Conditional Born–Oppenheimer Dynamics: Quantum Dynamics Simulations for the Model Porphine-Reference-Cited by-同舟云学术

Conditional Born–Oppenheimer Dynamics: Quantum Dynamics Simulations for the Model Porphine

Published:2015-04-10 Issue:9 Volume:6 Page:1529-1535
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Albareda Guillermo¹²,Bofill Josep Maria¹³,Tavernelli Ivano⁴,Huarte-Larrañaga Fermin¹²,Illas Francesc¹²,Rubio Angel⁵⁶⁷

Affiliation:

1. Institut de Química Teòrica i Computacional, Universitat de Barcelona, Barcelona 08028, Spain

2. Departament de Química Física, Universitat de Barcelona, Barcelona 08028, Spain

3. Departament de Química Orgànica, Universitat de Barcelona, Barcelona 08028, Spain

4. IBM Research Zurich, Säumerstrasse 4, 8803 Rüschlikon, Switzerland

5. Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, 22761 Hamburg, Germany

6. Center for Free-Electron Laser Science & Department of Physics, University of Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany

7. Nano-Bio Spectroscopy Group and ETSF, Departamento Fisica de Materiales, Universidad del País Vasco, CFM CSIC-UPV/EHU-MPC & DIPC, 20018 San Sebastián, Spain

Funder

European Research Council

Ministerio de Economía y Competitividad

Agència de Gestió d’Ajuts Universitaris i de Recerca

European Cooperation in Science and Technology

Euskal Herriko Unibertsitatea

Generalitat de Catalunya

Seventh Framework Programme

Institució Catalana de Recerca i Estudis Avançats

Publisher

American Chemical Society (ACS)

Subject

General Materials Science,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.5b00422

Reference43 articles.

1. The multiconfiguration time-dependent Hartree (MCTDH) method: a highly efficient algorithm for propagating wavepackets

2. Ab Initio Molecular Dynamics

3. Truhlar, D. G.InThe Reaction Path in Chemistry: Current Approaches and Perspectives; Understanding Chemical Reactivity;Heidrich, D., Ed.Springer:The Netherlands, 1995; Vol.16; pp229–255.

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