Publications containing SHARC

Important methodological publications:

A list of publications presenting research where the SHARC code has been employed is found below (also as bibtex file).

  1. M. Richter, P. Marquetand, J. González-Vázquez, I. Sola, L. González
    SHARC – ab initio molecular dynamics with surface hopping in the adiabatic representation including arbitrary couplings
    J. Chem. Theory Comput., 7, 1253-1258 (2011).
  2. P. Marquetand, M. Richter, J. González-Vázquez, I. Sola, L. González
    Nonadiabatic ab initio molecular dynamics including spin-orbit coupling and laser fields
    Faraday Discuss., 153, 261-273 (2011).
  3. J. J. Bajo, J. González-Vázquez, I. Sola, J. Santamaria, M. Richter, P. Marquetand, L. González
    Mixed quantum-classical dynamics in the adiabatic representation to simulate molecules driven by strong laser pulses
    J. Phys. Chem. A, 116, 2800-2807 (2012).
  4. M. Richter, P. Marquetand, J. González-Vázquez, I. Solá, L. González
    Femtosecond intersystem crossing in the DNA nucleobase cytosine
    J. Phys. Chem. Lett., 3, 3090-3095 (2012).
  5. S. Mai, P. Marquetand, M. Richter, J. González-Vázquez, L. González
    Singlet and Triplet Excited-State Dynamics Study of the Keto and Enol Tautomers of Cytosine
    ChemPhysChem, 14, 2920 – 2931 (2013).
  6. M. Corrales, V. Loriot, G. Balerdi, J. González-Vázquez, R. de Nalda, L. Bañares, A. Zewail
    Structural dynamics effects on the ultrafast chemical bond cleavage of a photodissociation reaction
    Phys. Chem. Chem. Phys., 16, 8812-8818 (2014).
  7. L. González, P. Marquetand, M. Richter, J. González-Vázquez, I. Sola
    “Ultrafast laser-induced processes described by ab initio molecular dynamics ” in R. de Nalda and L. Banares (Eds): Ultrafast phenomena in molecular sciences
    Springer Series Chem., 107, 145 – 170 (2014).
  8. S. Mai; P. Marquetand; L. González
    Non-adiabatic and intersystem crossing dynamics in SO2. II. The role of triplet states in the bound state dynamics studied by surface-hopping simulations
    J. Chem. Phys., 140, 204302 (2014).
  9. M. Richter, S. Mai, P. Marquetand, L. González
    Ultrafast Intersystem Crossing Dynamics in Uracil Unravelled by Ab Initio Molecular Dynamics
    Phys. Chem. Chem. Phys., 16, 24423-24436 (2014).
  10. S. Mai, M. Richter, P. Marquetand, L. González
    “Excitation of Nucleobases from a Computational Perspective II: Dynamics” in M. Barbatti, A. C. Borin, S. Ullrich (Eds.): Photoinduced Phenomena in Nucleic Acids
    Topics in Current Chemistry, 355, 99-153 (2015).
  11. L. Martinez-Fernandez, J. González-Vázquez, L. González, I. Corral
    Time-resolved insight into the photosensitized generation of singlet oxygen in endoperoxides
    J. Chem. Theory Comput., 11, 406-414 (2015).
  12. S. Mai, P. Marquetand, L. González
    A General Method to Describe Intersystem Crossing in Trajectory Surface Hopping
    Int. J. Quantum Chem., 115, 1215-1231 (2015).
  13. C. Crespo-Hérnandez, L. Martinez-Fernandez, C. Rauer, C. Reichardt, S. Mai, M. Pollum, P. Marquetand, L. González, I. Corral
    Electronic and Structural Elements that Regulate the Excited-State Dynamics in Purine Nucleobase Derivatives
    J. Am. Chem. Soc., 137, 4368-4381 (2015).
  14. M. Marazzi, S. Mai, D. Roca-Sanjuán, M. Delcey, R. Lindh, L. González, A. Monari
    Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics
    J. Phys. Chem. Lett., 7, 622–626 (2016).
  15. M. Richter, B. Fingerhut
    Simulation of Multi-Dimensional Signals in the Optical Domain: Quantum-Classical Feedback in Nonlinear Exciton Propagation
    J. Chem. Theory Comput., 12, 3284–3294 (2016).
  16. J. Caoa, Z. Xie, X. Yu
    Excited-state dynamics of oxazole: A combined electronic structure calculations and dynamic simulations study
    Chem. Phys., 474, 25-35 (2016).
  17. A. Banerjee, D. Halder, G. Ganguly, A. Paul
    Deciphering the cryptic role of a catalytic electron in a photochemical bond dissociation using excited state aromaticity markers
    Phys. Chem. Chem. Phys., 18, 25308-25314 (2016).
  18. S. Mai, P. Marquetand, L. González
    Intersystem Crossing Pathways in the Noncanonical Nucleobase 2-Thiouracil: A Time-Dependent Picture
    J. Phys. Chem. Lett., 7, 1978-1983 (2016).
  19. S. Mai, M. Pollum, L. Martinez-Fernandez, N. Dunn, P. Marquetand, I. Corral, C. Crespo-Hernández, L. González
    The Origin of Efficient Triplet State Population in Sulfur-Substituted Nucleobases
    Nat. Commun., DOI:10.1038/ncomms13077 (2016).