2020 

165) P. Heim, S. Mai, B. Thaler, S. Cesnik, D. Avagliano, D. Bella-Velidou, W. E. Ernst, L. González, M. Koch
Investigation of Complex Relaxation Dynamics of Nearly Degenerated Rydberg States in AcetoneBy combining time-resolved photoelectron spectroscopy with surface-hopping simulations we disentangle for the first time the ultrafast population transfer between the closely spaced and strongly coupled n3p Rydberg states of acetone.

Ultrafast Phenomena 2020, Shanghai (China), 19.07.2020 - 24.07.2020

164) M. Oppel
Accelerating Quantum Chemical Simulations with Vector Engines (cancelled due to Covid-19)
EuroHPC Summit Week 2020, Porto (Portugal), 23.03.2020 - 27.03.2020

163) A. M. Wernbacher, F. L. Huber, D. Perleth, S. Rau, L. González
Ruthenium water oxidation catalysts: Effect of ligand modification on their spectroscopic properties
Workshop on Theoretical Chemistry, Sankt Michael im Lungau (Austria), 03.03.2020 - 06.03.2020


 2019 

162) M. Heindl, L. González
The hitchhiker's guide to laser fields in surface hopping simulations: navigating the depths of ad hoc approximations
55th Symposium on Theoretical Chemistry (STC), Rostock (Germany), 22.09.2019 - 26.09.2019

161) J. Westermayr, M. Gastegger, M. F. S. J. Menger, S. Mai, L. González, P. Marquetand
Machine Learning Photoinduced Dynamics: Ab-initio Accuracy on Nanosecond Time Scales
55th Symposium on Theoretical Chemistry (STC), Rostock (Germany), 22.09.2019 - 26.09.2019

160) L. Schwiedrzik, V. Brieskorn, G. Cardenas, L. González
Watching a Catalyst Function: Theoretical Insights into Water Oxidation on Mn V Clusters
CataLight Summer School, Masserberg (Germany), 17.09.2019 - 21.09.2019

159) S. Mai, D. Bregenholt Zederkof, K. Haldrup, L. González
Comparison of Ultrafast Intersystem Crossing in Iron(II) and Rhenium(I) Complexes
17th Central European Symposium on Theoretical Chemistry (CESTC), Burg Schlaining (Austria), 09.09.2019 - 12.09.2019

158) P. Marquetand
Machine learning for dynamics simulations
17th Central European Symposium on Theoretical Chemistry (CESTC), Burg Schlaining (Austria), 09.09.2019 - 12.09.2019

157) J. Wen, Z. Havlas, J. Michl
Searching for Optimal Arrangements of Perylene Pairs in Singlet Fission
17th Central European Symposium on Theoretical Chemistry (CESTC), Burg Schlaining (Austria), 09.09.2019 - 12.09.2019

156) L. Schwiedrzik, V. Brieskorn, G. Cardenas, P. Marquetand, L. González
Shine a Light on Me: Simulating the Reactivity of a Water Oxidation Catalyst
17th Central European Symposium on Theoretical Chemistry (CESTC), Burg Schlaining (Austria), 09.09.2019 - 12.09.2019

155) J. Westermayr, M. Gastegger, M. F. S. J. Menger, S. Mai, L. González, P. Marquetand
Excited-state machine learning molecular dynamics simulations on nanosecond time scales
10th Triennial Congress of the International Society for Theoretical Chemical Physics (ISTCP-X), Tromsø (Norway), 11.07.2019 - 17.07.2019

154) Sebastian Mai, Diana Bregenholt Zederkof, Kristoffer Haldrup, L. González
Ultrafast Intersystem Crossing in Third-Row and Fifth-Row Transition Metal Complexes
10th Triennial Congress of the International Society for Theoretical Chemical Physics (ISTCP-X), Tromsø (Norway), 11.07.2019 - 17.07.2019

153) M. Menger, F. Plasser, B. Mennucci, L. González
Surface Hopping within an Exciton Picture: An electrostatic embedding scheme
9th Molecular Quantum Mechanics Conference, Kongresshaus Stadthalle Heidelberg, 30.06.2019 - 05.07.2019

152) L. Schwiedrzik, P. Marquetand, L. González
Exploring Degradation Pathways in a Light-Driven Water Oxidation Catalyst
CECAM Workshop 'Theoretical and Computational Inorganic Photochemistry: Methodological Developments, Applications and Interplay with Experiments', Toulouse (France), 17.06.2019 - 20.06.2019


 2018 

151) F. Talotta, M. Boggio-Pasqua, L. González
SHARC Photodynamics of the TRANS-[RuCl(NO)Py4]2+
54th Symposium on Theoretical Chemistry (STC), Halle (Germany), 17.09.2018 - 20.09.2018

150) P. A. Sánchez-Murcia, J. J. Nogueira, F. Plasser, L. González
Quantification of directional excitations in Ru-based photosensitizers using orbital-free theoretical descriptors
QBIC-IV, University of Bath, Bath (UK), 03.09.2018 - 06.09.2018

149) S. Gómez, N. Singer, G. Worth, L. González
Exploiting nuclear quantum interferences to identify nuclear spin isomers in full-D
6th Edition of the High Dimensional Quantum Dynamics (HDQD) Workshop, Lille (France), 27.08.2018 - 31.08.2018

148) M. Menger, F. Plasser, B. Mennucci, L. González
Surface Hopping Dynamics within an Excitonic Picture
Final Workshop ITN-EJD TCCM, Department of Chemistry and Industrial Chemistry, University of Pisa, Pisa (Italy), 23.07.2018 - 25.07.2018

147) F. Talotta, M. Boggio-Pasqua
Ab initio investigation of the NO photorelease in the ruthenium nitrosyl complex trans-[RuCl(NO)(py)4]+2
Final Workshop ITN-EJD TCCM, Department of Chemistry and Industrial Chemistry, University of Pisa, Pisa (Italy), 23.07.2018 - 25.07.2018

146) M. De Vetta, O. Baig, J. J. Nogueira, L. González
Liposomal assisted delivery of the Temoporfin photosensitizer: insight from molecular dynamics simulations
Final Workshop ITN-EJD TCCM, Department of Chemistry and Industrial Chemistry, University of Pisa, Pisa (Italy), 23.07.2018 - 25.07.2018

145) J. Westermayr, L. González, P. Marquetand
Neural Networks trained on ab-initio data for prediction of surface hopping molecular dynamics
Gordon Research Conference (GRC) on Computational Chemsitry "Towards Next-Generation Challenges in Computational Chemistry: From Quantum Chemistry and Molecular Simulation to Data Discovery and Quantum Computing", Mount Snow (USA), 22.07.2018 - 27.07.2018

144) J. Westermayr, L. González, P. Marquetand
Neural Networks trained on ab-initio data for prediction of surface hopping molecular dynamics
Gordon Research Seminar (GRS) on Computational Chemistry "Emerging Directions in Computational Chemistry: From Quantum Chemistry and Molecular Simulation to Data Discovery", Mount Snow (USA), 21.07.2018 - 22.07.2018

143) M. De Vetta, A. Wiehe, D. Steen, I. Corral, L. González
Taming electronic excited states and deactivation mechanisms of BODIPYs
11th Congress on Electronic Structure: Principles and Applications (ESPA), Toledo (Spain), 17.07.2018 - 19.07.2018

142) S. Mai, L. González
Ultrafast Intersystem Crossing Dynamics of [Re(CO)3 (Imidazole)(Phenanthroline)]+ in Solution
XXI International Conference on Ultrafast Phenomena, Hamburg (Germany), 15.07.2018 - 20.07.2018

141) S. Mai, A. Monari, L. González
Preparation of Initial Conditions for Flexible Transition Metal Complexes in Solution
Photoinduced Processes in Embedded Systems (PPES 2018), Pisa (Italy), 24.06.2018 - 27.06.2018

140) M. Menger, F. Plasser, B. Mennucci, L. González
Surface Hopping Dynamics within an Excitonic Picture
Photoinduced Processes in Embedded Systems (PPES 2018), Pisa (Italy), 24.06.2018 - 27.06.2018

139) B. Maryasin, D. Kaldre, R. Galaverna, I. Klose, S. Ruider, M. Drescher, H. Kählig, M. N. Eberlin, I. D. Jurberg, L. González, N. Maulide
Unusual Mechanisms in Claisen Rearrangements
Computational Catalysis for Sustainable Chemistry Conference, Tarragona (Spain), 13.06.2018 - 15.06.2018

138) J. Westermayr, L. González, P. Marquetand
Excited State Molecular Dynamics with Neural Networks
CECAM workshop: Machine Learning at Interfaces, Lausanne (Switzerland), 04.06.2018 - 08.06.2018

137) L. González
Watching a Catalyst Function: Theoretical Insights into Water Oxidation on Mn-V Oxide Clusters Embedded in Soft Matter Matrices
CataLight project defense, On-site review (Proposed CRC/Transregio 234), Ulm (Germany), 19.03.2018 - 21.03.2018

136) T. Schnappinger, P. Kölle, M. Marazzi, A. Monari, L. González, R. de Vivie-Riedle
Ab initio molecular dynamics of thiophene and its smaller oligomers: The interplay of internal conversion and intersystem crossing
DPG-Frühjahrstagung, Erlangen (Germany), 05.03.2018 - 09.03.2018


 2017 

135) B. Maryasin, L. González, N. Maulide
Enantio- and Regioselectivity of Arylation Reactions with Sulfoxides: Computational Studies Shed the Light on the Mechanism
EUCO-TCC 2017, Barcelona (Spain), 04.09.2017 - 07.09.2017

134) P. A. Sánchez-Murcia, J. del Arco, J. Fernández-Lucas, L. González
Revisiting the catalytic mechanism of nucleoside 2-deoxyribosyltransferase by means of QM/MM methods
QM/MM Methods and Applications, Manchester (UK), 04.09.2017 - 06.09.2017

133) M. Marazzi, D. Roca, L. González, L. A. Eriksson, E. Dumont, S. Grandemange, A. Monari
DNA Photosensitization Mechanisms: Similarities and Differences between Benzophenone, Ibuprofen and Ketoprofen
17th Congress of the European Society for Photobiology, Pisa (Italy), 04.09.2017 - 08.09.2017

132) F. Talotta, F. Alary, I. M. Dixon, J.-L. Heully, L. González, M. Boggio- Pasqua
Computational Studies of the Photoswitching Mechanisms in Photochromic Ruthenium Complexes
WATOC 2017, Munich (Germany), 27.08.2017 - 01.09.2017

131) S. Gómez, M. Oppel, C Symonds, D. Shalashilin, G. Worth, L. González
How to describe quantum interferences to separate Nuclear Spin Isomers
WATOC 2017, Munich (Germany), 27.08.2017 - 01.09.2017

130) J. J. Nogueira, M. Heindl, L. González
Excited-State Dynamics of a Eumelanin Building Block: Photoprotection or Photodamage?
WATOC 2017, Munich (Germany), 27.08.2017 - 01.09.2017

129) B. Maryasin, D. Kaldre, D. Kaiser, O. Gajsek, N. Maulide, L. González
Sulfoxide as a Chirality Information "Storage Device" to Perform Enantioselective Arylation: How Does It Work?
WATOC 2017, Munich (Germany), 27.08.2017 - 01.09.2017

128) F. Plasser, S. A. Mewes, S. Mai, J. J. Nogueira, A. Dreuw, L. González
Detailed Quantitative and Visual Analysis Methods for Electronic Excitation ProcessesOwing to a tremendous effort in method development and to the availability of supercomputers it is possible nowadays to perform highly accurate simulations of complex excited state phenomena even in large systems. However, the wavefunctions produced in these computations are difficult to interpret if many interacting configurations and orbitals are involved. Even more, for large systems excitonic effects come into play, which are difficult to comprehend in a standard molecular orbital picture. Therefore, new analysis methods are direly needed to get full insight into the computations performed. This contribution will provide an overview over our recently developed wavefunction analysis framework [1, 2, 3], which provides detailed visual and quantitative analysis tools for excited state computations. The power of these methods will be illustrated in three examples. First, a recent study on the bsorbing states in single-stranded DNA will be presented [4]. In this case a rigorous and automated quantitative analysis is particularly beneficial when ombined with structural sampling in this flexible multichromophoric system. Second, it will be discussed how the same analysis strategy can be extended to the case of transition metal complexes [5] and recent results on a Rhenium complex will be presented. Finally, the emergence of excitonic effects will be discussed in the case of conjugated polymers [6]. It will be shown that the exciton size in these systems scales uniformly with the system size and is independent of the molecular details. The description of these excitonic effects within time-dependent density functional theory will be discussed. Refernces: [1] F. Plasser, H. Lischka, J. Chem. Theory Comput. 8, 2777 (2012). [2] S. A. Bäppler, F. Plasser, M. Wormit, A. Dreuw, Phys. Rev. A 90, 052521 (2014). [3] F. Plasser, L. González, J. Chem. Phys. 145, 021103 (2016). [4] J. J. Noguiera, F. Plasser, L. González, Chem. Sci. in revision. [5] F. Plasser, A. Dreuw, J. Phys. Chem. A, 119, 1023 (2015). [6] S. A. Mewes, F. Plasser, A. Dreuw, J. Phys. Chem. Lett. 8, 1205 (2017).

WATOC 2017, Munich (Germany), 27.08.2017 - 01.09.2017

127) M. Menger, S. Caprasecca, B. Mennucci
Excited State Gradients within an induced dipole formulation of polarizable QM/MM
WATOC 2017, Munich (Germany), 27.08.2017 - 01.09.2017

126) J. P. Zobel, J. J. Nogueira, L. González
It's Getting Hot: Temperature-Dependent Wigner Sampling and Excited-State Dynamics f 2-Nitronaphthalene
WATOC 2017, Munich (Germany), 27.08.2017 - 01.09.2017

125) S. Mai, F. Plasser, H. Gattuso, M. Fumanal, A. Monari, C. Daniel, L. González
How to Quantify Charge Transfer Character of Excited States in Transition Metal Complexes
WATOC 2017, Munich (Germany), 27.08.2017 - 01.09.2017

124) S. Gómez, M. Oppel, C. Symonds, D. Shalashilin, G. Worth, L. González
Towards the separation of Nuclear Spin Isomers in full dimensionality
53rd Symposium on Theoretical Chemistry (STC) - Big Data Analysis, Basel (Switzerland), 21.08.2017 - 25.08.2017

123) M. Oppel, S. Gómez, L. González
Non-Adiabatic Dynamics of Nuclear Spin IsomersAlthough the existence of nuclear-spin isomers (NSIs) was reported already 1927 by Heisenberg and Hund [1,2], separation and conversion of NSIs has been achieved only for a couple of polyatomic molecules. Recently, a lot of work has been devoted to simulate the excited state dynamics of NSIs, paying attention to possible differences in the dynamics of the isomers in order to use the excited state dynamics to discriminate and possibly separate different NSIs [3,4]. Here we present an investigation of the influence of non-adiabatic coupling terms (NACTs) on the excited state dynamics of 1,1-difluoroethylene (1,1-DFE). Using torsional wave packet dynamics to simulate the different NSIs, we show that the effect of large NACTs near conical intersections still allows us to distinguish between different NSIs [5]. References: [1] W. Heisenberg, Z. Phys. 41, 239 (1927). [2] F. Hund, Z. Phys. 42, 93 (1927). [3] R. Obaid, D. Kinzel, M. Oppel, and L. González, J. Chem. Phys. 141, 164323, (2014). [4] R. Obaid, D. Kinzel, M. Oppel, and L. González, Theor. Chem. Acc. 134, 46, (2015). [5] S. Gómez, M. Oppel, and L. González, Chem. Phys. Lett. (2017) (in press).

13th Femtochemistry Conference, Cancun (Mexico), 12.08.2017 - 17.08.2017

122) M. Menger, S. Caprasecca, B. Mennucci
Excited state gradients in polarizable QM/MM models: an induced dipole formulation
2nd Annual Meeting and Conference of the EJD-TCCM, Leuven (Belgium), 17.07.2017 - 21.07.2017

121) M. De Vetta, J. J. Nogueira, D. Steen, I. Corral, A. Wiehe, L. González
Photosensitizers for photodynamic therapy: from photophysics to assisted delivery
2nd Annual Meeting and Conference of the EJD-TCCM, Leuven (Belgium), 17.07.2017 - 21.07.2017

120) F. Talotta, L. González, M. Boggio-Pasqua
A theoretical investigation of the trans-[RuC(NO)(Py)4]2+ photochemistry
2nd Annual Meeting and Conference of the EJD-TCCM, Leuven (Belgium), 17.07.2017 - 21.07.2017

119) C. Daniel, M. Fumanal, H. Gattuso, L. González, S. Mai, A. Monari, F. Plasser
Absorption Spectrum of [Re(CO)3 (im)(phen)]+: Solvation and Wave Function Analysis
FemEx Netherlands 2017, Putten (Netherlands), 22.06.2017 - 25.06.2017

118) M. Menger, S. Caprasecca, B. Mennucci
Excited State Gradients for the induced dipole formulation of the polarizable QM/MM methods
4th BSC Severo Ochoa Doctoral Symposium, Barcelona (Spain), 02.05.2017 - 04.05.2017

117) A. J. Atkins
Assessment of Density Functional and Wave Function Method Dependence on the Non-adiabatic Molecular Dynamics of CH2S
Molecular Properties and Computational Spectroscopy from Esoteric Effects to Novel Probing Tools, Pisa (Italy), 10.04.2017 - 12.04.2017

116) M. Menger, S. Caprasecca, B. Mennucci
Excited State Gradients within a polarizable QM/MM formulation
Molecular Properties and Computational Spectroscopy from Esoteric Effects to Novel Probing Tools, Pisa (Italy), 10.04.2017 - 12.04.2017

115) M. De Vetta, L. González, I. Corral
The deactivation mechanism of the parent BODIPY: theoretical insights for improving its photosensitizing properties.
Molecular Properties and Computational Spectroscopy from Esoteric Effects to Novel Probing Tools, Pisa (Italy), 10.04.2017 - 12.04.2017


 2016 

114) A. J. Atkins
Unmasking The Mechanism of Ultrafast Intersystem Crossing of the Archetypal Photosensitizer [Ru(bpy)3]2+
25. Lecture Conference on Photochemistry, Jena (Germany), 26.09.2016 - 28.09.2016

113) M. Menger, S. Caprasecca, L. González, B. Mennucci
Analytic Energy Gradients of Excited States within the TDDFT/MMPol Framework
52nd Symposium on Theoretical Chemistry, Bochum (Germany), 26.09.2016 - 29.09.2016

112) A. J. Atkins
Unveiling The Mechanism of Ultrafast Intersystem Crossing of the Archetypal Photosensitizer [Ru(bpy)3]2+
ECOSTBio (Explicit Control over Spin-states in Technology and Biochemistry) fifth scientific meeting, Kraków (Poland), 08.09.2016 - 09.09.2016

111) S. Goméz, C. Rauer, M. Oppel, L. González
Direct Non-adiabatic Dynamics of 1,1-Difluoroethylene
5th workshop on "High dimensional quantum dynamics: challenges and opportunities", Rostock (Germany), 31.08.2016 - 03.09.2016

110) S. Mai, H. Yu, J. A. Sanchez-Rodriguez, S. Ullrich, P. Marquetand, L. González
Excited-State Dynamics of 2-Thiouracil: Simulation of Neutral Dynamics and Time-Resolved Photoelectron Spectrum
Ultrafast Imaging of Photochemical Dynamics: Faraday Discussion, Edinburgh (United Kingdom), 31.08.2016 - 02.09.2016

109) V. Krewald, D.A. Pantazis
Principles of redox accumulation: understanding the oxygen evolving complex and tuning synthetic analogues
The 17th International Congress on Photosynthesis Research, Maastricht (Netherlands), 07.08.2016 - 12.08.2016

108) M. de Vetta, I. Corral, L. González, D. Steen, A. Wiehe
Theoretical insight into the photosensitizing properties of BODIPYs
1st Annual Meeting of the EJD-TCCM, Paris (France), 18.07.2016 - 20.07.2016

107) J. P. Zobel, J. J. Nogueira, L. González
Nuclear Motion Affects Charge Transfer in Excited Nitrobenzene
Gordon Research Seminar & Gordon Research Conference on Molecular Interactions and Dynamics, Easton (USA), 10.07.2016 - 15.07.2016

106) F. Talotta, M. Boggio-Pasqua, J.-L. Heully, F. Alary, L. González
Ab initio investigation of trans-[RuCl(NO)(py)4]+2 photoinduced isomerization
RCTF 2016, Lyon (France), 27.06.2016 - 01.07.2016

105) L. Freitag, S. Knecht, L. González, M. Reiher
Multiconfigurational calculations and active space selection for excited states of ruthenium tris-bipyridine
8th Molecular Quantum Mechanics, Uppsala (Sweden), 26.06.2016 - 01.07.2016

104) J. P. Zobel, J. J. Nogueira, L. González
The IPEA Dilemma in CASPT2
8th Molecular Quantum Mechnics Conference, Uppsala (Sweden), 26.06.2016 - 01.07.2016

103) M. de Vetta, I. Corral, L. Gonzá , D. Steen, A. Wiehe
Theoretical insight into BODIPYs excited states: in the pursuit of improved photodynamic therapy
8th Molecular Quantum Mechanics , Uppsala (Sweden), 26.06.2016 - 01.07.2016

102) A. J. Atkins, L. Freitag, L. González
SHARC Non-Adiabatic Molecular Dynamics with Linear Response TD-DFT for Simulating Intersystem Crossing
8th Molecular Quantum Mechanics, Uppsala (Sweden), 26.06.2016 - 01.07.2016

101) S. Goméz, M. Oppel, L. González
Role of Non-Adiabatic Coupling Terms in The Identification of 1,1-Difluoroethylene Nuclear-Spin Isomers
Different Routes to Quantum Molecular Dynamics (CECAM Workshop), CECAM-HQ-EPFL, Lausanne (Switzerland), 06.06.2016 - 10.06.2016

100) M. Gastegger, C. Kauffmann, J. Behler, P. Marquetand
High-Dimensional Neural Network Potentials: Inherent Fragmentation Capabilities and Impact of Structural Descriptors
CECAM Workshop "Exploring Chemical Space with Machine Learning and Quantum Mechanics", Zürich (Switzerland), 30.05.2016 - 03.06.2016

99) A. J. Atkins, L. González
A new theoretical Tool for studying the dynamics of Photocatalytic transition Metal Complexes
12th Girona Seminar: Predictive Catalysis: Transition-Metal Reactivity by Design, Girona (Spain), 17.04.2016 - 20.04.2016

98) L. Freitag, S. Knecht, L. González, M. Reiher
On the active space selection in multiconfigurational calculations of excited states of [Ru(bpy)₃]²+;
4th scientific workshop of the Cost Action CM1305: ECOSTBio, Prague (Czech Republic), 13.04.2016 - 15.04.2016

97) S. Goméz, M. Oppel, L. González
Torsional Dynamics of 1,1-Difluoroethylene in the Presence of Non-Adiabatic Couplings
MOLIM 2016, Curia (Portugal), 30.03.2016 - 03.04.2016

96) I. Sandler, L. Freitag, L. González
Quantum chemical calculations on derivatives of the anticancer compound KP1019
18. JCF Frühjahrssymposium, Kiel (Germany), 16.03.2016 - 19.03.2016


 2015 

95) M. Marazzi, S. Mai, L. González, A. Monari
Ultrafast Population of the Benzophenone Triplet Manifold: a Photochemical Study for an Improved Understanding of DNA Photosensitization
CECAM Workshop: DNA damages: modeling & rationalize structure & reactivity, Lyon (France), 03.11.2015 - 06.11.2015

94) M. Ruckenbauer, S. Mai, F. Plasser, P. Marquetand, L. González
Efficient ab-initio photoelectron spectra using Dyson norms
51st Symposium on Theoretical Chemistry (STC 2015), Potsdam (Germany), 20.09.2015 - 24.09.2015

93) L. Freitag, S. Knecht, M. Reiher, L. González
Orbital entanglement-based active space selection for multiconfigurational calculations: application on ruthenium tris-bipyridyl
51st Symposium on Theoretical Chemistry, (STC 2015), Potsdam (Germany), 20.09.2015 - 24.09.2015

92) C. Rauer, P. Marquetand, L. González
The Cyclobutane Thymine Dimer is formed from the Doubly Excited Singlet State
51st Symposium on Theoretical Chemistry (STC 2015), Potsdam (Germany), 20.09.2015 - 24.09.2015

91) M. Gastegger, P. Marquetand
An Improved Training Algorithm for High-Dimensional Neural Network Potentials Applied to a Claisen Reaction
51st Symposium on Theoretical Chemistry, (STC 2015), Potsdam (Germany), 20.09.2015 - 24.09.2015

90) A. Atkins, L. Freitag, L. González
Benchmarking TD-DFT Calculations for the Energetic Manifolds of [Ru(bpy)3]2+ against CASPT2
STC2015, , 20.09.2015 - 24.09.2015

89) J. P. Zobel, J. J. Nogueira, L. González
Quenching of Charge Transfer in Nitrobenzene Induced by Nuclear Motion
51st Symposium on Theoretical Chemistry (STC 2015), Potsdam (Germany), 20.09.2015 - 24.09.2015

88) S. Mai, P. Marquetand, L. González
Substitution Patterns of Nucleobase Analogues Studied with SHARC Molecular Dynamics
51st Symposium on Theoretical Chemistry (STC 2015), Potsdam (Germany), 20.09.2015 - 24.09.2015

87) S. Mai, P. Marquetand, L. González
Demonstration of the SHARC ab initio Molecular Dynamics Package
10th European Conference on Computational Chemistry (EuCoCC), Fulda (Germany), 31.08.2015 - 03.09.2015

86) A. Atkins, L. Freitag, L. González
Benchmarking TD-DFT Calculations for the Energetic Manifolds of [Ru(bpy)3]2+ against CASPT2
ECOST-Meeting CM 1305, Belgrade (Serbia), 23.08.2015 - 25.08.2015

85) Q. Pan, T. Kowacs, L. Freitag, L. González, J.P. Korterik, P. Lang, S. Rau, W.R. Browne, J.G. Vos, A. Huijser
A new photophysical insight into high turn over numbers for H2 generation in Ru(II)-polypyridine-Pt(II) photocatalytic complexes
The Hamburg Conference on Femtochemistry, FEMTO12, Hamburg (Germany), 12.07.2015 - 17.07.2015

84) M. Pollum, C. Reichardt, C. E. Crespo-Hernández, L. Martínez-Fernández, I. Corral, C. Rauer, S. Mai, P. Marquetand, L. González
Which Electronic and Structural Factors Control the Photostability of DNA and RNA Purine Nucleobases?
International Symposium on Molecular Spectroscopy, Illinois (USA), 22.06.2015 - 26.06.2015

83) P. Marquetand
SHARC molecular dynamics and neural networks
CECAM workshop: Molecular Quantum Dynamics Methods, Lausanne (Switzerland), 15.06.2015 - 19.06.2015

82) M. Gastegger, P. Marquetand
An Improved Training Algorithm for High-Dimensional Neural Network Potentials Applied to a Claisen Reaction
From Many-Body Hamiltonians to Machine Learning and Back (CECAM-Workshop), Berlin (Germany), 11.05.2015 - 13.05.2015

81) Q. Pan, T. Kowacs, L. Freitag, L. González, J. P. Korterik, S. Rau, W. R. Browne, J. G. Vos, A. Huijser
A new photophysical insight into high TON values in Ru(II)-polypyridine-Pt(II) photocatalytic complexes
1st International Solar Fuels Conference (ISF-1), Uppsala (Sweden), 26.04.2015 - 01.05.2015

80) P. Zobel, L. González
Ultraschnelles Intersystem Crossing in Organischen Molekülen
Feierliche Stipendienverleihung 2015 der Österreichischen Akademie der Wissenschaften, Vienna (Austria), 30.01.2015


 2014 

79) N. J. Dunn, M. Pollum, S. Mai, L. Martínez-Fernández, P. Marquetand, L. González, I. Corral Pérez, C. E. Crespo-Hernández
Sub-picosecond intersystem crossing dynamics of 2-thiocytosine in aqueous buffer solution
ACS Central Regional Meeting 2014, Pittsburgh, PA (USA), 29.10.2014 - 01.11.2014

78) A. Muñoz-Losa, S. Frutos-Puerto, F. G. Fernández-Prieto, M. E. Martín, M. A. Aguilar
Solvent effects in photophysical processes of the p-coumaric acid derivatives
50th Symposium for Theoretical Chemistry, Vienna (Austria), 14.09.2014 - 18.09.2014

77) M. Ruckenbauer, P. Marquetand, S. Mai, L. González
Computation of Photoelectron Spectra for Molecular Dyamics
50th Symposium for Theoretical Chemistry, Vienna (Austria), 14.09.2014 - 18.09.2014

76) C. Rauer, S. Mai, P.Marquetand, L. González
The S1 as a doorway to intersystem crossing in purine - a joint theoretical and experimental study
50th Symposium on Theoretical Chemistry, Vienna (Austria), 14.09.2014 - 18.09.2014

75) P. Marquetand, M. Thomas, S. Mühlig, T. Deckert-Gaudig, C. Rockstuhl
Simulating surface-enhanced Raman scattering
50th Symposium for Theoretical Chemistry, Vienna (Austria), 14.09.2014 - 18.09.2014

74) L. Freitag, L. González
Ground and Excited State Studies of Ruthenium Nitrosyl Complexes
50th Symposium for Theoretical Chemistry, Vienna (Austria), 14.09.2014 - 18.09.2014

73) M. Oppel, R. Obaid, D. Kinzel, L. González
Separating Nuclear Spin Isomers of a Quinodimethane Derivative via Pump-Dump control
50th Symposium for Theoretical Chemistry, Vienna (Austria), 14.09.2014 - 18.09.2014

72) M.Waldl, M. Oppel, L. González
Exploiting the Dynamic Stark Effect to discriminate Nuclear Spin Isomers
50th Symposium for Theoretical Chemistry, Vienna (Austria), 14.09.2014 - 18.09.2014

71) J. J. Nogueira, L. González
The Role of Hydrogen Bonding in the Photosensitization Mechanism of Methylene Blue. An excited state QM/MM study
50th Symposium on Theoretical Chemistry, Vienna (Austria), 14.09.2014 - 18.09.2014

70) F. Latorre, P. Marquetand
Spin-Orbit Coupling effects in the resonance Raman scattering spectra of a small organic molecule attached to gold nanoclusters
50th Symposium of Theoretical Chemistry, Vienna (Austria), 14.09.2014 - 18.09.2014

69) S. Mai, P. Marquetand, M. Richter, L. González
Sharc: Overview and Applications
50th Symposium for Theoretical Chemistry, Vienna (Austria), 14.09.2014 - 18.09.2014

68) M. Gastegger, P. Marquetand, C. Flamm, L. González
A Genetic Algorithm for the Creation of Olefin Metathesis Active Sites in /De-Novo/ Enzyme Design
50th Syposium for Theoretical Chemistry, Vienna (Austria), 14.09.2014 - 18.09.2014

67) J. P. Zobel, J. J. Nogueira, L. González
The effects of solvation on the absorbtion spectrum and excited charge-transfer state of nitrobenzene
50th Symposium on Theoretical Chemistry, Vienna (Austria), 14.09.2014 - 18.11.2014

66) L. Freitag, L. González
Exploring Ground and Excited States of Ruthenium Nitrosyl Complexes
Gordon Research Conference on Computational Chemistry, Mount Snow Resort, West Dover, VT (USA), 20.07.2014 - 25.07.2014

65) C. Rauer, P. Marquetand, L. González
Ab initio molecular dynamics of the cyclobutane thymine dimer
Gordon Research Seminar on Atomic and Molecular Interactions, Stonehill College in Easton, Massachusetts (USA), 13.07.2014 - 18.07.2014

64) C. Rauer, P. Marquetand, L. González
Ab initio molecular dynamics of the cyclobutane thymine dimer
ESPA 2014, Badajoz (Spain), 02.07.2014 - 04.07.2014

63) J. J. Nogueira, L. González
Influence of the Environment on Intersystem Crossing
ESPA 2014, Badajoz (Spain), 02.07.2014 - 04.07.2014

62) M. Oppel, R. Obaid, D. Kinzel, L. González
Separating Nuclear Spin Isomers of a Quinodimethane Derivative using Pump-Dump controlThe concept of Nuclear Spin Isomers was already introduced in the early days of quantum mechanics. Recently, we investigated the different nuclear spin isomers of 2-[4-(cyclopenta-2,4-dien-1-ylidene) cyclohexa-2,5-dien-1-ylidene]-2H-1,3-dioxole (CCD), a quinodimethan derivative. Using the concept of the molecular symmetry group, we could show that CCD has four different nuclear spin isomers in the low temperature limit T-> 0K [1]. Investigation the possibility to separate the different nuclear spin isomers, we make use of the fact that the different isomers of CCD show a difference in the excited state dynamics, arising from different interference patters of different parts of the wave function while being propagated in the excited state potential energy surface. Making use of these differences in the excited state dynamics, wee propose to use ultra short laser pulses in a pump-dump like experiment to shift the ratio between different NSIs in the electronic ground state away from its equilibrium value and thus enhance specifically one nuclear spin isomer species. [1] S. Belz, O. Deeb, L. González, T. Grohman, D. Kinzel, M. Leibscher, J. Manz, R. Obaid, M. Oppel, G. D. Xavier, S. Zilberg, Z.Phys. Chem. 227 (2013) 1021

ESPA 2014, Badajoz (Spain), 02.07.2014 - 04.07.2014

61) P. Marquetand, M. Ruckenbauer, T. Rozgonyi, M. Poetzlberger, W. Lunden, P. Sándor, T. Weinacht
Simulating strong-field ionization of small molecules
AttoFEL & XLIC WG1 meeting 2014, London (Great Britain), 30.06.2014 - 04.07.2014

60) M. Gastegger, P. Marquetand, L. González, C. Flamm
An Evolutionary Approach to Computational De-Novo Enzyme Design for Olefin Metathesis
MDMM 2014 - Modelling and Design of Molecular Materials, Kudowa Zdrój (Poland), 29.06.2014 - 03.07.2014

59) K. Lugsanangarm, S. Kupfer, P. Wolschann, S. Pianwanit, S. Kokpol, F. Tanaka, L. González
Photoinduced inter-molecular charge transfer in H. Pylori flavodoxin: Assessment through TD-DFT and MS-RASPT2 calculationsHelicobacter pylori (H. pylori) is a gram-negative bacteria, which contains flavodoxin (FD) to function as a redox protein. FD binds flavin mononucleotide (FMN) as a cofactor. Its UV-Visible spectra indicate a presence of a charge transfer (CT) process. However, the mechanism of CT process is still unclear. Therefore, in this work, the electronic spectra of FD were studied by means of Time-Dependent Density Functional Theory (TD-DFT) and Multi-State Restricted Active Space Perturbation Theory of Second order/Restricted Active Space Self-Consistent Field (MS-RASPT2/RASSCF). For TD-DFT calculations, various hybrid exact exchange and long-range correction functional in water and in protein mimicked solvation were employed. Using B3LYP-35, B97D and PBE0 hybrid exact exchange functionals, the S1 state can be assigned to the dark CT state in which the wave functions were transferred from Tyr to Iso moiety and the S2 state is assigned to be the locally excited (LE) state. In contrast, CAM-B3LYP, M06-2X and B97XD long range-corrected functionals show the opposite results. The red-shifts were found by going from the less polar environment to the polar media which implies that the CT states are preferably stabilized in polar condition. The MS-RASPT2/RASSCF (27,2,2;15,4,8) was further investigated. The results show that the bright state is LE with the excitation energy of 2.69 eV, which is very close to the TD-DFT excitation energies (2.23 - 2.86 eV). The RASPT2 excitation energy of the dark inter-molecular CT state is 3.95 eV which is substantially higher than the TD-DFT excitation energies (1.58 - 3.19 eV).

97th Canadian Chemistry Conference and Exhibition, CSC 2014, Vancouver (Canada), 01.06.2014 - 05.06.2014

58) L. Freitag, L. González
Theoretical Insights into Excited States and Photodegradation Pathways in Ruthenium Nitrosyl and Polypyridyl Complexes
Current Challenges in Supramolecular Artificial Photosynthesis, European Symposium & Young Researchers Meeting, Jena (Germany), 09.03.2014 - 13.03.2014


 2013 

57) S. Mai, P. Marquetand, M. Richter, J. Gonzalez-Vazquez, O. Njoya, T. C. Weinacht, M. Spanner, L. González
Interpreting pump-probe spectra of cytosine tautomers using singlet and triplet excited-state dynamics
1st XLIC General Meeting, Madrid (Spain), 11.11.2013 - 14.11.2013

56) M. Richter, P. Marquetand, L. González
Internal Convesion and Intersystem Crossing in Uracil and Thymine
ESCE 2013 - Excited States and Complex Environments, Münster (Germany), 08.10.2013 - 11.10.2013

55) J. J. Nogueira, L. González
Molecular Dynamics Simulations of Methylene Blue Binding to DNA Sequences
ESCE 2013 - Excited States and Complex Environments, Münster (Germany), 08.10.2013 - 11.10.2013

54) R. Obaid, M. Oppel, D. Kinzel, T. Grohmann, O. Deeb, J. Manz, L. González
Determining the nuclear spin isomers of a derivative of quinodimethane in the T --> 0 limit using the molecular symmetry group
49th STC - Bridging Scales in Theoretical Chemistry, Erlangen (Germany), 22.09.2013 - 26.09.2013

53) S. Mai, P. Marquetand, M. Richter, J. Gonzalez-Vazquez, L. González
Ab initio molecular dynamics including triplet states: Application to the excited-state dynamics of cytosine tautomers
49th STC - Bridging Scales in Theoretical Chemistry, Erlangen (Germany), 22.09.2013 - 26.09.2013

52) L. Freitag, L. González
Ab-initio multiconfigurational calculations on [Ru(bipy)3 ]2+
9th European Conference on Computational Chemistry, Sopron (Hungary), 01.09.2013 - 05.09.2013

51) L. Freitag, M. Delcey, T.B. Pedersen, F. Aquilante, R. Lindh, L. González
A new look at the electronic structure of the {RuNO}6 moiety using density-fitting CASSCF calculations and localised orbitals
ISTCP-VIII, Budapest (Hungary), 25.08.2013 - 31.08.2013

50) P.-S. Kuhn, A. Gavriluta, G.E. Büchel, L. Freitag, G. Novitchi, J.B. Tommasini, E. Jeanneau, L. González, V.B. Arion, D. Luneau
Mechanism elucidation of the cis-trans isomerization of an Azole Ruthenium-Nitrosyl complex and its Osmium counterpart
ICBIC 16, Grenoble (France), 22.07.2013 - 26.07.2013

49) S. Mai, P. Marquetand, M. Richter, J. Gonzalez-Vazquez, L. González
The singlet and triplet excited-state dynamics of keto and enol cytosine tautomers
FEMTO11 -- The Copenhagen Conference on Femtochemistry (Niels Engholm Hendriksen), Copenhagen (Denmark), 07.07.2013 - 12.07.2013

48) B. Dietzek, M. Wächtler, L. González, S. Rau
Structural control of photoinduced dynamics in 4H-imidazole Ruthenium complexes
ISPPCC 2013, Traverse City/Michigan (USA), 07.07.2013 - 11.07.2013

47) F. Latore, J, Guthmuller, P. Marquetand, L. González
A spectroscopic study of the cis/trans-isomers of penta-2,4-dienoic acid attached to gold nanoclusters
Bunsentagung 2013, Karlsruhe Institute of Technology, KIT (Germany), 09.05.2013 - 11.05.2013


 2012 

46) F. Latorre, J. Guthmüller, P. Marquetand, L. González
Resonance Raman spectroscopy for cis/trans isomers of penta-2, 4, -dienoic acid attached to gold nanoclusters
STC 2012 - 48th Symposium on Theoretical Chemistry, Karlsruhe (Germany), 23.09.2012 - 27.09.2012

45) M. Oppel, R. Obaid, O. Deeb, S. Zilberg, L. González
Investigating cis-trans isomerization in push-pull quinodimethanesPush-pull olefinic chromophores, systems characterized by an electron-withdrawing and an electron-donating group substituting each side of the double bond, show a very polarized double bond. Therefore the rotational barrier is lower than that of ordinary olefin making push-pull olefins interesting candidates for molecular switches. In this work we investigate push-pull quinodimethanes, which besides molecular switches, are considerable interesting as candidates for second order NLO (non-linear optics) materials. Using multiconfigurational ab initio calculations we show that no S0/S1 conical intersection exist for the cis-trans isomerization in these cases, but different S1/S2 degeneracies exist at twisted geometries around any of the two double bonds. Quantum wavepacket propagations in reduced dimensionality, comprising exclusively the two isomerization pathways around the double bonds, are employed to investigate the torsional dynamics through the conical intersections allowing for interferences effects.

STC 2012 - 48th Symposium on Theoretical Chemistry, Karlsruhe (Germany), 23.09.2012 - 27.09.2012

44) M. Richter, P. Marquetand, J. González-Vázquez, I. Solá, L. González
Ultrafast intersystem crossing in the DNA nucleobase cytosine
European Conference on the Dynamics of Molecular System (MOLEC 2012), Oxford (UK), 09.09.2012 - 14.09.2012

43) M. Wächtler, S. Kupfer, J. Guthmuller, M. Maiuri, D. Brida, G. Cerullo, S. Rau, L. González, J. Popp, B. Dietzek
Structural control of photoinduced dynamics in 4H-imidazole Ruthenium complexes
4th EuCheMS Chemistry Congress, Prague (Czech Republic), 26.08.2012 - 30.08.2012

42) M. Oppel, R. Obaid, O. Deeb, S. Zilberg, L. González
Conical intersections and non-adiabatic dynamics in push-pull quinodimethanes
ACS Fall Meeting 2012, Philadelphia (USA), 19.08.2012 - 23.08.2012

41) P. Marquetand, M. Richter, J. González-Vázquez, I. Sola, L. González
The role of intersystem crossing in the photorelaxation of the DNA nucleobase cytosine: a surface hopping study
Gordon Research Conferences on "Atomic and Molecular Interactions", Easton/MA (USA), 15.07.2012 - 20.07.2012

40) Y. Yang, M. Linke, T. von Haimberger, K. Heyne, J. Hahn, P. Schmieder, R. Matute, L. González
Real-time tracking of phytochrome's ring D orientational changes during Pr photoisomerization: Two Pr isoforms with different photoisomerization yields
Ultrafast Phenomena 2012, Lausanne (Switzerland), 08.07.2012 - 13.07.2012

39) L. Martínez-Fernández, G. Granucci, L. González, M. Persico
Theoretical insight into the origin of the cytotoxic properties of sulfur substituted DNA nucleobasesVIIIth Congress on Electronic Stucture: Principles and Applications. ESPA 2012 - Barcelona, June 26-29, 2012 Theoretical insight into the origin of the cytotoxic properties of sulfur substituted DNA nucleobases L. Martínez-Fernándeza, G. Granuccib, L. Gonzálezc, M. Persicob, I. Corrala aDepartamento de Química. Facultad de Ciencias, Universidad Autónoma de Madrid. Cantoblanco. 28049. Madrid. Spain. bDipartimento di Chimica e Chimica Industria. Facoltà di Scienze Matematiche, Fisiche e Naturali. Università di Pisa. Italy. cInstitute of Theoretical Chemistry, University of Vienna, Währingerstrasse 17, 1090 Vienna, Austria e-mail: lara.martinez@uam.es Thiopurines, such as 6-Thioguanine (6-TG), have been used in medicine for more than five decades as effective cytotoxic agents to fight cancer and other inflammatory diseases. Long term treatment with these prodrugs, however, has been recently connected with a substantial increase of skin cancer incidence, attributed to the incorporation of 6-TG into patient's DNA and the subsequent formation of reactive oxygen species (ROS).[1,2] ROS are generated via an energy transfer process between the first triplet state, T1, of 6-TG and molecular oxygen present in the cells. The mechanistic path to the T1 excited state is expected to shed new light on the origin of 6-TG toxicity and to contribute to the design of alternative non-carcinogenic immunosuppressants. Using CASSCF/CASPT2 theories we have unveiled the deactivation mechanism of 6-TG from its spectroscopic state, S2.[3] Following minimum energy reaction paths we have located the main deactivation pathways of excited 6-TG along the singlet manifold as well as the points of the potential energy surface where the population of the triplet state is likely to occur. Further information on the preferred deactivation pathways and the time scales of these processes, extracted from semiclassical molecular dynamics simulations, will be presented. Finally, the potential cytotoxicity of pyrimidine natural nucleobases will be discussed based on preliminary calculations on 4-Thiothymidine vertical singlet and triplet spectra and its main internal conversion channels. [1] Peter Karran, Natalie Attard Nat. Rev. Cancer. 2008, 8, 24-36. [2] Reto Brem, Peter Karran Photochem. Photobiol. 2012, 88, 5-13. [3] Lara Martínez-Fernández, Leticia González, Inés Corral Chem. Commun. 2012, 48, 2134-2136.

ESPA 2012, Barcelona (Spain), 26.06.2012 - 29.06.2012

38) L. Freitag, L. González, R. Lindh
Effect of electron correlation on valence-Rydberg mixing in a fluoroethylene derivative
Conference "Electronic Structure Theory for Strongly Correlated Systems", Palermo (Italy), 30.05.2012 - 01.06.2012

37) M. Assmann, I. Corral, D. Mollenhauer, L. González
Dynamics of an endoperoxide through a four-state conical intersection
High-dimensional quantum dynamics: challenges and opportunities. CECAM Workshop 2012, Birmingham (UK), 12.04.2012 - 14.04.2012

36) M. Assmann, C. Sanz Sanz, G. A. Worth, L. González
Excited state dynamics and laser control of a molecular rotor in the presence of conical intersections
4th annual meeting of the COST Action CUSPFEL, Cluj (Romania), 21.03.2012 - 23.03.2012

35) P. Marquetand, T. Rozgonyi, J. González-Vázquez, D. Geißler, T. Weinacht, L. González
Unraveling the dynamics in dihalomethanes after strong-field ionization
4th Annual Meeting of the COST Action CUSPFEL 2012, Cluj (Romania), 21.03.2012 - 23.03.2012


 2011 

34) M. Assmann, C. Sanz Sanz, G. Pérez-Hernández, G. A. Worth, L. González
Excited state dynamics of a molecular rotor in the presence of conical intersections
Excited states and non-adiabatic processes in complex systems. Theoretical approaches (satellite meeting of the WATOC 2011), Sant Feliu de Guíxols (Girona, Spain), 25.07.2011 - 27.07.2011

33) M. Richter, P. Marquetand, J. González-Vázquez, I. Sola, L. González
SHARC - A new surface hopping methodology including arbitrary couplings in the adiabatic representation.
Excited states and non-adiabatic processes in complex systems. Theoretical approaches (satellite meeting of the WATOC 2011), Sant Feliu de Guíxols (Girona, Spain), 25.07.2011 - 27.07.2011

32) D. Escudero, L. González
RASPT2 vs long-range/hybrid TDDFT methods: benchmarking the excited states of Ru(II) polypyridyl complexes
9th Triennial Congress of World Association of Theoretical and Computational Chemists (WATOC 2011), Santiago de Compostela (Spain), 18.07.2011 - 22.07.2011

31) P. Marquetand, M. Richter, J. González-Vázquez, I. Sola, L. González
Surface-hopping ab initio molecular dynamics including arbitrary couplings
FEMTO 10 - The Madrid Conference on Femtochemistry , Madrid (Spain), 10.07.2011 - 15.07.2011

30) M. Assmann, G. Pérez-Hernández, C. Sanz Sanz, G. A. Worth, L. González
Excited State Dynamics and Laser Control of an Asymmetric Molecular Rotor
FEMTO 10 - The Madrid Conference on Femtochemistry, Madrid (Spain), 10.07.2011 - 15.07.2011

29) B. Dietzek, R. Siebert, M. Wächtler, M. Schmitt, S. Rau, L. González
Excited-state dynamics in Ruthenium(II)-polypyridine based black absorbers and white emitters

Excited-state Dynamics in Ruthenium(II)-polypyridine based

Black Absorbers and White Emitters

Benjamin Dietzek,1,2 Ronald Siebert,1 Maria Wächtler,1 Michael Schmitt1, Sven Rau3, Leticia González1, Rainer Beckert4, Ulrich S. Schubert4, Jürgen Popp1,2

 

1 Institute of Physical Chemistry and Abbe Center of Photonics, Friedrich-Schiller University, Jena, Germany

2 Institute of Photonic Technology, Jena, Germany

3 Department of Chemistry and Pharmacy, Friedrich-Alexander University Erlangen-Nürnberg, Erlangen, Germany

4 Laboratory of Organic and Macromolecular Chemistry (IOMC) and Jena Center for Soft Matter (JCSM), Friedrich-Schiller University, Jena, Germany

 

Ruthenium-polypyridine complexes play a central role in various applications associated with the generation of charge separated species in e.g. coordination polymers, supramolecular catalysts or sensitizers for dye-sensitized solar cells. Here, we present a detailed spectroscopic study of the photoinduced charge-separation steps in two classes of ruthenium-polypyridine systems: (i) ruthenium-polypyridine based black absorbers and (ii) ruthenium-terpyridine based white emitters. We discuss the localization of the initial optical transitions in concert with a detailed study of the subsequent picoseconds to nanosecond excited-state dynamics.

(i) The ruthenium-polypyridine based black absorbers bare a novel 4H-imidazole type ligand, the electronic structure of which determines the photophysical properties. Here particular emphasize is put on the correlation between the substitution pattern of the 4H-imidazole ligand and its protonation state and the resulting photoinduced electron transfer processes.

(ii) The ruthenium-terpyridine based white emitters discussed here contain as a central feature an extended aromatic chromophore attached at the 4-position of the terpyridine moiety coordinating the central Ru(II) ion. A delicate balance between metal-to-ligand charge-transfer states and pp* states associated with the organic chromophore is shown to determine the luminescent properties of such systems. Here we discuss the photoinitiated processes leading to the formation of the luminescent state in such supramolecular white emitters.

This work was financially supported by the Fonds der Chemischen Industrie (R.S., B.D. and J.P.) and by the project PhotoMIC of the TMBWK, grant No. B514-09049.


ISPPCC, Strasbourg (France), 03.07.2011 - 07.07.2011


 2010 

28) T. Rozgonyi, J. González-Vázquez, P. Marquetand, L. González, T. Weinacht, D. Geißler, S. Nichols
Dynamics induced by strong-field ionization of dihalomethanes in the presence of coupled electronic states
COST Action 2103 Workshop, Crete (Greece), 20.10.2010 - 22.10.2010

27) D. Escudero, L. González
2H-Azirines: Quantum chemistry for excited states and surface hopping dynamical simulations
8th European Conference on Computational Chemistry (EUCO-CC8), Lund (Sweden), 25.08.2010 - 28.08.2010

26) V. Leyva, I. Corral, F. Feixas, A. Migani, L. Blancafort, J. González-Vázquez, L. González
Different excited state hydrogen transfer mechanisms in ortho-nitrobenzaldehyde by ab initio quantum methods
XXIIIth IUPAC Symposium on Photochemistry, Ferrara (Italy), 11.07.2010 - 16.07.2010

25) M. Assmann, G. Pérez-Hernández, C. Sanz Sanz, G. A. Worth, L. González
Quantum chemistry and excited state dynamics of an asymmetric molecular rotor
Quantum chemistry beyond the Arctic Circle - promoting female excellence in theoretical and computational chemistry. CTCC international workshop, Sommarøy and Tromsø (Norway), 23.06.2010 - 26.06.2010

24) C. Buendía-Atencioa, V. Leyva, L. González
Excited states and thermochemistry of alkyl peroxynitrates R-OONO2 (R= CH3, C2H5, C3H7)
First principles quantum chemistry: from elementary reactions to enzymes. An international conference in honour of Hans-Joachim Werner 60th birthday, Bad Herrenalb (Germany), 14.04.2010 - 17.04.2010

23) D. Escudero, L. González
A theoretical insight into a complete photophysical picture of Ir(III) and Ru(II) organometallic complexes
International Bunsen Discussion Meeting on Light Harvesting and Solar Energy Conversion, Stuttgart (Germany), 29.03.2010 - 31.03.2010

22) M. Assmann, G. Pérez-Hernández, C. Sanz Sanz, G. A. Worth, L. González
Excited state dynamics of an asymmetric molecular rotor using MCTDH
239th ACS National Meeting & Exposition, Spring 2010, San Francisco (USA), 21.03.2010 - 25.03.2010

21) Markus Oppel
Theory of ultrafast non-resonant multiphoton transitions in polyatomic molecules: Basics and application to optimal control theory
239th ACS National Meeting & Exposition, Spring 2010, San Francisco (USA), 21.03.2010 - 24.03.2010


 2009 

20) M. Assmann, G. Pérez-Hernández, C. Sanz Sanz, G. A. Worth, L. González
Conformations and dynamics of 2-Cyclopentylidene-tetrahydrofuran
International Workshop on Atomic Physics, Dresden (Germany), 23.11.2009 - 27.11.2009

19) D. Escudero, L. González
Quantum chemistry for excited states and surface hopping simulations in 2H-Azirines
45th Symposium on Theoretical Chemistry. Excited states: from Photophysics to Photobiology, Neuss am Rhein (Germany), 08.09.2009 - 12.09.2009

18) V. Leyva, I. Corral, F. Feixas, A. Migani, L. Blancafort, J. González-Vázquez, L. González
Photoreaction mechanism of the intramolecular hydrogen transfer in ortho-nitrobenzaldehyde by ab initio methods
XXIV International Conference on Photochemistry (ICP 2009), Toledo (Spain), 19.07.2009 - 24.07.2009

17) D. Escudero, L. González
2H-Azirines: Quantum chemistry for excited states and non-adiabatic molecular dynamics
13th ICQC International Congress of Quantum Chemistry, Helsinki (Finland), 22.06.2009 - 27.06.2009

16) V. Leyva, I. Corral, F. Feixas, A. Migani, L. Blancafort, L. González
The deactivation mechanism of excited state intramolecular hydrogen transfer in ortho-nitrobenzaldehyde explained by CASSCF and CASPT2 calculations
13th ICQC International Congress of Quantum Chemistry, Helsinki (Finland), 22.06.2009 - 27.06.2009

15) D. Escudero, L. González
Photochemical properties of iridium and platinum complexes
Molecular Properties '09 - Bridging the Gap between Theory and Experiment. An ICQC 2009 Satellite Symposium, Oslo (Norway), 18.06.2009 - 21.06.2009


 2008 

14) T. Rozgonyi, L. González
Quantum-control of the dissociation of the CH2BrCl molecule: theoretical computations
Kvantumelektronika 2008, Budapest (Hungary), 17.10.2008

13) D. Escudero, L. González
The performance of TD-DFT on organometallic complexes
XIVth European Seminar on Computational Methods in Quantum Chemistry, Elba (Italy), 02.10.2008 - 06.10.2008

12) D. Escudero, S. Rau, L. González
Photochemical studies on Ru(II) polypyridyl complexes: towards the profit of sun light
6th Congress on Electronic Structure: Principles and Applications (ESPA 2008), Palma (Spain), 02.10.2008 - 05.10.2008

11) F. Feixas, A. Migani, L. Blancafort, V. Leyva, I. Corral, L. González
Mechanism of excited state intramolecular hydrogen transfer in ortho-nitrobenzaldehyde by ab initio methods
XXII IUPAC Symposium on Photochemistry, Goteborg (Sweden), 28.07.2008 - 01.08.2008

10) V. Leyva, I. Corral, F. Feixas, A. Migani, L. Blancafort, L. González
A computational insight in the hydrogen transfer mechanism of the ortho-nitrobenzaldehyde
Computational Molecular Science Congress 2008, Cirencester/London (UK), 22.06.2008 - 25.06.2008


 2007 

9) V. Leyva, I. Corral, L. González
Hydrogen transfer in ortho-nitrobenzaldehyde. A theoretical study
XVII. International Conference ”Horizons in Hydrogen Bond Research” and Graduate Student Research School on ”Hydrogen Bonding and Proton Transfer”, St. Petersburg (Russia), 01.09.2007 - 08.09.2007

8) T. Rozgonyi, L. González
Control of the photodissociation of CH2BrCl
23rd International Conference on Photochemistry (ICP 2007), Cologne (Germany), 29.07.2007 - 03.08.2007

7) V. Leyva, I. Corral, L. González
Hydrogen transfer in ortho-nitrobenzaldehyde. A theoretical study
23rd International Conference on Photochemistry (ICP 2007), Cologne (Germany), 29.07.2007 - 03.08.2007


 2005 

6) T. Rozgonyi, L. González
A MS-CASPT2 study of the low-kying electronic states of CH2BrCl and its radicals
International Nanoscience Workshop, Karlsruhe (Germany), 23.01.2005 - 26.01.2005


 2003 

5) N. Elgobashi, L. González, J. Manz
Symmetry breaking and bond selective dissociation of aligned FHF- and FDF- using ultrashort IR+UV pulses
XVth Int. Conference on Horizons in Hydrogen Bond Research, FU Berlin (Germany), 15.09.2003 - 20.09.2003

4) N. Elgobashi, L. González, J. Manz
Symmetry breaking and bond selective dissociation of FHF- and FDF- using impulsive IR+UV pulses
Comet XVIII Int. Conference on Molecular Energy Transfer, El Escorial (Spain), 15.06.2003 - 20.06.2003


 2002 

3) N. Elgobashi, L. González, J. Manz
Bond selective photodissociation of FHF- via impulsive IR and UV laser pulses
, Bad Honnef (Germany), 22.09.2002 - 29.09.2002

2) N. Elgobashi, L. González, J. Manz, M. Oppel
Selective vibrational excitations of molecular bonds via impulsive IR laser pulses
Gordon Research Conferences, Ventura/CAL (USA), 17.02.2002 - 22.02.2002


 2001 

1) T. Rozgonyi, L. González
Photochemistry of CH2ClBr: An MS-CASPT2 study
Femtochemistry Conference, Toledo (Spain), 02.09.2001 - 05.09.2001