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Prof. Dr. Leticia González

Work group



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Ab initio quantum chemistry, quantum dynamics, quantum control

Field of action

Our work focuses on modelling the structure, spectroscopy, dynamics and function from small to medium size systems. To this purpose we employ high level ab initio quantum chemistry and quantum dynamical methods. Multiconfigurational quantum chemistry is used to characterize excited state mechanisms and relaxation paths. Wavepacket propagations allow us to follow the ultrafast steps of a chemical reaction in real time. This is the realm of Femtochemistry. Furthermore, we design laser pulses aimed to control molecular processes.

Publications of Leticia González

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Peer-reviewed Publications

137.Daniel Kinzel, Shmuel Zilberg and Leticia González,
Origin of the Regioselectivity in the Gas-Phase Aniline+CH3+ Electrophilic Aromatic Substitution.
Chem. Phys. Chem. , 10.1002/cphc.201500256 (2015).
136.Rana Obaid, Daniel Kinzel, Markus Oppel and Leticia González,
Separating nuclear spin isomers using a pump.
Theor. Chem. Acc., 134(4), 46 (2015).
135.Rana Obaid, Daniel Kinzel, Markus Oppel and Leticia González,
Discrimination of nuclear spin isomers exploiting the excited state dynamics of a quinodimethane derivative.
J. Chem. Phys., 141(16), 164323 (2014).
134.Daniel Kinzel, Shmuel Zilberg and Leticia González,
Gas-phase electrophilic aromatic substitution mechanism with strong electrophiles explained by ab initio non-adiabatic dynamics.
Phys. Chem. Chem. Phys., 16(35), 18686-18689 (2014).
133.Diogo Almeida, Daniel Kinzel, Filipe Ferreira da Silva, Benjamin Puschnigg, David Gschliesser, Paul Scheier, Stephan Denifl, Gustavo García, Leticia González and Paulo Limão-Vieira,
N-site de-methylation in pyrimidine bases as studied by low energy electrons and ab initio calculations.
Phys. Chem. Chem. Phys., 15(27), 11431-11440 (2013).
132.Steffen Belz, Omar Deeb, Leticia González, Thomas Grohmann, Daniel Kinzel, Monika Leibscher, Jörn Manz, Rana Obaid, Markus Oppel, George D. Xavier and Shmue Zilberg,
Nuclear Spin Selective Torsional States: Implications of Molecular Symmetry.
Zeitschr. f. Phys. Chem., 227(6-7), 1021-1043 (2013).
131.Stephan Kupfer, Julien Guthmuller and Leticia González,
An assessment of RASSCF and TDDFT energies and gradients on an organic oonor-acceptor dye assisted by resonance Raman spectroscopy.
Journal of Chemical Theory and Computation, 9(1), 543-554 (2013).
130.Maria Wächtler, Stephan Kupfer, Julien Guthmuller, Sven Rau, Leticia González and Benjamin Dietzek,
Structural control of photoinduced dynamics in 4H-imidazole-Ruthenium dyes.
Journal of Physical Chemistry C, 116(49), 25664-25676 (2012).
129.Stephan Kupfer, Guillermo Pérez-Hernández and Leticia González,
Singlet oxygen generation versus O--O homolysis in phenyl-substituted anthracene endoperoxides investigated by RASPT2, CASPT2, CC2 and TD-DFT methods.
Theoretical Chemistry Accounts, 131, 1295-1308 (2012).
128.Stephan Kupfer, Maria Wächtler, Julien Guthmuller, Jürgen Popp, Benjamin Dietzek and Leticia González,
A novel Ru(II) polypyridine black dye investigated by resonance Raman spectroscopy and TDDFT calculations.
Journal of Physical Chemistry C, 116(37), 19968-19977 (2012).

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