Influence of spin frustration on the stability and reactivity of triangular Fe(III) MOFs
Lechner, P. (Speaker), Sun, F. (Contributor), Ganguly, G. (Contributor), Sahre, M. (Contributor), Kresse, G. (Contributor), Dietschreit, J. (Contributor) & Gonzalez Herrero, L. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Influence of spin frustration on the stability and reactivity of triangular Fe(III) MOFs
Lechner, P. (Speaker), Sun, F. (Contributor), Ganguly, G. (Contributor), Sahre, M. (Contributor), Kresse, G. (Contributor), Dietschreit, J. (Contributor) & Gonzalez Herrero, L. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Spin Frustration: A Key to Stability and Reactivity in Triangular Fe(III) Metal–Organic Frameworks
Lechner, P. (Speaker), Ganguly, G. (Contributor), Sahre, M. (Contributor), Kresse, G. (Contributor), Dietschreit, J. (Contributor) & Gonzalez Herrero, L. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Photoswitches at the Crossroads
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Spin Frustration in Triangular Fe(III) MOFs: A Hidden Key to Reactivity
Lechner, P. (Speaker), Ganguly, G. (Contributor), Dietschreit, J. (Contributor) & Gonzalez Herrero, L. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Excited States at Work: Understanding and Steering Molecular Motion
Gonzalez Herrero, L. (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
In silico organic chemistry: From small to large molecular scales
Maryasin, B. (Speaker), Gonzalez Herrero, L. (Contributor) & Maulide, N. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Unravelling reaction pathways in photoswitchable molecules
Gonzalez Herrero, L. (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Photochemistry and the many ways molecules unwind
Gonzalez Herrero, L. (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Understanding the Excited States of the Iron(III) Complexes: Insights from Multiconfigurational Methods
Farkhutdinova, D. (Speaker), Bokareva, O. S. (Contributor), Mai, S. (Contributor) & Gonzalez Herrero, L. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Watching a Catalyst Function: Reaction Mechanisms in Multicomponent Light-Driven Catalysis
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Structure and Dynamics of Bio-inspired DNA-liposome Hybrid Light-harvesting Systems
Jacobi, R. W. (Invited speaker) & Gonzalez Herrero, L. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Excited-state Nonadiabatic Dynamics in Explicit Solvent using Machine learned Interatomic Potentials
Tiefenbacher, M. X. (Speaker), Bachmair, B. (Contributor), Chen, C. G. (Contributor), Westermayr, J. (Contributor), Marquetand, P. (Contributor), Dietschreit, J. (Contributor) & Gonzalez Herrero, L. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Modeling Excited-State Dynamics of Transition Metal Complexes using Vibronic Potentials
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Watching a catalyst function: integration of light-driven catalytic components in complex environments
Jacobi, R. W. (Invited speaker), Tippner, S. (Contributor), Zois, K. P. (Contributor) & Gonzalez Herrero, L. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Investigating the Photocatalytic Mechanism of Ammonia Production in MIL-101(Fe): A Quantum Chemistry Approach
Lechner, P. (Speaker), Dietschreit, J. (Contributor) & Gonzalez Herrero, L. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
SHARC 4: A Modular Interface Framework for Photoinduced Dynamics Workflows
Mausenberger, S. (Speaker), Mai, S. (Contributor) & Gonzalez Herrero, L. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Excited state dynamics using parameterized Hamiltonians
Gonzalez Herrero, L. (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
In-Silico Photochemistry
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Dynamics and control of photochemical reactions
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Photon potion: Ingredients of In-Silico Motion
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Disentangling spectroscopic signals with trajectory surface-hopping methods based on vibronic coupling methods
Gonzalez Herrero, L. (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
Gonzalez Herrero, L. (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Extending the Applicability of Photochemical Dynamics
Gonzalez Herrero, L. (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
Vörös, D. (Speaker), Proché, F. (Contributor), Mai, S. (Contributor) & Gonzalez Herrero, L. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Roadmap to enhanced path sampling for photoreactions
Bachmair, B. (Contributor), Mannouch, J. (Contributor), Mai, S. (Contributor), Dietschreit, J. (Contributor), Dellago, C. (Contributor) & Gonzalez Herrero, L. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Nonadiabatic Transition Path Sampling
Bachmair, B. (Contributor), Dietschreit, J. (Contributor), Gonzalez Herrero, L. (Contributor) & Dellago, C. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Rate Constants: When the problem is not with DFT
Gonzalez Herrero, L. (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Energy Transfers in DNA-liposome Light-harvesting Systems - Computational Insights
Jacobi, R. W. (Speaker) & Gonzalez Herrero, L. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Pushing nonadiabatic dynamics to longer time scales
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
In-Silico Photochemistry
Gonzalez Herrero, L. (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
Vörös, D. (Speaker), Proché, F. (Contributor), Mai, S. (Contributor) & Gonzalez Herrero, L. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
All you need is light (or not) and a computer
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Challenges underlying trajectory surface hopping dynamics
Gonzalez Herrero, L. (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Light-induced Dynamics of Transition Metal Complexes
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
How to compute UV optical properties in molecular systems
Gonzalez Herrero, L. (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Excited state modelling in photosensitizers for photocatalysis
Gonzalez Herrero, L. (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
Farkhutdinova, D. (Speaker) & Gonzalez Herrero, L. (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
Farkhutdinova, D. (Speaker), Mai, S. (Contributor) & Gonzalez Herrero, L. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
The role of intersystem crossing in the thermal isomerization of azophotoswitches
Gonzalez Herrero, L. (Speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
About lifetimes and related computational headaches
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Simulating excited state dynamics
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Theory in Catalight: C3 project
Pitesa, T. (Speaker) & Gonzalez Herrero, L. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Enhancing Organic Chemistry With Calculations: From Density Functional Theory to Machine Learning
Maryasin, B. (Speaker), Krivobokova, T. (Contributor), Gonzalez Herrero, L. (Contributor) & Maulide, N. (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
Cruz Meyrelles, R. J. (Speaker), Grant, P. (Contributor), Maulide, N. (Contributor), Gonzalez Herrero, L. (Contributor) & Maryasin, B. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Efficient Simulations of Photoinduced Dynamics using SHARC
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Calculating lifetimes in photoactive transition metal complexes
Gonzalez Herrero, L. (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Deactivation pathways in optically active transition metal complexes
Gonzalez Herrero, L. (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Disentangling mechanisms in chromophores from the ground to the excited state
Gonzalez Herrero, L. (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Why Is Energy Transfer Possible in Orthogonally Arranged Chromophores?
Jacobi, R. W. (Speaker) & Gonzalez Herrero, L. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Excited states and dynamics of coordination complexes
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
This is the way: Excited state simulations using SHARC
Gonzalez Herrero, L. (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
Kovács, N. (Speaker), Zobel, J. P. (Contributor) & Gonzalez Herrero, L. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Simulating Photochemistry: Challenges and Opportunities
Gonzalez Herrero, L. (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
Singer, N. K. (Speaker) & Gonzalez Herrero, L. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Mechanistic Elucidation of a Stereodivergent Olefination of Sulfur Ylides
Cruz Meyrelles, R. J. (Speaker), Grant, P. (Contributor), Merad, J. (Contributor), Stopka, T. (Contributor), Sabbatani, J. (Contributor), Preinfalk, A. (Contributor), Matyasovský, J. (Contributor), Maryasin, B. (Contributor), Maulide, N. (Contributor) & Gonzalez Herrero, L. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Simulating NH3 photodissociation trajectories including rare events using nonadiabatic forward flux sampling
Reiner, M. M. (Speaker), Bachmair, B. (Contributor), Tiefenbacher, M. X. (Contributor), Gonzalez Herrero, L. (Contributor), Dellago, C. (Contributor) & Marquetand, P. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Excited states and dynamics: in solution and beyond
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Synthesis of α-Amino Acid Derivatives by Hydrative Amination of Alkynes
Tinelli, R. (Speaker), Feng, M. (Contributor), Cruz Meyrelles, R. J. (Contributor), Gonzalez Herrero, L. (Contributor), Maryasin, B. (Contributor) & Maulide, N. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
The Magic of Rearrangements with Sulfoxides: In Silico Perspective
Maryasin, B. (Speaker), Kaldre, D. (Contributor), Feng, M. (Contributor), Mosiagin, I. (Contributor), Kaiser, D. (Contributor), Di Mauro, G. (Contributor), Shaaban, S. (Contributor), Gajsek, O. (Contributor), Galaverna, R. (Contributor), Klose, S. I. (Contributor), Ruider, S. (Contributor), Drescher, M. (Contributor), Kählig, H. (Contributor), Gonzalez Herrero, L. (Contributor), Eberlin, M. N. (Contributor) & Maulide, N. (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?
Vörös, D. (Invited speaker), Proché, F. (Contributor), Angeletti, A. (Contributor), Franchini, C. (Contributor), Mai, S. (Contributor) & Gonzalez Herrero, L. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Molecules and light: a computational perspective
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Pushing excited state dynamics beyond the femtosecond time scale
Gonzalez Herrero, L. (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Resolving excited state dynamics in solution
Gonzalez Herrero, L. (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Excited state dynamics using linear vibronic coupling models
Gonzalez Herrero, L. (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Computational Chemistry and Organic Synthesis: Let Us Build a Bridge
Maryasin, B. (Invited speaker), Gonzalez Herrero, L. (Contributor) & Maulide, N. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Computationally Driven Organic Chemistry: Advances and Limitations of Density Functional Theory
Maryasin, B. (Speaker), Gonzalez Herrero, L. (Contributor) & Maulide, N. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Direct Synthesis of α-Amino Acid Derivatives via Hydrative Amination of Alkynes
Tinelli, R. (Speaker), Feng, M. (Contributor), Cruz Meyrelles, R. J. (Contributor), Gonzalez Herrero, L. (Contributor), Maryasin, B. (Contributor) & Maulide, N. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
In Silico Organosulfur Chemistry
Maryasin, B. (Speaker), Kaldre, D. (Contributor), Kaiser, D. (Contributor), Di Mauro, G. (Contributor), Shaaban, S. (Contributor), Gajsek, O. (Contributor), Galaverna, R. (Contributor), Klose, S. I. (Contributor), Ruider, S. (Contributor), Drescher, M. (Contributor), Kählig, H. (Contributor), Gonzalez Herrero, L. (Contributor), Eberlin, M. N. (Contributor), Jurberg, I. D. (Contributor) & Maulide, N. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Pushing the limits of excited state dynamics
Gonzalez Herrero, L. (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
A theoretical journey from DNA building blocks to bioreceptors
Gonzalez Herrero, L. (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Excited states and dynamics: are we there yet?
Gonzalez Herrero, L. (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Adsorption of 4-(N,N-Dimethylamino)-4′- nitrostilbene on amorphous silica glass surface
Vörös, D. (Speaker), Angeletti, A. (Contributor), Franchini, C. (Contributor), Mai, S. (Contributor) & Gonzalez Herrero, L. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
A new method to sample rare events in electronic excited states
Bachmair, B. (Speaker), Reiner, M. M. (Contributor), Tiefenbacher, M. X. (Contributor), Mai, S. (Contributor), Gonzalez Herrero, L. (Contributor), Dellago, C. (Contributor) & Marquetand, P. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Computational investigation of Förster Resonance Energy Transfer in hierarchically structured media
Jacobi, R. W. (Speaker) & Gonzalez Herrero, L. (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.
Hernández Castillo, D. (Speaker) & Gonzalez Herrero, L. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Methodological Development for Non-Adiabatic Dynamics in Multi-Chromophoric Systems
Polonius, S. (Speaker), Gonzalez Herrero, L. (Contributor) & Mai, S. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Disentangling excited states and nonadiabatic dynamics in biomolecular environments
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
In silico nonadiabatic ultrafast dynamics in transition metal complexes
Gonzalez Herrero, L. (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
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Molecular excited state dynamics. Are we there yet?
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
QBtopIC 6: Excited state dynamics of transition metal complexes
Gonzalez Herrero, L. (Invited speaker), Kühn, O. (Contributor) & Zobel, J. P. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
All you need is light: efficient calculation of excited state dynamics
Gonzalez Herrero, L. (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
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Simulation in der Chemie
Gonzalez Herrero, L. (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
Singer, N. K. (Speaker), Belleza, O. J. (Speaker), Gonzalez Herrero, L. (Contributor) & Sitte, H. H. (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
Heindl, M. (Speaker) & Gonzalez Herrero, L. (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
Schwiedrzik, L. (Speaker) & Gonzalez Herrero, L. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Förster Resonance Energy Transfer between Chromophores Embedded into Lipid Membrane
Jacobi, R. W. (Speaker), Hernández Castillo, D. (Contributor), Bösking, J. (Contributor), Sinambela, N. (Contributor), Pannwitz, A. (Contributor) & Gonzalez Herrero, L. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Temperatur Dependent Emission Lifetime of Ru(II) Complexes with Bi-Pyridine Ligands
Hernández Castillo, D. (Speaker), Schmid, M. (Contributor), Nau, R. (Contributor), Rau, S. (Contributor), Tschierlei, S. (Contributor) & Gonzalez Herrero, L. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Field-Induced Surface Hopping: Validation and Control
Heindl, M. (Invited speaker) & Gonzalez Herrero, L. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Electronic structure methods, developing molecular reaction dynamical methods
Gonzalez Herrero, L. (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
A Catalyst-free, HFIP-mediated AZA-Morita-Baylis-Hillman Reaction
Lemmerer, M. (Speaker), Riomet, M. (Contributor), Cruz Meyrelles, R. J. (Contributor), Maryasin, B. (Contributor), Gonzalez Herrero, L. (Contributor) & Maulide, N. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Modeling ultrafast dynamics in transition metal complexes
Gonzalez Herrero, L. (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
Singer, N. K. (Speaker), Sánchez Murcia, P. A. (Contributor), Ernst, M. (Contributor) & Gonzalez Herrero, L. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Going bananas! Spectroscopic changes from solution to biological environments
Gonzalez Herrero, L. (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Research talk: "Ultrafast dynamics in light-harvesting complexes and more"
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Tutorial talk: "Introduction to light-driven chemistry and excited state dynamics"
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
A Unified Approach for the alpha-Functionalization of Amides
Goncalves, C. (Speaker), Lemmerer, M. (Contributor), Teskey, C. J. (Contributor), Adler, P. (Contributor), Kaiser, D. (Contributor), Maryasin, B. (Contributor), Gonzalez Herrero, L. (Contributor) & Maulide, N. (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
Cruz Meyrelles, R. J. (Speaker), Chuang, H. (Contributor), Schupp, M. (Contributor), Maryasin, B. (Contributor), Gonzalez Herrero, L. (Contributor) & Maulide, N. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Light and shadows on the quantum simulation of molecular electronic excited states
Gonzalez Herrero, L. (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Molecules and Light: Challenges for Theory
Gonzalez Herrero, L. (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Shining light on transition metal complexes: A dynamical view
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
In silico molecular photochemistry
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Nonadiabatic Dynamics Simulations of a Light-Driven Molecular Motor in Solution
Wen, J. (Speaker), Mai, S. (Contributor) & Gonzalez Herrero, L. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Under Catalysis: Mechanisms, Excited States and Dynamics
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Computations of excited state molecular dynamics
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Watching a Catalyst Function: Theoretical Insights on Water Oxidation
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Molecules and Light: Insights from Theory
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Molecular modelling of photopharmacological properties
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Computational QM methods: strengths, weaknesses, and key differences
Gonzalez Herrero, L. (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
Gonzalez Herrero, L. (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Do you SHARC? Exploring photochemistry with ab initio molecular dynamics
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Introduction to Quantum Dynamics and Applications in Photochemistry
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
How to run extensive excited state dynamics and survive it
Gonzalez Herrero, L. (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
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Computational molecular photochemistry. Are we there yet?
Gonzalez Herrero, L. (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
Westermayr, J. (Speaker), Faber, F. A. (Contributor), Christensen, A. S. (Contributor), Menger, M. (Contributor), Mai, S. (Contributor), Gonzalez Herrero, L. (Contributor), von Lilienfeld, A. (Contributor) & Marquetand, P. (Speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Light it up - Computer simulations of light-induced processes
Gonzalez Herrero, L. (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
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Surface hopping excited state dynamics using a linear vibronic coupling method
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Excited state dynamics simulations using SHARC
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Challenges to simulate nonadiabatic dynamics in realistic systems
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Simulation of molecular photochemistry
Gonzalez Herrero, L. (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
Cardenas, G. A. (Speaker), Schwiedrzik, L. (Contributor), Gonzalez, L. (Contributor) & Marquetand, P. (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
Avagliano, D. (Speaker), Sánchez Murcia, P. A. (Contributor) & Gonzalez, L. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Excited states and ultrafast chemical dynamics on the computer
Gonzalez, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Excited states and ultrafast chemical dynamics on the computer
Gonzalez, L. (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?
Gonzalez, L. (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Non-adiabatic dynamics: The good, the SHARC and the ugly?
Gonzalez, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Challenges in non-adiabatic dynamics
Gonzalez, L. (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Bridging scales to design functional molecules
Gonzalez, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Machine learning for excited-state molecular dynamics
Westermayr, J. (Speaker), Gastegger, M. (Contributor), Menger, M. (Contributor), Mai, S. (Contributor), Gonzalez, L. (Contributor) & Marquetand, P. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Excited state dynamics in solution
Gonzalez, L. (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Light and darkness in theoretical chemistry. My ongoing journey
Gonzalez, L. (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Excited State Dynamics of Transition Metal Complexes using SHARC
Gonzalez, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Simulations of a liposomal assisted delivery of the Temoporfin photosensitizer
De Vetta, M. (Speaker), Baig, O. (Contributor), Gonzalez, L. (Contributor) & Nogueira Perez, J. J. (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
Westermayr, J. (Speaker), Gonzalez, L. (Contributor) & Marquetand, P. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Excited state dynamics of transition metal complexes
Gonzalez, L. (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Excited state dynamics of transition metal complexes
Gonzalez, L. (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Molecular dynamics
Gonzalez, L. (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
Sánchez Murcia, P. A. (Speaker), Nogueira Perez, J. J. (Contributor), Plasser, F. (Contributor) & Gonzalez, L. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
The SHARC approach for non-adiabatic dynamics
Gonzalez, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Unusual Mechanisms in Claisen Rearrangements
Maryasin, B. (Speaker), Kaldre, D. (Contributor), Kaiser, D. (Contributor), Gajsek, O. (Contributor), Galaverna, R. (Contributor), Ruider, S. (Contributor), Drescher, M. (Contributor), Kaehlig, H. (Contributor), Eberlin, M. N. (Contributor), Jurberg, I. D. (Contributor), Gonzalez, L. (Contributor) & Maulide, N. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Computational models to improve photosensitizers for photodynamical therapy
De Vetta, M. (Speaker), Corral, I. (Contributor), Steen, D. (Contributor), Wiehe, A. (Contributor) & Gonzalez, L. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
SHARC Photodynamics of the trans-[RuCl(NO)Py4]2+
Talotta, F. (Speaker), Boggio-Pasqua, M. (Contributor) & Gonzalez, L. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Surface Hopping Dynamics within an Exciton Model – An electrostatic embedding scheme
Menger, M. (Speaker), Plasser, F. (Contributor), Mennucci, B. (Contributor) & Gonzalez, L. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Excited states and dynamics in transition metal complexes
Gonzalez, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Surface Hopping Dynamics within an Excitonic Picture
Menger, M. (Speaker), Plasser, F. (Contributor), Mennucci, B. (Contributor) & Gonzalez, L. (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
Gonzalez, L. (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Molecular photochemistry
Gonzalez, L. (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Molecules and Light from the Theoretical Side
Gonzalez, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Dancing with SHARCs, a theoretical view of molecular excited state dynamics
Gonzalez, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
The SHARC approach to intersystem crossing
Gonzalez, L. (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
Gonzalez, L. (Speaker), Mai, S. (Contributor), Atkins, A. (Contributor) & Plasser, F. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Challenges for excited states and dynamics in the presence of environment
Gonzalez, L. (Speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
EXTRA-SHARC (Excited State Dynamics of Transition Metal Complexes using SHARC)
Gonzalez, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Methods for exciting transition metal complexes
Gonzalez, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Modeling photochemistry in the presence of complex environments
Gonzalez, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Quantum and classical modeling: Challenges and opportunities for drug design
Gonzalez, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
The SHARC approach to simulate excited-state dynamics
Gonzalez, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
My name is bond…hydrogen bond
Gonzalez, L. (Speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Dancing with SHARCs: A dynamical view of photochemistry
Gonzalez, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Photostability and Photodamage in DNA Building Blocks
Gonzalez, L. (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
Gonzalez, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Photodynamics in DNA building blocks
Gonzalez, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
News from DNA under the Sun: a Theoretician’s View
Gonzalez, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Photochemistry from first principles. Are we there yet?
Gonzalez, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Public
Light triggered dynamics in DNA building blocks
Gonzalez, L. (Speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Excited states and dynamics of biosystems. A challenge for theory
Gonzalez, L. (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
Atkins, A. (Speaker), Mai, S. (Contributor), Pabst, M. (Contributor), Köhn, A. (Contributor), Plasser, F. (Contributor) & Gonzalez, L. (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Environmental effects on the photophysics of methylene blue
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Dancing with SHARCs: A dynamical insight in photochemistry
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Molecular nonadiabatic dynamics including spin transitions
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Nonadiabatic dynamics including intersystem crossing
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Basic concepts in photochemistry
Gonzalez Herrero, L. (Speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Solving the electronic TISE. Methods overview for excited states
Gonzalez Herrero, L. (Speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Challenges to describe intersystem crossing dynamics
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Dancing with "SHARC"s: Dynamical insights into light-induced photochemistry
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Predicting charge transfer properties in transition metal complexes. Challenges from theory
Gonzalez Herrero, L. (Speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Ultrafast excited state dynamics including intersystem crossing. Challenges and case studies
Gonzalez Herrero, L. (Speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Ciencia migrante - Migrierende Wissenschaft
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
All you need is light: Photochemistry from first principles
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Direct non-adiabatic excited states dynamics including both internal conversion and intersystem crossing
Gonzalez Herrero, L. (Speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Watching molecules dancing
Gonzalez Herrero, L. (Speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Modelling excited states and their dynamics
Gonzalez Herrero, L. (Keynote speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Light and Enlightenment: A theoretical chemists pathway
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Excited States for Complex Systems: Phase-Space Sampling and Environment
Gonzalez Herrero, L. (Speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Shining light on transition metal complexes - Challenges for theory
Gonzalez Herrero, L. (Speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Chemical implications of spin
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Revolving around Spin: from Nuclear Spin Isomers to Intersystem Crossing Dynamics
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
From photostability to photodamage in DNA: insights from molecular dynamics
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Shinning light on transition metal complexes: theory and applications
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Molecules and Light. A theoretical insight
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Ultrafast Intersystem Crossing Dynamics
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Describing intersystem crossing dynamics
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Intersystem crossing in photochemistry
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Molecules and light: a dynamical insight
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Ab initio molecular dynamics studies of intersystem crossing
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Ab initio molocular dynamics studies of intersystem crossing
Gonzalez Herrero, L. (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
G-quadruplex and i-motif systems with SHARC
Pires Valverde, D. (Project Lead) & Gonzalez Herrero, L. (Co-Lead)
Project: Research funding
Understanding Photodecarboxylation dynamics of Anti-INflamatory drugs (MC UnPAIN)
Gonzalez Herrero, L. (Project Lead) & Lucia Tamudo, J. (Co-Lead)
1/10/25 → 30/09/28
Project: Research funding
ÖAW Doc-Stipendium für Richard Wilhelm Jacobi zum Thema "Structure and dynamics of biomimetic DNA-liposome-based light-harvesting complexes, (24 Monate)
Gonzalez Herrero, L. (Project Lead) & Jacobi, R. W. (Co-Lead)
1/09/24 → 31/08/26
Project: Research funding
Excited-State Dynamics of Molecular Solar Thermal Fuels
Gonzalez Herrero, L. (Project Lead) & Ganguly, G. (Co-Lead)
1/10/23 → 30/09/26
Project: Research funding
MECS: Materials for Energy Conversion and Storage
Gonzalez Herrero, L. (Project Lead), Rupprechter, G. (Project Coordinator), Diebold, U. (Co-Lead), Kunze-Liebhäuser, J. (Co-Lead), Freunberger, S. (Co-Lead), Kresse, G. (Co-Lead), Bonifazi, D. (Co-Lead) & Kotakoski, J. (Co-Lead)
1/10/23 → 30/09/28
Project: Research funding
DCAFM : Doctoral College Advanced Functional Materials
Dellago, C. (Project Lead), Ayala, P. (Co-Lead), Arndt, M. (Co-Lead), Bismarck, A. (Co-Lead), Franchini, C. (Co-Lead), Gonzalez Herrero, L. (Co-Lead), Kantorovich, S. (Co-Lead), Kotakoski, J. (Co-Lead), Kresse, G. (Co-Lead), Likos, C. (Co-Lead), Pichler, T. (Co-Lead) & Rennhofer, C. (Admin)
1/10/20 → 30/09/25
Project: Research funding
Molecular Dynamics Simulations in Molecular Motors
Wen, J. (Project Lead) & Gonzalez Herrero, L. (Co-Lead)
1/09/19 → 9/10/21
Project: Research funding
C3: Watching a Catalyst Function
Gonzalez Herrero, L. (Project Lead), Peneva, K. (Co-Lead), Dietzek, B. (Co-Lead), Streb, C. (Co-Lead), Graefe, S. (Co-Lead), Gross, A. (Co-Lead) & Rau, S. (Co-Lead)
12/10/18 → 11/09/23
Project: Research funding
LightDyNAmics: DNA as a training platform for photoactivated processes and light/soft matter interaction
Gonzalez Herrero, L. (Project Lead)
1/04/18 → 1/04/22
Project: Research funding
Modulation spannungsaktivierter K+-kanäle durch Ru-Komplexe
Sánchez Murcia, P. A. (Project Lead) & Gonzalez Herrero, L. (Co-Lead)
1/10/17 → 30/09/19
Project: Research funding
Photodynamik der lichtaktivierbaren Platin-Antikrebsmittel
Freitag, L. (Project Lead) & Gonzalez Herrero, L. (Co-Lead)
1/10/16 → 31/01/21
Project: Research funding
Laserpuls-induzierte molekulare Bindungsbildungs-Reaktionen
Gonzalez Herrero, L. (Co-Lead)
1/04/16 → 31/03/20
Project: Research funding
Angeregte Zustände und Dynamik
Gonzalez Herrero, L. (Project Lead)
17/12/15 → 16/12/18
Project: Research funding
Ultrakurzzeitdynamik-DNS/RNS
Gonzalez Herrero, L. (Project Lead)
14/05/13 → 13/05/16
Project: Research funding
Molecular Drug Targets
Hering, S. (Project Lead), Ecker, G. (Co-Lead), Maulide, N. (Co-Lead), Weinzinger, A. (Co-Lead) & Gonzalez Herrero, L. (Co-Lead)
1/12/10 → 31/12/22
Project: Research funding
Department of Theoretical Chemistry
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Währinger Straße 17
1090 Wien
Room: 412
T: +43-1-4277-52750