Publications containing SHARC

Important methodological publications:

  • 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).
  • 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).
  • S. Mai, P. Marquetand, L. González
    Nonadiabatic Dynamics: The SHARC Approach
    submitted (2018).

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., 2011, Vol. 7, pp. 1253-1258
  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., 2011, Vol. 153, pp. 261-273
  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, 2012, Vol. 116, pp. 2800-2807
  4. M. Richter, P. Marquetand, J. González-Vázquez, I. Sola, L. González
    Femtosecond Intersystem Crossing in the DNA Nucleobase Cytosine
    J. Phys. Chem. Lett., 2012, Vol. 3, pp. 3090-3095
  5. S. Mai, P. Marquetand, M. Richter, J. González-Vázquez, L. González
    A singlet and triplet excited-state dynamics study of the keto and enol tautomers of cytosine
    ChemPhysChem, 2013, Vol. 14, pp. 2920-2931
  6. M. E. Corrales, V. Loriot, G. Balerdi, J. González-Vázquez, R. de Nalda, L. Bañares, A. H. Zewail
    Structural dynamics effects on the ultrafast chemical bond cleavage of a photodissociation reaction
    Phys. Chem. Chem. Phys., 2014, Vol. 16, pp. 8812-8818
  7. M. Richter, S. Mai, P. Marquetand, L. González
    Ultrafast Intersystem Crossing Dynamics in Uracil Unravelled by Ab Initio Molecular Dynamics
    Phys. Chem. Chem. Phys., 2014, Vol. 16, pp. 24423-24436
  8. S. Mai, M. Richter, P. Marquetand, L. González
    Excitation of Nucleobases from a Computational Perspective II: Dynamics
    Phys. Chem. Chem. Phys., 2014, Vol. 16, pp. (in press) DOI: 10.1007/128\_2014\_549
  9. 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., 2014, Vol. 140, pp. 204302
  10. C. E. Crespo-Hernández, L. Martínez-Fernández, 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., 2015, Vol. 137, pp. 4368-4381
  11. L. Martínez-Fernández, J. González-Vázquez, L. González, I. Corral
    Time-resolved insight into the photosensitized generation of singlet oxygen in endoperoxides
    J. Chem. Theory Comput., 2015, Vol. 11, pp. 406-414
  12. S. Mai, P. Marquetand, L. González
    A general method to describe intersystem crossing dynamics in trajectory surface hopping
    Int. J. Quantum Chem., 2015, Vol. 115, pp. 1215-1231
  13. 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., 2016, Vol. 18, pp. 25308-25314
  14. C. Rauer, J. J. Nogueira, P. Marquetand, L. González
    Cyclobutane Thymine Photodimerization Mechanism Revealed by Nonadiabatic Molecular Dynamics
    J. Am. Chem. Soc., 2016, Vol. 138, pp. 15911-15916
  15. J. Cao, Zhi-Z. Xie, X. Yu
    Excited-state dynamics of oxazole: A combined electronic structure calculations and dynamic simulations study
    Chem. Phys., 2016, Vol. 474, pp. 25 – 35
  16. M. Marazzi, S. Mai, D. Roca-Sanjuán, M. G. Delcey, R. Lindh, L. González, A. Monari
    Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics
    J. Phys. Chem. Lett., 2016, Vol. 7, pp. 622-626
  17. M. Richter, B. P. Fingerhut
    Simulation of Multi-Dimensional Signals in the Optical Domain: Quantum-Classical Feedback in Nonlinear Exciton Propagation
    J. Chem. Theory Comput., 2016, Vol. 12, pp. 3284-3294
  18. S. Mai, M. Pollum, L. Martínez-Fernández, N. Dunn, P. Marquetand, I. Corral, C. E. Crespo-Hernández, L. González
    The Origin of Efficient Triplet State Population in Sulfur-Substituted Nucleobases
    Nat. Commun., 2016, Vol. 7, pp. 13077
  19. S. Mai, P. Marquetand, L. González
    Intersystem Crossing Pathways in the Noncanonical Nucleobase 2-Thiouracil: A Time-Dependent Picture
    J. Phys. Chem. Lett., 2016, Vol. 7, pp. 1978-1983
  20. A. C. Borin, S. Mai, P. Marquetand, L. González
    Ab initio molecular dynamics relaxation and intersystem crossing mechanisms of 5-azacytosine
    Phys. Chem. Chem. Phys., 2017, Vol. 19, pp. 5888–5894
  21. A. J. Atkins, L. González
    Trajectory Surface-Hopping Dynamics Including Intersystem Crossing in [Ru(bpy)3]2+
    J. Phys. Chem. Lett., 2017, Vol. 8, pp. 3840-3845
  22. D. Bellshaw, D. A. Horke, A. D. Smith, H. M. Watts, E. Jager, E. Springate, O. Alexander, C. Cacho, R. T. Chapman, A. Kirrander, R. S. Minns
    Ab-initio surface hopping and multiphoton ionisation study of the photodissociation dynamics of CS2
    Chem. Phys. Lett., 2017, Vol. 683, pp. 383-388
  23. F. M. Siouri, S. Boldissar, J. A. Berenbeim, de M. S. Vries
    Excited State Dynamics of 6-Thioguanine
    J. Phys. Chem. A, 2017, Vol. 121, pp. 5257-5266
  24. F. Peccati, S. Mai, L. González
    Insights into the Deactivation of 5-Bromouracil after UV Excitation
    Phil. Trans. R. Soc. A, 2017, Vol. 375, pp. 20160202
  25. M.L. Murillo-Sánchez, S. M. Poullain, J. González-Vázquez, M.E. Corrales, G. Balerdi, L. Bañares
    Femtosecond photodissociation dynamics of chloroiodomethane in the first absorption band
    Chem. Phys. Lett., 2017, Vol. 683, pp. 22 – 28
  26. M. Pederzoli, J. Pittner
    A new approach to molecular dynamics with non-adiabatic and spin-orbit effects with applications to QM/MM simulations of thiophene and selenophene
    J. Chem. Phys., 2017, Vol. 146, pp. 114101
  27. S. Mai, F. Plasser, M. Pabst, F. Neese, A. Köhn, L. González
    Surface Hopping Dynamics Including Intersystem Crossing using the Algebraic Diagrammatic Construction Method
    J. Chem. Phys., 2017, Vol. 147, pp. 184109
  28. S. Mai, M. Richter, P. Marquetand, L. González
    The DNA Nucleobase Thymine in Motion — Intersystem Crossing Simulated with Surface Hopping
    Chem. Phys., 2017, Vol. 482, pp. 9-15
  29. T. Schnappinger, P. Kolle, M. Marazzi, A. Monari, L. González, de R. Vivie-Riedle
    Ab initio molecular dynamics of thiophene: the interplay of internal conversion and intersystem crossing
    Phys. Chem. Chem. Phys., 2017, Vol. 19, pp. 25662-25670
  30. C. Rauer, J. J. Nogueira, P. Marquetand, L. González
    Stepwise photosensitized thymine dimerization mediated by an exciton intermediate
    Monatsh. Chem., 2018, Vol. 149, pp. 1–9
  31. J. Cao
    The position of the N atom in the pentacyclic ring of heterocyclic molecules affects the excited-state decay: A case study of isothiazole and thiazole
    J. Mol. Struct., 2018, Vol. 149, pp. DOI:10.1016/j.molstruc.2017.11.008
  32. J. P. Zobel, J. J. Nogueira, L. González
    The Mechanism of Ultrafast Intersystem Crossing in 2-Nitronaphthalene
    Chem. Eur. J., 2018, Vol. 149, pp. DOI:10.1002/chem.201705854
  33. R. J. Squibb, M. Sapunar, A. Ponzi, R. Richter, A. Kivimäki, O. Plekan, P. Finetti, N. Sisourat, V. Zhaunerchyk, T. Marchenko, L. Journel, R. Guillemin, R. Cucini, M. Coreno, C. Grazioli, D. M. Fraia, C. Callegari, K. C. Prince, P. Decleva, M. Simon, J. H. D. Eland, N. Došlić, R. Feifel, M. N. Piancastelli
    Acetylacetone photodynamics at a seeded free-electron laser
    Nat. Commun., 2018, Vol. 9, pp. 63