| 2023 |
270) D. Vörös, F. Proché, A. Angeletti, C. Franchini, S. Mai, L. González
Revealing the Sunset Dance of a Push-Pull Stilbene on an Amorphous Silica Glass Surface
VDSP Science Day, Vienna (Austria), 17.10.2023
269) R. Jacobi, L. González
Energy Transfer in Orthogonally arranged Chromophores
1st Conference on Light Induced Transformations (LIT 23), Regensburg (Germany), 04.10.2023 - 06.10.2023
268) N. K. Singer, K. Schlögl, J. P. Zobel, M. D. Mihovilovic, L. González
Investigating Photoswitchable Drugs: The Effect of para-Substitution on the Thermal Z/E-Isomerization Mechanism of Arylazopyrazoles
MolTag Closing Conference, Vienna (Austria), 25.09.2023 - 26.09.2023
267) D. Hernández-Castillo, R. Jacobi, M. Malagarriga Pérez, S. Tippner, T. Piteša, L. González
Computational Approaches to Photocatalysis in Solution and Soft-Matter Environments
CataLight Symposium, Jena (Germany), 25.09.2023 - 27.09.2023
266) M. X. Tiefenbacher, J. Dietschreit, S. Axelrod, R. Gómez-Bombarelli, Leticia González
Estimating thermal isomerization half- lives of arylazopyrazole photoswitches using neural network potentials
MolTag Closing Conference, Vienna (Austria), 25.09.2023 - 26.09.2023
265) S. Tippner, D. Hernández-Castillo, L. González
Crafting Soft-Matter Confining Environments: In Silico Studies of pDMAEMA Membranes
Training School COST-COSY of the Cost Action CA21101, Belgrade (Serbia), 19.09.2023 - 22.09.2023
264) L. Grünewald, R. Martín-Hernández, E. Gangrskaia, A. Bellissimo, C. Hernández-García, S. Mai
Magnetic-only Optical Spectroscopy with Ultrafast Laser Pulses
AttoChem Young Scientist Symposium 2023, Vienna (Austria), 13.09.2023 - 15.09.2023
263) E. Gangrskaia, L. Zhou, V. Shumakova, A. Bellissimo, H. Hu, E. Kaksis, L. Grünewald, S. Mai, A. Baltuška, A. Pugžlys
Generation of Isolated Strong Transient Magnetic Fields for Magneto-Optical Spectroscopy
AttoChem Young Scientist Symposium 2023, Vienna, (Austria) , 13.09.2023 - 15.09.2023
262) S. Polonius, L. González, S. Mai
Highly Efficient Photoinduced Solute-Solvent Dynamics via Linear Vibronic Coupling Model Potentials with Explicit Solvation
59th Symposium on Theoretical Chemistry, ETH Zurich and University of Zurich (Switzerland), 11.09.2023 - 14.09.2023
261) S. Polonius, L. González, S. Mai
LVC/MM: Combining Linear Vibronic Coupling Models with Molecular Mechanics using Distributed Multipole-based Electrostatic Embedding
59th Symposium on Theoretical Chemistry, ETH Zurich and University of Zurich (Switzerland), 11.09.2023 - 14.09.2023
260) S. Mausenberger, S. Polonius, T. Piteša, L. González, S. Mai
A Family of Object-oriented Quantum Chemical Interfaces for the SHARC Package
59th Symposium on Theoretical Chemistry, ETH Zurich and University of Zurich (Switzerland), 11.09.2023 - 14.09.2023
259) E. Gangrskaia, L. Zhou, V. Shumakova, A. Bellissimo, H. Hu, E. Kaksis, L. Grünewald, S. Mai, A. Baltuška, A. Pugžlys
Generation of Isolated Strong Transient Magnetic Fields for Magneto-Optical Spectroscopy
European School on Magnetism 2023, Madrid, Spain (Online) , 04.09.2023 - 15.09.2023
258) N. K. Singer, K. Schlögl, J. P. Zobel, M. D. Mihovilovic, L. González
The Role of the Triplet States in the Thermal Z/E-Isomerization of Arylazo-1,3,5-Trimethylpyrazole
European Computational and Theoretical Conference (CompChem 2023), Thessaloniki (Greece), 27.08.2023 - 31.08.2023
257) S. Polonius, L. González, S. Mai
Nonadiabatic Dynamics in Solution using Linear Vibronic Voupling Models
European Computational and Theoretical Conference (CompChem 2023), Thessaloniki (Greece), 27.08.2023 - 31.08.2023
256) S. Sršeň
Smooth Sailing in Rough Waters of Excited States: A Data-Based Approach
European Computational and Theoretical Conference (CompChem 2023), Thessaloniki (Greece), 27.08.2023 - 31.08.2023
255) D. B. Zederkof, S. Polonius, K. B. Møller, M. M. Nielsen, K. Haldrup, L. González, S. Mai
Surface Hopping including Arbitrary Couplings in Solution: Applications of the Hybrid QM/MM and LVC/MM Approaches
The 15th Femtochemistry Conference (FEMTO 15), Berlin (Germany), 30.07.2023 - 04.08.2023
254) B. Bachmair, M. M. Reiner, M. X. Tiefenbacher, P. Marquetand, C. Dellago, L. González
Rare Event Sampling for Nonadiabatic Dynamics: Computational Exploration of Reactive Pathways in Acetaldehyde Photodissociation
The 15th Femtochemistry Conference (FEMTO 15), Berlin (Germany), 30.07.2023 - 04.08.2023
253) J. P. Zobel, A. Wernbacher, L. González
Reverse Intersystem Crossing in Carbene-Metal-Amide TADF Emitters
25th International Symposium on the Photochemistry and Photophysics of Coordination Compounds, Ulm (Germany), 25.07.2023 - 29.07.2023
252) D. Farkhutdinova, J. P. Zobel, O. S. Bokareva, L. González
RASSCF Description for Excited States of Iron (III) Complexes
25th International Symposium on the Photochemistry and Photophysics of Coordination Compounds, Ulm (Germany), 25.07.2023 - 29.07.2023
251) R. Jacobi, L. González
Topological Investigations of Photocatalytically Active CoTTP in Phospholipid Bilayers using Molecular Dynamics Simulations
25th International Symposium on the Photochemistry and Photophysics of Coordination Compounds, Ulm (Germany), 25.07.2023 - 29.07.2023
250) S. Tippner, D. Hernández-Castillo, L. González
Computational Construction of pDMAEMA Membranes: Insights from Molecular Dynamics Simulations
ISPPCC 2023, Ulm (Germany), 25.07.2023 - 29.07.2023
249) N. Meitinger, L. Zedler, P. Marquetand, S. Knoll, D. Kowalczyk, S.B. Beil, D. Nauroozi, E. Hofmeister, M. Wächtler, B. Dietzek, L. González, C. Streb, D. Ziegenbal, M. Von Delius, S. Rau
Red Light Photocatalytic Oxidative Coupling of Benzylamine with Molecular Oxygen Using a Ru(II) Polypyridyl Complex Bearing an N-doped HBC ligand
ySPPCC, Ulm (Germany), 23.07.2023 - 25.07.2023
248) M. Oppel, L. Lindenbauer, L. Freitag, L. González
A DMRG-SCF based study of a CO and NO releasing compound with potential pharmaceutical application
9th Symposium on Theoretical Biophysics, Cetraro (Italy), 16.07.2023 - 20.07.2023
247) N. K. Singer, K. Schlögl, J. P. Zobel, M. D. Mihovilovic, L. González
Calculating the Thermal Z/E-Isomerization of Arylazo-pyrazoles: Not Without the Triplet States
3rd International DoSChem Student Symposium, Vienna (Austria), 06.07.2023 - 07.07.2023
246) D. Farkhutdinova, J. P. Zobel, O. S. Bokareva, L. González
Multi-configuration Self-consistent Field Methods for Excited States of Iron (III) Complexes
3rd International DoSChem Student Symposium, Vienna (Austria), 06.07.2023 - 07.07.2023
245) S. Tippner, D. Hernández-Castillo, L. González
Exploring Hierarchically Ordered Soft Matter Structures: Insights from Molecular Dynamics Simulations
3rd International DoSChem Student Symposium, Vienna (Austria), 06.07.2023 - 07.07.2023
244) D. Vörös, F. Proché, A. Angeletti, C. Franchini, S. Mai, L. González
Exploring How Molecules Interact with Surfaces: A Study of Push-Pull Functionalized Stilbene on Silica Glass
3rd International DoSChem Student Symposium, Vienna (Austria), 06.07.2023 - 07.07.2023
243) L. Grünewald, R. Martín-Hernández, E. Gangrskaia, V. Shumakova, C. Hernández-García, S. Mai
Particle-in-Cell Simulations of Ultrashort Optical Laser Pulses for Magnetic Field Enhancement and Electric Field Suppression
World of Photonics Congress 2023 - CLEO®/Europe-EQEC 2023, Munich (Germany), 26.06.2023 - 30.06.2023
242) D. Vörös, F. Proché, A. Angeletti, C. Franchini, S. Mai, L. González
Unveiling Surface Interactions of Push-Pull Functionalized Stilbene: Adsorption and Absorption on Silica Glass
17th International Congress of Quantum Chemistry, Bratislava (Slovakia), 26.06.2023 - 01.07.2023
241) M. M. Reiner, B. Bachmair, M. X. Tiefenbacher, P. Marquetand, L. González, C. Dellago
Rare Event Sampling for Electronically Excited States: A Computational Study of Rare Photodissociation Channels in Gasphase Ammonia
17th International Congress of Quantum Chemistry, Bratislava (Slovakia), 26.06.2023 - 01.07.2023
240) T. Piteša, S. Polonius, S. Mai, L. González
Excitonic Configuration Interaction: Going Beyond the Frenkel Exciton Model
17th International Congress of Quantum Chemistry, Bratislava (Slovakia), 26.06.2023 - 01.07.2023
239) B. Bachmair, M. M. Reiner, M. X. Tiefenbacher, P. Marquetand, C. Dellago, L. González
Sampling Reaction for Rare Photoreactions – the Case of Acetaldehyde
CECAM Psi-k Research Conference: Bridging length scales with machine learning: from wavefunctions to thermodynamics, Freie Universität Berlin (Germany), 19.06.2023 - 23.06.2023
238) T. Piteša, S. Polonius, S. Mai, L. González
Excitonic Configuration Interaction: Going Beyond the Frenkel Exciton Model
The 11th OpenMolcas Developer's Workshop, Bologna (Italy), 14.06.2023 - 16.06.2023
237) M. X. Tiefenbacher, S. Polonius, B. Bachmair, M. M. Reiner, S. Mai, P. Marquetand, M. Gastegger, J. Westermayr
Excited-state dynamics in explicit solvent molecules using machine learning
"Machine learing in chemistry. Are we there yet?" Conference, University of Maryland, Maryland (USA), 31.05.2023 - 02.06.2023
236) T. Piteša, S. Polonius, S. Mai, L. González
Excitonic Configuration Interaction
25th International Conference on the Jahn-Teller effect, (online event) York University (Canada), 14.05.2023 - 18.05.2023
235) D. A. Farkhutdinova, J. P. Zobel, L. González
Multiconfigurational Approaches to Investigate Electronic Structure of Open-shell Transition Metal Complexes
SPP Workshop Photochemistry of Metal Complexes: Theory Meets Experiment, Rostock (Germany), 29.03.2023 - 31.03.2023
234) D. Hernández-Castillo, R. Jacobi, S. Tippner, T. Piteša, L. González
Computational Approaches to Photocatalysis in Solution and Soft-Matter Environments
Catalight Spring School , Kloster Banz (Germany), 27.03.2023 - 31.03.2023
233) L. Grünewald, R. Martín-Hernández, E. Gangrskaia, C. Hernández-García, S. Mai
Simulations of Magnetic Field Enhancement and Electric Field Suppression with Nano-sized Metal Apertures
Panel A DoSChem 2023 Retreat, Zeillern (Austria), 20.03.2023 - 22.03.2023
232) D. Hernández-Castillo, J. Brossete, L. González
Kinetics of the Water Oxidation Mechanism Catalized by a 7-Coordinated Ruthenium Catalyst
Panel A DosChem 2023 Retreat, Zeillern (Austria), 20.03.2023 - 22.03.2023
231) S. Tippner, D. Hernández-Castillo, L. González
Computational Design of Block Copolymer Membranes: Insights from Molecular Dynamics Simulations
Panel A DosChem 2023 Retreat, Zeillern (Austria), 20.03.2023 - 22.03.2023
230) B. Bachmair, M. M. Reiner, M. X. Tiefenbacher, P. Marquetand, C. Dellago, L. González
Investigating Rare Photoreactions - Computations on Acetaldehyde
Panel A DosChem 2023 Retreat, Zeillern (Austria), 20.03.2023 - 22.03.2023
229) M. X. Tiefenbacher, S. Polonius, B. Bachmair, M. M. Reiner, S. Mai, P. Marquetand
Excited-state Machine Learning/Molecular Mechanics (ML/MM) applied to Furan in Water
Panel A DosChem 2023 Retreat, Zeillern (Austria), 20.03.2023 - 22.03.2023
228) R. K. Jingar, S. Mai
Spin-Orbit Coupling in Europium (III) Ions Treated with Selective Quasi-Degenerate Perturbation Theory
Panel A DoSChem 2023 Retreat, Zeillern (Austria), 20.03.2023 - 22.03.2023
227) D. A. Farkhutdinova, J. P. Zobel, L. González
Quantum Chemical Studies on the Electronic Structure of Iron(III) and Vanadium(II) Complexes
Panel A DosChem 2023 Retreat, Zeillern (Austria), 20.03.2023 - 22.03.2023
226) S. Polonius, L. González, S. Mai
When Monopoles are not enough: Taking the Restrained Electrostatic Potential Fit to the Multipolar Level
Panel A DosChem 2023 Retreat, Zeillern (Austria), 20.03.2023 - 22.03.2023
225) D. Vörös, F. Proché, A. Angeletti, C. Franchini, S. Mai, L. González
Understanding the role of amorphous SiO2 surface on the ad(b)sorption of a photoswitcher DANSing molecule
Panel A DosChem 2023 Retreat, Zeillern (Austria), 20.03.2023 - 22.03.2023
224) R. Jacobi, L. González
Impossible FRET: Tastes just like real FRET - How theoretical investigations make the impossible possible
Panel A DosChem 2023 Retreat, Zeillern (Austria), 20.03.2023 - 22.03.2023
223) L. Grünewald, R. Martín-Hernández, E. Gangrskaia, V. Shumakova, C. Hernández-García, S. Mai
Simulations of Magnetic Field Enhancement and Electric Field Suppression in Ultrashort Optical Laser Pulses
DPG-Frühjahrstagung der Sektion Atome, Moleküle, Quantenoptik und Photonik (SAMOP), Hannover (Germany), 05.03.2023 - 10.03.2023
222) R. Meyrelles, P. Grant, J. Merad, T. Stopka, J. Sabbatani, A. Preinfalk, J. Matyasovsky, B. Maryasin, L. González, N. Maulide
Mechanistic Studies of the Stereodivergent Reaction Between Carbonyl Compounds and Sulfur Ylides
Joint Workshop on the Organic Chemistry of Sulfur 2023, University of Vienna, Vienna (Austria), 27.02.2023 - 28.02.2023
221) B. Maryasin, D. Kaldre, M. Feng, I. Mosiagin, D. Kaiser, G. Di Mauro, S. Shaaban, O. Gajsek, R. Galaverna, I. Klose, S. Ruider, M. Drescher, H. Kählig, L. González, M. Eberlin, I. D. Jurberg, N. Maulide
The Magic of Rearrangements with Sulfoxides: In Silico Perspective
Joint Workshop on the Organic Chemistry of Sulfur, Vienna (Austria), 27.02.2023 - 28.02.2023
| 2022 |
220) R. Jacobi, D. Hernández-Castillo, L. González
Computational Approaches for Förster Resonance Energy Transfer in Lipid Bilayer Membranes
2nd Season, 2nd Workshop on Artificial Photosynthesis, (online event) Frankfurt (Germany), 03.11.2022
219) D. Hernández-Castillo, R. Jacobi, S. Tippner, L. González
Photocatalytic Components in Complex Environments
CataLight Kick-off Meeting, University of Jena, Jena (Germany), 03.10.2022 - 06.10.2022
218) M. X. Tiefenbacher, P. Marquetand
Excited-State Dynamics of Furan in Explicit Solvent using Machine-Learned Potentials
MolTag Doctoral Program Retreat, Schloss Hernstein (Austria), 28.09.2022 - 29.09.2022
217) L. Schwiedrzik, L. González
Water Oxidation Activity Enhanced by Flexibility in a Polyoxometalate Cluster
19th Austrian Chemistry Days 2022: Green Chemistry for a Sustainable Europe, TU Vienna (Austria), 19.09.2022 - 22.09.2022
216) D. B. Zederkof, K. B. Møller, M. M. Nielsen, K. Haldrup, L. González, S. Mai
What Reacts Fastest — Electronic Structure, Nuclear Positions, or Solvent Shell? Resolving Ultrafast Nonadiabatic Dynamics in a Solvated Iron Complex
58th Symposium on Theoretical Chemistry, University of Heidelberg (Germany), 18.09.2022 - 22.09.2022
215) L. Grünewald, E. Gangrskaia, V. Shumakova, S. Mai
Particle-In Cell Simulations for Optical Magnetic Field Spectroscopy
58th Symposium on Theoretical Chemistry, University of Heidelberg (Germany), 18.09.2022 - 22.09.2022
214) R. Jacobi, D. Hernández-Castillo, L. González
Computational Approaches for Förster Resonance Energy Transfer in Lipid Bilayer Membranes
58th Symposium on Theoretical Chemistry, University of Heidelberg (Germany), 18.09.2022 - 22.09.2022
213) S. Polonius, L. González, S. Mai
Highly Efficient Non-adiabatic Dynamics in Solution Using Linear Vibronic Coupling Models with Electrostatic Embedding
58th Symposium on Theoretical Chemistry, University of Heidelberg (Germany), 18.09.2022 - 22.09.2022
212) M. M. Reiner, B. Bachmair, M. X. Tiefenbacher, S. Mai, L. González, P. Marquetand, C. Dellago
Studying Rare Photoreactions Using Nonadiabatic Forward Flux Sampling I: Method
58th Symposium on Theoretical Chemistry, University of Heidelberg (Germany), 18.09.2022 - 22.09.2022
211) M. M. Reiner, B. Bachmair, M. X. Tiefenbacher, S. Mai, L. González, P. Marquetand, C. Dellago
Studying Rare Photoreactions Using Nonadiabatic Forward Flux Sampling II: Applications
58th Symposium on Theoretical Chemistry, University of Heidelberg (Germany), 18.09.2022 - 22.09.2022
210) D. Vörös, A. Angeletti, C. Franchini, S. Mai, L. González
4-(N,N-Dimethylamino)-4'-Nitrostilbene on an Amorphous Silica Glass Surface and its Photochemistry
58th Symposium on Theoretical Chemistry, University of Heidelberg (Germany), 18.09.2022 - 22.09.2022
209) M. X. Tiefenbacher, P. Marquetand
Excited-State Dynamics in Explicit Solvent Molecules using Machine Learning
58th Symposium on Theoretical Chemistry, University of Heidelberg (Germany), 18.09.2022 - 22.09.2022
208) N. K. Singer, P. A. Sánchez-Murcia, M. Ernst, L. González
QM/MM Simulations Reveal the Turn-On Mechanism of a Fluorescent Probe for Imaging GABAa Receptor
58th Symposium on Theoretical Chemistry, University of Heidelberg (Germany), 18.09.2022 - 22.09.2022
207) M. J. Sahre, G. F. von Rudorff, A. von Lilienfeld
Understanding covalent bonding with computational alchemy
58th Symposium on Theoretical Chemistry, University of Heidelberg (Germany), 18.09.2022 - 22.09.2022
206) R. Jingar, S. Mai
Accurate Description of Electric and Magnetic dipole transitions in Eu3+ ion using multi-refrence electronic structure calculations with spin-orbit-coupling
58th Symposium on Theoretical Chemistry, University of Heidelberg (Germany), 18.09.2022 - 22.09.2022
205) R. Meyrelles, M. Schupp, B. Maryasin
Prediction of Hydroxamic Acid Isomerization Through Mechanistic Studies
58th Symposium on Theoretical Chemistry, University of Heidelberg (Germany), 18.09.2022 - 22.09.2022
204) D. Hernández-Castillo, I. Eder, L. González
Unraveling and conceptualizing the temperature dependent phosphorescence deactivation of Ru(bpy)3 derivatives
Seventh Jornadas Ibéricas de Fotoquímica (7'JIF), Alcalá de Henares (Madrid), 05.09.2022 - 08.09.2022
203) R. Jacobi, D. Hernández-Castillo, L. González
Computational Approaches Towards the Evaluation of the Förster Resonance Energy Transfer Rate of Chromophores in Lipid Bilayer Membranes
Seventh Jornadas Ibéricas de Fotoquímica (7'JIF), Alcalá de Henares (Madrid), 05.09.2022 - 08.09.2022
202) B. Bachmair, M. M. Reiner, M. X. Tiefenbacher, S. Mai, L. González, P. Marquetand, C. Dellago
Nonadiabatic Forward Flux Sampling Allows the Study of Rare Photoreactions I: Method
CECAM School "Machine Learning and Quantum Computing for Quantum Molecular Dynamics", Paris (France), 05.09.2022 - 09.09.2022
201) B. Bachmair, M. M. Reiner, M. X. Tiefenbacher, S. Mai, L. González, P. Marquetand, C. Dellago
Nonadiabatic Forward Flux Sampling Allows the Study of Rare Photoreactions II: Applications
CECAM School "Machine Learning and Quantum Computing for Quantum Molecular Dynamics", Paris (France), 05.09.2022 - 09.09.2022
200) M. X. Tiefenbacher, P. Marquetand
Excited States ML/MM: The Acceleration of the QM/MM Method
CECAM School "Machine Learning and Quantum Computing for Quantum Molecular Dynamics", Paris (France), 05.09.2022 - 09.09.2022
199) D. Hernández-Castillo, I. Eder, L. González
Taming the phosphorescence life time of Ru(bpy)3 derivatives and conceptualizing non-radiative decay rates by means of density functional theory
19th International Conference on Density Functional Theory and its Applications (DFT2022), Brussels (Belgium), 28.08.2022 - 02.09.2022
198) J. P. Zobel, A. M. Wernbacher, L. González
Reverse Intersystem Crossing via Intermediate Triplet States in Carbene-Metal-Amide TADF Emitters
23rd European Conference on the Dynamics of Molecular Systems (MOLEC2022), Hamburg (Germany) , 21.08.2022 - 26.08.2022
197) M. Oelschlegel, M. Niemann, S.-A. Hua, L. Schmid, J. P. Zobel, J. Franz, J.-H. Borter, D. Schwarzer, L. González, O. S. Wenger, F. Meyer
Re Polypyridyl Complexes for Photoinduced PCET Reactivity utilizing the Disulfide/Dithiol Switch
ISPPCC 2022, Vancouver (Canada), 24.07.2022 - 29.07.2022
196) P. Marquetand, M. M. Reiner, B. Bachmair, M. X. Tiefenbacher, S. Mai, L. González, C. Dellago
Sampling rare events in electronic excited states
Molecular Interactions and Dynamics Gordon Research Conference, Stonehill College (USA), 10.07.2022 - 15.07.2022
195) B. Bachmair, M. M. Reiner, M. X. Tiefenbacher, S. Mai, L. González, C. Dellago, P. Marquetand
A New Method to Sample Rare Events in Electronic Excited States
Panel A DoSChem 2022 Retreat, Bad Waltersdorf (Austria), 31.05.2022 - 02.06.2022
194) R. Meyrelles, M. Schupp, B. Maryasin, N. Maulide, L. González
Isomerization of Hydroxamic Acids: How Mechanistic Studies Can Predict Reactivity
Panel A DoSChem 2022 Retreat, Bad Waltersdorf (Austria), 31.05.2022 - 02.06.2022
193) D. Hernández-Castillo, R. Jacobi, I. Eder, L. González
Computational Approaches for Fine-Tuning Light-Absorption and Emission Processes in Ru(bpy)3-based Photosensitizers for Artificial Photosynthesis
International CataLysis Networking Conference 2022, Kassel (Germany), 03.05.2022 - 05.05.2022
192) R. Jacobi, D. Hernández-Castillo, L. González
Computational Investigation of Förster Resonance Energy Transfer of a Chromophore/Photosensitizer Pair Embedded in a Lipid Bilayer
2022 #RSCPoster Twitter Conference, United Kingdom (Online), 01.03.2022 - 02.03.2022
| 2021 |
191) L. Schwiedrzik, D. Hernández-Castillo, R. Jacobi, L. González
Watching a Catalyst Function: Integration of Photocatalytic Components in Complex Environments
DFG TRR234 CataLight Retreat 2021, Weisendorf (Germany), 11.10.2021 - 13.10.2021
190) M. X. Tiefenbacher, P. Marquetand, M. Gastegger, J. Westermayr
Excited states ML/MM: The acceleration of the QM/MM method
MolTag Doctoral Program Retreat, Retz (Austria), 29.09.2021 - 30.09.2021
189) N. K. Singer, P. A. Sánchez-Murcia, M. Ernst, L. González
Going Bananas! Turn-on mechanism of a fluorescent probe for imaging GABAA receptors
MolTag Doctoral Program Retreat, Retz (Austria), 29.09.2021 - 30.09.2021
188) O. J. Belleza, M. Riomet, N. K. Singer, M. Lemmerer, I. Saridakis, L. González, N. Maulide, H. Sitte
Pharmacological characterization of fluorescent probes for imaging monoamine transporters
MolTag Doctoral Program Retreat, Retz (Austria), 29.09.2021 - 30.09.2021
187) R. Meyrelles
Mechanistic Study of Selenium and Sulfur Catalysed Isomerisation of Hydroxamic Acids
1st DoSChem International Student Symposium, University of Vienna (Austria), 23.09.2021 - 24.09.2021
186) M. M. Reiner, C. Dellago
Training Set Size Dependence of Residual Error of Neural Network Potentials
1st DoSChem International Student Symposium, University of Vienna (Austria), 23.09.2021 - 24.09.2021
185) B. Bachmair, C. Dellago, L. González, P. Marquetand
Langevin Thermostat Implemented in SHARC
1st DoSChem International Student Symposium, University of Vienna (Austria), 23.09.2021 - 24.09.2021
184) D. Vörös, S. Mai, L. González
Combining single- and multireference methods to describe the dynamics of the excited-state hydrogen transfer mechanism in ortho-nitrobenzaldehyde
1st DoSChem International Student Symposium, University of Vienna (Austria), 23.09.2021 - 24.09.2021
183) M. X. Tiefenbacher, P. Marquetand
Can neural networks be accelerated using singular value decomposition?
1st DoSChem International Student Symposium, University of Vienna (Austria), 23.09.2021 - 24.09.2021
182) D. Vörös, S. Mai, L. González
Combining Single- and Multireference Methods to Describe the Dynamics of the Excited-State Hydrogen Transfer Mechanism in Ortho-Nitrobenzaldehyde
57th Symposium on Theoretical Chemistry, (online event) University of Würzburg (Germany), 20.09.2021 - 24.09.2021
181) R. Jacobi, D. Hernández-Castillo, L. González
Fine Tuning of Förster Resonance Energy Transfer between Chromophores Confined in Lipid Membrane: A Computational Approach
57th Symposium on Theoretical Chemistry, (online event) University of Würzburg (Germany), 20.09.2021 - 24.09.2021
180) S. Mai, M. Holzer, A. Andreeva, L. González
Insights into Jahn-Teller Effects and Spectroscopy of Manganese-Oxo Cubane Water Oxidation Catalysts
57th Symposium on Theoretical Chemistry, (online event) University of Würzburg (Germany), 20.09.2021 - 24.09.2021
179) D. Hernández-Castillo, M. Schmid, R. Nau, S. Rau, S. Tschierlei, L. González
Let There be Light: Computing the Phosphorescence Emission Lifetime of Ru(II) Complexes
LatinXChem 2021, (Online Event), Twitter, 20.09.2021
178) M. Heindl, L. González
Veni, Vidi, Modifici: Investigating and adapting the Excited State Dynamics of a Ruthenium Photosensitizer
57th Symposium on Theoretical Chemistry, (online event) University of Würzburg (Germany), 20.09.2021 - 24.09.2021
177) M. M. Reiner, C. Dellago
Training Set Size Dependence of Residual Error of Neural Network Potentials
57th Symposium on Theoretical Chemistry, (online event) University of Würzburg (Germany), 20.09.2021 - 24.09.2021
176) B. Bachmair, C. Dellago, L. González, P. Marquetand
Langevin Thermostat Implemented in SHARC
57th Symposium on Theoretical Chemistry (STC), (online event) University of Würzburg (Germany), 20.09.2021 - 24.09.2021
175) L. Schwiedrzik, L. González
Interplay between Redox Isomerism and Jahn-Teller Effects Enhances Reactivity in a Bioinspired Mn4O4 Cubane Water Oxidation Catalyst
57th Symposium on Theoretical Chemistry, (online event) University of Würzburg (Germany), 20.09.2021 - 24.09.2021
174) M. X. Tiefenbacher, P. Marquetand
Can neural networks be accelerated using singular value decomposition?
57th Symposium on Theoretical Chemistry, (online event) University of Würzburg (Germany), 20.09.2021 - 24.09.2021
173) N. K. Singer, P. A. Sánchez-Murcia, M. Ernst, L. González
Fluorescent Probe Goes Bananas: Turn-On Mechanism of an Allosteric Modulator Screening Tool for GABAA Receptors
EUROPIN Summer School on Drug Design, (online event) University of Vienna (Austria), 13.09.2021 - 17.09.2021
172) P. Heim, S. Mai, B. Thaler, S. Cesnik, D. Avagliano, D. Bella- Velidou, W. E. Ernst, L. González, M. Koch
Ultrafast Nonadabatic Dynamics of Nearly Degenerated Rydberg States in Acetone
30th International Conference on Photochemistry, (online event) University of Geneva (Switzerland), 19.07.2021 - 23.07.2021
171) L. Schwiedrzik, L. González
Discovering Degradation in a Tetramanganese Water Oxidation Catalyst
Virtual Winter School on Computational Chemistry 2021, (online) CECAM (France), 15.02.2021 - 18.02.2021
| 2020 |
170) 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, (online) Shanghai (China), 16.11.2020 - 19.11.2020
169) L. Schwiedrzik, V. Brieskorn, S. Mai, L. González
Unraveling the Reactivity of a Tetramanganese-Polyoxovanadate Water Oxidation Catalyst
1. Catalight Young Scientist Symposium: Light Driven Catalysis, (online) Ulm University (Germany), 10.11.2020 - 26.11.2020
168) D. Hernández-Castillo, B. Maryasin, S. Amthor, S. Rau, L. González
Theoretical Study of the -C1/-H2O Ligand Exchange Reaction and Water Oxidation Catalysis in two Ruthenium Catalysts
1nd Catalight Young Scientist Symposium: Light Driven Catalysis, (online) Ulm University (Germany), 10.11.2020 - 26.11.2020
167) L. Schwiedrzik, D. Hernández-Castillo, G. Cardenas, S. Mai, A. Wernbacher, B. Maryasin, P. Marquetand, J. J. Nogueira, L. González
Theoretical Insights into Mn- and Ru-Based Water Oxidation (WO) Catalysis
CRC-Network CataLysis, (online) Ulm University (Germany), 30.09.2020 - 01.10.2020
166) J. Wen, S. Mai, L. González
Solvation Effect on a Ligth-Driven Molecular Motor by Nonadiabatic Dynamics Simulations
Photochemistry School 2020, (online), 07.09.2020 - 09.09.2020
165) D. Hernández-Castillo, B. Maryasin, S. Amthor, S. Rau, L. González
Theoretical Study on the Effects of Extended π-Ligands in the Water Oxidation Catalysis with Ruthenium
LatinXChem, (online) , 07.09.2020
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) 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
161) 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
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) 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
158) 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
157) P. Marquetand
Machine learning for dynamics simulations
17th Central European Symposium on Theoretical Chemistry (CESTC), Burg Schlaining (Austria), 09.09.2019 - 12.09.2019
156) 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
155) 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
154) 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
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. 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
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. 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
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) 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
134) 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
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) 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
129) 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
128) 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
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) 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
125) 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
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) 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
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) 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
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) 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
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) 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
| 2016 |
114) 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
113) 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
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. 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
110) 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
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) 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
103) 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
102) 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
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) 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
93) 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
92) 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
91) 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
90) 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
89) 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
88) 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
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) 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
77) 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
76) 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
75) 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
74) 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
73) 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
72) 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
71) 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
70) 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
69) 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
68) 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
67) 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
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) 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
63) 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
62) J. J. Nogueira, L. González
Influence of the Environment on Intersystem Crossing
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) 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
55) 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
54) 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
53) 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
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) 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
48) 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
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) 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
45) 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
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) 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
35) 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
| 2011 |
34) 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
33) 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
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) 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
30) 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
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
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) 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
16) 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
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, 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
12) 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
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