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).
- 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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