Disentangling spectroscopic signals with trajectory surface-hopping methods based on vibronic coupling methods
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Characterization of a Manganese-Vanadium Water Oxidation Catalyst: from Solution to a Soft-Matter Environment
Leticia Gonzalez Herrero (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Extending the Applicability of Photochemical Dynamics
Leticia Gonzalez Herrero (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Hydrogen Bonds Modulate the Absorption Spectra of a Stilbene Photoswitch Adsorbed on Silica
Dóra Vörös (Speaker), Felix Proché (Contributor), Sebastian Mai (Contributor) & Leticia Gonzalez Herrero (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Rate Constants: When the problem is not with DFT
Leticia Gonzalez Herrero (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Energy Transfers in DNA-liposome Light-harvesting Systems - Computational Insights
Richard Wilhelm Jacobi (Speaker) & Leticia Gonzalez Herrero (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Pushing nonadiabatic dynamics to longer time scales
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
In-Silico Photochemistry
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Adsorption & Absorption of Push-Pull Functionalized Stilbene on an Amorphous Silica Glass
Dóra Vörös (Speaker), Felix Proché (Contributor), Sebastian Mai (Contributor) & Leticia Gonzalez Herrero (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
All you need is light (or not) and a computer
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Challenges underlying trajectory surface hopping dynamics
Leticia Gonzalez Herrero (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Light-induced Dynamics of Transition Metal Complexes
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
How to compute UV optical properties in molecular systems
Leticia Gonzalez Herrero (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Excited state modelling in photosensitizers for photocatalysis
Leticia Gonzalez Herrero (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Excited State Dynamics of an Open-shell Fe(III) Spin-crossover Compound
Dilara Farkhutdinova (Speaker) & Leticia Gonzalez Herrero (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
The role of the environment: Theoretical Investigation of Solvent-dependent Relaxation Dynamics of [Ru(bpy)3]Cl2 in Water
Dilara Farkhutdinova (Speaker), Sebastian Mai (Contributor) & Leticia Gonzalez Herrero (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
The role of intersystem crossing in the thermal isomerization of azophotoswitches
Dóra Vörös (Speaker), F. Proché (Contributor), Sebastian Mai (Contributor) & Leticia Gonzalez Herrero (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
About lifetimes and related computational headaches
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Simulating excited state dynamics
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Theory in Catalight: C3 project
Tomislav Pitesa (Speaker) & Leticia Gonzalez Herrero (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Enhancing Organic Chemistry With Calculations: From Density Functional Theory to Machine Learning
Boris Maryasin (Speaker), Tatyana Krivobokova (Contributor), Leticia Gonzalez Herrero (Contributor) & Nuno Maulide (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Protonated Cyclopropane: The Key Intermediate Towards Cationic Cyclopropanation to Form 6,8-Cycloeudesmanes
Ricardo José Cruz Meyrelles (Speaker), Phillip Grant (Contributor), Nuno Maulide (Contributor), Leticia Gonzalez Herrero (Contributor) & Boris Maryasin (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Efficient Simulations of Photoinduced Dynamics using SHARC
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Calculating lifetimes in photoactive transition metal complexes
Leticia Gonzalez Herrero (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Deactivation pathways in optically active transition metal complexes
Leticia Gonzalez Herrero (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Disentangling mechanisms in chromophores from the ground to the excited state
Leticia Gonzalez Herrero (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Why Is Energy Transfer Possible in Orthogonally Arranged Chromophores?
Richard Wilhelm Jacobi (Speaker) & Leticia Gonzalez Herrero (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Excited states and dynamics of coordination complexes
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
This is the way: Excited state simulations using SHARC
Leticia Gonzalez Herrero (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Screening Excited-State Dynamics in Emissive Vanadium(III) Complexes using Surface Hopping with Linear Vibronic Coupling
N. Kovács (Speaker), Jan Patrick Zobel (Contributor) & Leticia Gonzalez Herrero (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Simulating Photochemistry: Challenges and Opportunities
Leticia Gonzalez Herrero (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
How computers aid the investigation and rational design of photosensitive compounds for pharmacological applications
Nadja Katharina Singer (Speaker) & Leticia Gonzalez Herrero (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Mechanistic Elucidation of a Stereodivergent Olefination of Sulfur Ylides
Ricardo José Cruz Meyrelles (Speaker), Phillip Grant (Contributor), Jeremy Merad (Contributor), Tobias Stopka (Contributor), Juliette Sabbatani (Contributor), Alexander Preinfalk (Contributor), Ján Matyasovský (Contributor), Boris Maryasin (Contributor), Nuno Maulide (Contributor) & Leticia Gonzalez Herrero (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Simulating NH3 photodissociation trajectories including rare events using nonadiabatic forward flux sampling
Madlen Maria Reiner (Speaker), Brigitta Bachmair (Contributor), Maximilian Xaver Tiefenbacher (Contributor), Leticia Gonzalez Herrero (Contributor), Christoph Dellago (Contributor) & Philipp Marquetand (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Excited states and dynamics: in solution and beyond
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Synthesis of α-Amino Acid Derivatives by Hydrative Amination of Alkynes
Roberto Tinelli (Speaker), Minghao Feng (Contributor), Ricardo José Cruz Meyrelles (Contributor), Leticia Gonzalez Herrero (Contributor), Boris Maryasin (Contributor) & Nuno Maulide (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
The Magic of Rearrangements with Sulfoxides: In Silico Perspective
Boris Maryasin (Speaker), Dainis Kaldre (Contributor), Minghao Feng (Contributor), Ivan Mosiagin (Contributor), Daniel Kaiser (Contributor), Giovanni Di Mauro (Contributor), Saad Shaaban (Contributor), Oliver Gajsek (Contributor), Renan Galaverna (Contributor), Simon Immo Klose (Contributor), Stefan Ruider (Contributor), Martina Drescher (Contributor), Hanspeter Kählig (Contributor), Leticia Gonzalez Herrero (Contributor), Marcos Nogueira Eberlin (Contributor) & Nuno Maulide (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
DANSers - How does a push-pull functionalized stilbene adsorb and absorb on a silica glass surface?
Dóra Vörös (Invited speaker), F. Proché (Contributor), Andrea Angeletti (Contributor), Cesare Franchini (Contributor), Sebastian Mai (Contributor) & Leticia Gonzalez Herrero (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Molecules and light: a computational perspective
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Pushing excited state dynamics beyond the femtosecond time scale
Leticia Gonzalez Herrero (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Resolving excited state dynamics in solution
Leticia Gonzalez Herrero (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Excited state dynamics using linear vibronic coupling models
Leticia Gonzalez Herrero (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Computational Chemistry and Organic Synthesis: Let Us Build a Bridge
Boris Maryasin (Invited speaker), Leticia Gonzalez Herrero (Contributor) & Nuno Maulide (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Computationally Driven Organic Chemistry: Advances and Limitations of Density Functional Theory
Boris Maryasin (Speaker), Leticia Gonzalez Herrero (Contributor) & Nuno Maulide (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Direct Synthesis of α-Amino Acid Derivatives via Hydrative Amination of Alkynes
Roberto Tinelli (Speaker), Minghao Feng (Contributor), Ricardo José Cruz Meyrelles (Contributor), Leticia Gonzalez Herrero (Contributor), Boris Maryasin (Contributor) & Nuno Maulide (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
In Silico Organosulfur Chemistry
Boris Maryasin (Speaker), Dainis Kaldre (Contributor), Daniel Kaiser (Contributor), Giovanni Di Mauro (Contributor), Saad Shaaban (Contributor), Oliver Gajsek (Contributor), Renan Galaverna (Contributor), Simon Immo Klose (Contributor), Stefan Ruider (Contributor), Martina Drescher (Contributor), Hanspeter Kählig (Contributor), Leticia Gonzalez Herrero (Contributor), Marcos N. Eberlin (Contributor), Igor D. Jurberg (Contributor) & Nuno Maulide (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Pushing the limits of excited state dynamics
Leticia Gonzalez Herrero (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
A theoretical journey from DNA building blocks to bioreceptors
Leticia Gonzalez Herrero (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Excited states and dynamics: are we there yet?
Leticia Gonzalez Herrero (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
A new method to sample rare events in electronic excited states
Brigitta Bachmair (Speaker), Madlen Maria Reiner (Contributor), Maximilian Xaver Tiefenbacher (Contributor), Sebastian Mai (Contributor), Leticia Gonzalez Herrero (Contributor), Christoph Dellago (Contributor) & Philipp Marquetand (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Adsorption of 4-(N,N-Dimethylamino)-4′- nitrostilbene on amorphous silica glass surface
Dóra Vörös (Speaker), Andrea Angeletti (Contributor), Cesare Franchini (Contributor), Sebastian Mai (Contributor) & Leticia Gonzalez Herrero (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Computational investigation of Förster Resonance Energy Transfer in hierarchically structured media
Richard Wilhelm Jacobi (Speaker) & Leticia Gonzalez Herrero (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Computational study of the room-temperature dependence of the photoluminescence decay of Ru(bpy)3 derivatives.
David Hernández Castillo (Speaker) & Leticia Gonzalez Herrero (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Methodological Development for Non-Adiabatic Dynamics in Multi-Chromophoric Systems
Severin Polonius (Speaker), Leticia Gonzalez Herrero (Contributor) & Sebastian Mai (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Disentangling excited states and nonadiabatic dynamics in biomolecular environments
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
In silico nonadiabatic ultrafast dynamics in transition metal complexes
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
All You Need Is Light: How to Efficiently Simulate Dynamics of Photoinduced Reactions
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Molecular excited state dynamics. Are we there yet?
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
QBtopIC 6: Excited state dynamics of transition metal complexes
Leticia Gonzalez Herrero (Invited speaker), Oliver Kühn (Contributor) & Jan Patrick Zobel (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
All you need is light: efficient calculation of excited state dynamics
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
How to run nonadiabatic dynamics simulations of transition metal complexes and not to die in the attempt
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Simulation in der Chemie
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Computer-aided investigation, rational design and pharmacological characterization of fluorescent probes for imaging monoamine transporters
Nadja Katharina Singer (Speaker), O. J. Belleza (Speaker), Leticia Gonzalez Herrero (Contributor) & Harald H. Sitte (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Using Laser Fields to Modify the Ultrafast Dynamics of a Transition Metal Complex
Moritz Heindl (Speaker) & Leticia Gonzalez Herrero (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Bending Air out of a Cube: Flexibility Enhances Reactivity in a Mn4O4 Water Oxidation Catalyst
Ludwig Schwiedrzik (Speaker) & Leticia Gonzalez Herrero (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Förster Resonance Energy Transfer between Chromophores Embedded into Lipid Membrane
Richard Wilhelm Jacobi (Speaker), David Hernández Castillo (Contributor), J. Bösking (Contributor), N. Sinambela (Contributor), A. Pannwitz (Contributor) & Leticia Gonzalez Herrero (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Temperatur Dependent Emission Lifetime of Ru(II) Complexes with Bi-Pyridine Ligands
David Hernández Castillo (Speaker), M. Schmid (Contributor), R. Nau (Contributor), S. Rau (Contributor), S. Tschierlei (Contributor) & Leticia Gonzalez Herrero (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Field-Induced Surface Hopping: Validation and Control
Moritz Heindl (Invited speaker) & Leticia Gonzalez Herrero (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Electronic structure methods, developing molecular reaction dynamical methods
Leticia Gonzalez Herrero (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
A Catalyst-free, HFIP-mediated AZA-Morita-Baylis-Hillman Reaction
Miran Lemmerer (Speaker), Margaux Riomet (Contributor), Ricardo José Cruz Meyrelles (Contributor), Boris Maryasin (Contributor), Leticia Gonzalez Herrero (Contributor) & Nuno Maulide (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Modeling ultrafast dynamics in transition metal complexes
Leticia Gonzalez Herrero (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
From Taco to Banana: Turn-On Mechanism of a Fluorescent Probe for Imaging GABAA Receptors
Nadja Katharina Singer (Speaker), Pedro Alejandro Sánchez Murcia (Contributor), M. Ernst (Contributor) & Leticia Gonzalez Herrero (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Going bananas! Spectroscopic changes from solution to biological environments
Leticia Gonzalez Herrero (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Research talk: "Ultrafast dynamics in light-harvesting complexes and more"
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Tutorial talk: "Introduction to light-driven chemistry and excited state dynamics"
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
A Unified Approach for the alpha-Functionalization of Amides
Carlos Goncalves (Speaker), Miran Lemmerer (Contributor), Christopher J. Teskey (Contributor), Pauline Adler (Contributor), Daniel Kaiser (Contributor), Boris Maryasin (Contributor), Leticia Gonzalez Herrero (Contributor) & Nuno Maulide (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Mechanistic Insight on the Selenium-Catalysed Isomerisation of Hydroxamic Acids into para-Aminophenols
Ricardo José Cruz Meyrelles (Speaker), Huang Chuang (Contributor), Manuel Schupp (Contributor), Boris Maryasin (Contributor), Leticia Gonzalez Herrero (Contributor) & Nuno Maulide (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Light and shadows on the quantum simulation of molecular electronic excited states
Leticia Gonzalez Herrero (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Molecules and Light: Challenges for Theory
Leticia Gonzalez Herrero (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Shining light on transition metal complexes: A dynamical view
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
In silico molecular photochemistry
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Nonadiabatic Dynamics Simulations of a Light-Driven Molecular Motor in Solution
Jin Wen (Speaker), Sebastian Mai (Contributor) & Leticia Gonzalez Herrero (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Under Catalysis: Mechanisms, Excited States and Dynamics
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Computations of excited state molecular dynamics
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Watching a Catalyst Function: Theoretical Insights on Water Oxidation
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Molecules and Light: Insights from Theory
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Molecular modelling of photopharmacological properties
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Computational QM methods: strengths, weaknesses, and key differences
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Molecular photochemistry including non-adiabatic couplings, spin-orbit couplings and laser field interactions
Leticia Gonzalez Herrero (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Do you SHARC? Exploring photochemistry with ab initio molecular dynamics
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Introduction to Quantum Dynamics and Applications in Photochemistry
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
How to run extensive excited state dynamics and survive it
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
What, who, and when? Lessons from dynamical calculations of photo-excited transition metal compounds
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Computational molecular photochemistry. Are we there yet?
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Machine learning for excited state dynamics: fitting multi-dimensional potentials for energies, forces and couplings
Julia Westermayr (Speaker), F. A. Faber (Contributor), A. S. Christensen (Contributor), Maximilian Menger (Contributor), Sebastian Mai (Contributor), Leticia Gonzalez Herrero (Contributor), A. von Lilienfeld (Contributor) & Philipp Marquetand (Speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Light it up - Computer simulations of light-induced processes
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Excited state dynamics of transition metal complexes using efficient trajectory surface hopping methods
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Surface hopping excited state dynamics using a linear vibronic coupling method
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Excited state dynamics simulations using SHARC
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Challenges to simulate nonadiabatic dynamics in realistic systems
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Simulation of molecular photochemistry
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
C3. Watching a Catalyst function: Theoretical insights into Water Oxidation on Mn-V Clusters Embedded to Polymers
Gustavo Adolfo Cardenas (Speaker), Ludwig Schwiedrzik (Contributor), Leticia Gonzalez (Contributor) & Philipp Marquetand (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Drastic effect of the electrostatic energy on the binding mode of spiropyran photoprobe to dsDNA
Davide Avagliano (Speaker), Pedro Alejandro Sánchez Murcia (Contributor) & Leticia Gonzalez (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Excited states and ultrafast chemical dynamics on the computer
Leticia Gonzalez (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Excited states and ultrafast chemical dynamics on the computer
Leticia Gonzalez (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
SHARC dynamics on transition metal complexes using a linear vibronic coupling model: Do or die?
Leticia Gonzalez (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Non-adiabatic dynamics: The good, the SHARC and the ugly?
Leticia Gonzalez (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Challenges in non-adiabatic dynamics
Leticia Gonzalez (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Bridging scales to design functional molecules
Leticia Gonzalez (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Machine learning for excited-state molecular dynamics
Julia Westermayr (Speaker), Michael Gastegger (Contributor), Maximilian Menger (Contributor), Sebastian Mai (Contributor), Leticia Gonzalez (Contributor) & Philipp Marquetand (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Excited state dynamics in solution
Leticia Gonzalez (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Light and darkness in theoretical chemistry. My ongoing journey
Leticia Gonzalez (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Excited State Dynamics of Transition Metal Complexes using SHARC
Leticia Gonzalez (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Simulations of a liposomal assisted delivery of the Temoporfin photosensitizer
Martina De Vetta (Speaker), O. Baig (Contributor), Leticia Gonzalez (Contributor) & Juan Jose Nogueira Perez (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Neural Networks Trained on Ab-initio Data for Executing Surface Hopping Molecular Dynamics
Julia Westermayr (Speaker), Leticia Gonzalez (Contributor) & Philipp Marquetand (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Excited state dynamics of transition metal complexes
Leticia Gonzalez (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Excited state dynamics of transition metal complexes
Leticia Gonzalez (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Molecular dynamics
Leticia Gonzalez (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Orbital-free theoretical descriptors to design directional excitation in Ru-based photosensitizers
Pedro Alejandro Sánchez Murcia (Speaker), Juan Jose Nogueira Perez (Contributor), Felix Plasser (Contributor) & Leticia Gonzalez (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
The SHARC approach for non-adiabatic dynamics
Leticia Gonzalez (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Unusual Mechanisms in Claisen Rearrangements
Boris Maryasin (Speaker), Dainis Kaldre (Contributor), Daniel Kaiser (Contributor), Oliver Gajsek (Contributor), Renan Galaverna (Contributor), Stefan Ruider (Contributor), Martina Drescher (Contributor), Hanspeter Kaehlig (Contributor), Marcos N. Eberlin (Contributor), Igor D. Jurberg (Contributor), Leticia Gonzalez (Contributor) & Nuno Maulide (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Computational models to improve photosensitizers for photodynamical therapy
Martina De Vetta (Speaker), Ines Corral (Contributor), D. Steen (Contributor), A. Wiehe (Contributor) & Leticia Gonzalez (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
SHARC Photodynamics of the trans-[RuCl(NO)Py4]2+
Francesco Talotta (Speaker), Martial Boggio-Pasqua (Contributor) & Leticia Gonzalez (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Surface Hopping Dynamics within an Exciton Model – An electrostatic embedding scheme
Maximilian Menger (Speaker), Felix Plasser (Contributor), Benedetta Mennucci (Contributor) & Leticia Gonzalez (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Excited states and dynamics in transition metal complexes
Leticia Gonzalez (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Surface Hopping Dynamics within an Excitonic Picture
Maximilian Menger (Speaker), Felix Plasser (Contributor), Benedetta Mennucci (Contributor) & Leticia Gonzalez (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Descriptors to characterize excited states and its time evolution in the presence of environment
Leticia Gonzalez (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Molecular photochemistry
Leticia Gonzalez (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Molecules and Light from the Theoretical Side
Leticia Gonzalez (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Dancing with SHARCs, a theoretical view of molecular excited state dynamics
Leticia Gonzalez (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
The SHARC approach to intersystem crossing
Leticia Gonzalez (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Who is who? How to deal with Dynamics of photo-excited Transition metal complexes
Leticia Gonzalez (Speaker), Sebastian Mai (Contributor), Andrew Atkins (Contributor) & Felix Plasser (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Challenges for excited states and dynamics in the presence of environment
Leticia Gonzalez (Speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
EXTRA-SHARC (Excited State Dynamics of Transition Metal Complexes using SHARC)
Leticia Gonzalez (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Methods for exciting transition metal complexes
Leticia Gonzalez (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Modeling photochemistry in the presence of complex environments
Leticia Gonzalez (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Quantum and classical modeling: Challenges and opportunities for drug design
Leticia Gonzalez (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
The SHARC approach to simulate excited-state dynamics
Leticia Gonzalez (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
My name is bond…hydrogen bond
Leticia Gonzalez (Speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Dancing with SHARCs: A dynamical view of photochemistry
Leticia Gonzalez (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Photostability and Photodamage in DNA Building Blocks
Leticia Gonzalez (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Excited states, Solvation Effects and Ultrafast Nonadiabatic Dynamics of Transition Metal Complexes
Leticia Gonzalez (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Photodynamics in DNA building blocks
Leticia Gonzalez (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
News from DNA under the Sun: a Theoretician’s View
Leticia Gonzalez (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Photochemistry from first principles. Are we there yet?
Leticia Gonzalez (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Public
Light triggered dynamics in DNA building blocks
Leticia Gonzalez (Speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Excited states and dynamics of biosystems. A challenge for theory
Leticia Gonzalez (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Exploring the Danger Zone: How the Choice of Method Affects Dynamics Beyond the Franck-Condon Region
Andrew Atkins (Speaker), Sebastian Mai (Contributor), M. Pabst (Contributor), A. Köhn (Contributor), Felix Plasser (Contributor) & Leticia Gonzalez (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Environmental effects on the photophysics of methylene blue
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Dancing with SHARCs: A dynamical insight in photochemistry
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Molecular nonadiabatic dynamics including spin transitions
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Nonadiabatic dynamics including intersystem crossing
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Basic concepts in photochemistry
Leticia Gonzalez Herrero (Speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Solving the electronic TISE. Methods overview for excited states
Leticia Gonzalez Herrero (Speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Challenges to describe intersystem crossing dynamics
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Dancing with "SHARC"s: Dynamical insights into light-induced photochemistry
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Predicting charge transfer properties in transition metal complexes. Challenges from theory
Leticia Gonzalez Herrero (Speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Ultrafast excited state dynamics including intersystem crossing. Challenges and case studies
Leticia Gonzalez Herrero (Speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Ciencia migrante - Migrierende Wissenschaft
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
All you need is light: Photochemistry from first principles
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Direct non-adiabatic excited states dynamics including both internal conversion and intersystem crossing
Leticia Gonzalez Herrero (Speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Watching molecules dancing
Leticia Gonzalez Herrero (Speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Modelling excited states and their dynamics
Leticia Gonzalez Herrero (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Light and Enlightenment: A theoretical chemists pathway
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Excited States for Complex Systems: Phase-Space Sampling and Environment
Leticia Gonzalez Herrero (Speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Shining light on transition metal complexes - Challenges for theory
Leticia Gonzalez Herrero (Speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Chemical implications of spin
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Revolving around Spin: from Nuclear Spin Isomers to Intersystem Crossing Dynamics
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
From photostability to photodamage in DNA: insights from molecular dynamics
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Shinning light on transition metal complexes: theory and applications
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Molecules and Light. A theoretical insight
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Ultrafast Intersystem Crossing Dynamics
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Describing intersystem crossing dynamics
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Intersystem crossing in photochemistry
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Molecules and light: a dynamical insight
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Ab initio molecular dynamics studies of intersystem crossing
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Ab initio molocular dynamics studies of intersystem crossing
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Watching molecules dancing
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Modelling Ultrafast Photoinduced Spin Dynamics
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Ultrafast Intersystem Crossing in SO_2 and Nucleobases
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Ultrafast spin dynamics in organic molecules
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Relaxation mechanisms of photoexcited DNA/RNA nucleobases: insights from ab initio molecular dynamics
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Methods to describe ultrafast photoinduced processes
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Photochemistry and MOLCAS
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
tba
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Ab initio molecular dynamics including non-adiabatic and spin-orbit couplings
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Disentangling molecular pathways after light irradiation
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Laser-induced ultrafast processes described by ab initio molecular dynamics
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Photochemistry of DNA/RNA nucleobases
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Illuminating molecules: molecular photochemistry from first principles
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
The art of relaxing. Understanding photochemistry from first principles
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Chemistry in molecular movies: Understanding photoinduced
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Intersystem crossing on a femtosecond time-scale in organic molecules
Leticia Gonzalez Herrero (Speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Non adiabatic surface-hopping dynamics including spin forbidden transitions and laser interactions
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Modeling ultrafast photoinduced reactions in the presence of arbitrary couplings with ab initio molecular dynamics
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
The role of intersystem crossing in photochemistry
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Understanding photochemistry using ab initio surface-hopping dynamics
Leticia Gonzalez Herrero (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Theory for dynamics and control of ultrafast chemical reactions
Leticia Gonzalez Herrero (Speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Modelling nonadiabatic photochemistry using mixed quantum-classical dynamics simulations
Leticia Gonzalez Herrero (Speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Photoinduced dynamics and laser control in organic systems
Leticia Gonzalez Herrero (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
G-quadruplex and i-motif systems with SHARC
Pires Valverde, D. & Gonzalez Herrero, L.
Project: Research funding
Excited-State Dynamics of Molecular Solar Thermal Fuels
Gonzalez Herrero, L. & Ganguly, G.
1/10/23 → 30/09/26
Project: Research funding
MECS: Materials for Energy Conversion and Storage
Gonzalez Herrero, L., Rupprechter, G., Diebold, U., Kunze-Liebhäuser, J., Freunberger, S., Kresse, G., Bonifazi, D. & Kotakoski, J.
1/10/23 → 30/09/28
Project: Research funding
DCAFM : Doctoral College Advanced Functional Materials
Dellago, C., Ayala, P., Arndt, M., Bismarck, A., Franchini, C., Gonzalez Herrero, L., Kantorovich, S., Kotakoski, J., Kresse, G., Likos, C., Pichler, T. & Rennhofer, C.
1/10/20 → 30/09/24
Project: Research funding
Molecular Dynamics Simulations in Molecular Motors
Wen, J. & Gonzalez Herrero, L.
1/09/19 → 9/10/21
Project: Research funding
C3: Watching a Catalyst Function
Gonzalez Herrero, L., Peneva, K., Dietzek, B., Streb, C., Graefe, S., Gross, A. & Rau, S.
12/10/18 → 11/09/23
Project: Research funding
LightDyNAmics: DNA as a training platform for photoactivated processes and light/soft matter interaction
1/04/18 → 1/04/22
Project: Research funding
Modulation spannungsaktivierter K+-kanäle durch Ru-Komplexe
Sánchez Murcia, P. A. & Gonzalez Herrero, L.
1/10/17 → 30/09/19
Project: Research funding
Photodynamik der lichtaktivierbaren Platin-Antikrebsmittel
Freitag, L. & Gonzalez Herrero, L.
1/10/16 → 31/01/21
Project: Research funding
Laserpuls-induzierte molekulare Bindungsbildungs-Reaktionen
1/04/16 → 31/03/20
Project: Research funding
Molecular Drug Targets
Hering, S., Ecker, G., Maulide, N., Weinzinger, A. & Gonzalez Herrero, L.
1/12/10 → 31/12/22
Project: Research funding
Department of Theoretical Chemistry
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