jacquemin, Denis

Journal:

Physical Chemistry Chemical Physics

Année:

2016

Langue:

english

Fichier:

PDF, 8.45 MB

english, 2016

27

Attosecond electronic and nuclear quantum photodynamics of ozone monitored with time and angle resolved photoelectron spectra

Decleva, Piero, Quadri, Nicola, Perveaux, Aurelie, Lauvergnat, David, Gatti, Fabien, Lasorne, Benjamin, Halász, Gábor J., Vibók, Ágnes

Journal:

Scientific Reports

Année:

2016

Langue:

english

Fichier:

PDF, 2.09 MB

english, 2016

28

Fast and slow excited-state intramolecular proton transfer in 3-hydroxychromone: a two-state story?

Perveaux, Aurelie, Lorphelin, Maxime, Lasorne, Benjamin, Lauvergnat, David

Journal:

Physical Chemistry Chemical Physics

Année:

2017

Langue:

english

Fichier:

PDF, 2.18 MB

english, 2017

29

Vibronic properties of para -polyphenylene ethynylenes: TD-DFT insights

Ho, Emmeline Kim-Lien, Etienne, Thibaud, Lasorne, Benjamin

Journal:

The Journal of Chemical Physics

Année:

2017

Langue:

english

Fichier:

PDF, 3.42 MB

english, 2017

30

[Lecture Notes in Chemistry] Applications of Quantum Dynamics in Chemistry Volume 98 || Molecular Hamiltonian Operators

Gatti, Fabien, Lasorne, Benjamin, Meyer, Hans-Dieter, Nauts, André

Année:

2017

Langue:

english

Fichier:

PDF, 1.29 MB

english, 2017

31

[Lecture Notes in Chemistry] Applications of Quantum Dynamics in Chemistry Volume 98 || Vibronic Couplings

Gatti, Fabien, Lasorne, Benjamin, Meyer, Hans-Dieter, Nauts, André

Année:

2017

Langue:

english

Fichier:

PDF, 1013 KB

english, 2017

32

[Lecture Notes in Chemistry] Applications of Quantum Dynamics in Chemistry Volume 98 || The Kinetic Energy Operator in Curvilinear Coordinates

Gatti, Fabien, Lasorne, Benjamin, Meyer, Hans-Dieter, Nauts, André

Année:

2017

Langue:

english

Fichier:

PDF, 477 KB

english, 2017

33

[Lecture Notes in Chemistry] Applications of Quantum Dynamics in Chemistry Volume 98 || Group Theory and Molecular Symmetry

Gatti, Fabien, Lasorne, Benjamin, Meyer, Hans-Dieter, Nauts, André

Année:

2017

Langue:

english

Fichier:

PDF, 821 KB

english, 2017

34

[Lecture Notes in Chemistry] Applications of Quantum Dynamics in Chemistry Volume 98 || Control of Molecular Processes

Gatti, Fabien, Lasorne, Benjamin, Meyer, Hans-Dieter, Nauts, André

Année:

2017

Langue:

english

Fichier:

PDF, 911 KB

english, 2017

35

[Lecture Notes in Chemistry] Applications of Quantum Dynamics in Chemistry Volume 98 || Vibronic Coupling

Gatti, Fabien, Lasorne, Benjamin, Meyer, Hans-Dieter, Nauts, André

Année:

2017

Langue:

english

Fichier:

PDF, 846 KB

english, 2017

36

[Lecture Notes in Chemistry] Applications of Quantum Dynamics in Chemistry Volume 98 || Bimolecular Reactions

Gatti, Fabien, Lasorne, Benjamin, Meyer, Hans-Dieter, Nauts, André

Année:

2017

Langue:

english

Fichier:

PDF, 360 KB

english, 2017

37

[Lecture Notes in Chemistry] Applications of Quantum Dynamics in Chemistry Volume 98 || Photodissociation Spectroscopy

Gatti, Fabien, Lasorne, Benjamin, Meyer, Hans-Dieter, Nauts, André

Année:

2017

Langue:

english

Fichier:

PDF, 782 KB

english, 2017

38

On the applicability of a wavefunction-free, energy-based procedure for generating first-order non-adiabatic couplings around conical intersections

Gonon, Benjamin, Perveaux, Aurelie, Gatti, Fabien, Lauvergnat, David, Lasorne, Benjamin

Journal:

The Journal of Chemical Physics

Année:

2017

Langue:

english

Fichier:

PDF, 4.36 MB

english, 2017

39

Ultrafast internal conversion in 4-aminobenzonitrile occurs sequentially along the seam

Castro, Pedro J., Perveaux, Aurelie, Lauvergnat, David, Reguero, Mar, Lasorne, Benjamin

Journal:

Chemical Physics

Année:

2018

Langue:

english

Fichier:

PDF, 798 KB

english, 2018

40

On the Use of Lie Group Homomorphisms for Treating Similarity Transformations in Nonadiabatic Photochemistry

Lasorne, Benjamin

Journal:

Advances in Mathematical Physics

Année:

2014

Langue:

english

Fichier:

PDF, 1.96 MB

english, 2014

41

A generalized vibronic-coupling Hamiltonian for molecules without symmetry: Application to the photoisomerization of benzopyran

Gonon, Benjamin, Lasorne, Benjamin, Karras, Gabriel, Joubert-Doriol, Loïc, Lauvergnat, David, Billard, Franck, Lavorel, Bruno, Faucher, Olivier, Guérin, Stéphane, Hertz, Edouard, Gatti, Fabien

Journal:

The Journal of Chemical Physics

Année:

2019

Langue:

english

Fichier:

PDF, 1.97 MB

english, 2019

42

Statistical distributions of the tuning and coupling collective modes at a conical intersection using the hierarchical equations of motion

Mangaud, Etienne, Lasorne, Benjamin, Atabek, Osman, Desouter-Lecomte, Michèle

Journal:

The Journal of Chemical Physics

Année:

2019

Langue:

english

Fichier:

PDF, 9.93 MB

english, 2019

43

Statistical distributions of the tuning and coupling collective modes at a conical intersection using the hierarchical equations of motion

Mangaud, Etienne, Lasorne, Benjamin, Atabek, Osman, Desouter-Lecomte, Michèle

Journal:

The Journal of Chemical Physics

Année:

2019

Fichier:

PDF, 9.93 MB

2019

44

Striking Generic Impact of Light-Induced Non-Adiabaticity in Polyatomic Molecules

Fabri, Csaba, Lasorne, Benjamin, Halasz, Gabor J., Cederbaum, Lorenz S., Vibok, Agnes

Journal:

The Journal of Physical Chemistry Letters

Année:

2020

Fichier:

PDF, 1.07 MB

2020

45

A Novel Valence Bond Based Automatic Diabatisation Method by Compression

Zhang, Yang, Su, Peifeng, Lasorne, Benjamin, BraÃ¯da, BenoÃ®t, Wu, Wei

Journal:

The Journal of Physical Chemistry Letters

Année:

2020

Fichier:

PDF, 808 KB

2020

46

On the preservation of coherence in the electronic wavepacket of a neutral and rigidpolyatomic molecule

Csehi, AndrÃ¡s, BadankÃ³, PÃ©ter, Halasz, Gabor J, Vibok, Agnes, Lasorne, Benjamin

Journal:

Journal of Physics B Atomic Molecular and Optical Physics

Année:

2020

Fichier:

PDF, 2.85 MB

2020