Publications
Peer-reviewed papers, book chapters, invited talks and posters.
Papers 99
Molecular Attoscope: Pulse Shape Spectroscopy of Electronic Coherence
arXiv:2605.03298 (2026).preprint
Machine learning spectroscopy to advance computation and analysis
Chem. Sci., 16, 21660–21676 (2025).
Excited-state nonadiabatic dynamics in explicit solvent using machine learned interatomic potentials
Digital Discovery, 4, 1478-1491 (2025).
Correction to “Solvatochromic Effects on the Absorption Spectrum of 2-Thiocytosine”
J. Phys. Chem. B, 128, 12668 (2024).
SpaiNN: equivariant message passing for excited-state nonadiabatic molecular dynamics
Chem. Sci., 15, 15880–15890 (2024).
Long Lived Electronic Coherences in Molecular Wave Packets Probed with Pulse Shape Spectroscopy
Phys. Rev. A, 110, 033118 (2024). arXiv:2311.10598 [quant-ph]
Transferability of atomic energies from alchemical decomposition
J. Chem. Phys., 160, 054106 (2024). arXiv:2311.04784 [physics.chem-ph]
CASNet: Learning Complete Active Space Orbitals using Message Passing Neural Networks
ChemRxiv DOI: 10.26434/chemrxiv-2023-lwj87
Long-Lived Electronic Coherences in Molecules
Phys. Rev. Lett., 131, 263202 (2023).
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
J. Chem. Theory Comput., 19, 6933–6991 (2023). ChemRxiv DOI:10.26434/chemrxiv-2023-b7f0j-v2
Nonadiabatic Forward Flux Sampling for Excited-State Rare Events
J. Chem. Theory Comput., 19, 1657–1671 (2023). arXiv:2208.00686 [physics.chem-ph]
Recent progress in electro-and photocatalyst discovery with machine learning
Chem. Rev., 122, 15996–15997 (2022).
Pharmaceutics, 14, 2466 (2022).
Inorg. Chem., 61, 13944-13955 (2022).
Adv. Neural Inf. Process. Syst. (NeurIPS), 35, accepted (2022). arXiv:2205.09438 [cs.LG]
BuRNN: A Buffer Region Neural Network Approach for QM/MM Simulations of Complex Systems
J. Phys. Chem. Lett., 13, 3812–3818 (2022). arXiv:2112.11395 [physics.chem-ph]
Deep learning study of tyrosine reveals that roaming can lead to photodamage
Nat. Chem., 14, 914-919 (2022). arXiv:2108.04373 [physics.chem-ph]
Nat. Comput. Sci., 2, 331-341 (2022). arXiv:2105.08351 [physics.comp-ph]
Ultrafast Photochemistry of a Molybdenum Carbonyl-Nitrosyl Complex with a Triazacyclononane Coligand
Phys. Chem. Chem. Phys., 23, 24187-24199 (2021). ChemRxiv DOI:10.33774/chemrxiv-2021-xptgq
Oxidation vs. ligand exchange in a molecular manganese vanadium oxide water oxidation catalyst
Chem. Sci., 12, 12918-12927 (2021). ChemRxiv DOI:10.33774/chemrxiv-2021-7w62s
Photo-Initiated Cobalt Catalyzed Radical Olefin Hydrogenation
Chem. Eur. J., 27, 16978-1698 (2021).
Inorg. Chem., 60, 9805-9819 (2021).
Catalysts, 11, 493 (2021).
Phys. Rev. A, 103, 023108 (2021).
Machine learning for electronically excited states of molecules
Chem. Rev., 121, 9873-9926 (2021). arXiv:2007.05320 [physics.chem-ph]
Adiabatic Elimination in Strong Field Light Matter Coupling
Phys. Rev. A, 102, 063117 (2020).
J. Chem. Phys., 153, 184304 (2020).
J. Chem. Phys., 153, 154112 (2020). arXiv:2007.07684 [physics.chem-ph]
Coherent control of internal conversion in strong field molecular ionization
Phys. Rev. Lett., 125, 053202 (2020).
Perspective: Machine learning and excited-state molecular dynamics
Mach. Learn.: Sci. Technol., 1, 043001 (2020). arXiv:2005.14139 [physics.chem-ph]
Combining SchNet and SHARC: The SchNarc machine learning approach for excited-state dynamics
J. Phys. Chem. Lett., 11, 3828-3834 (2020). arXiv:2002.07264 [physics.chem-ph]
Mach. Learn.: Sci. Technol., 1, 025009 (2020). arXiv:1912.08484 [physics.chem-ph]
Phys. Rev. X, 10, 021016 (2020).
OpenMolcas: From Source Code to Insight
J. Chem. Theory Comput., 15, 5925-5964 (2019). ChemRxiv DOI:10.26434/chemrxiv.8234021
Machine learning enables long time scale molecular photodynamics simulations
Chem. Sci., 10, 8100-8107 (2019). arXiv:1811.09112 [physics.chem-ph]
J. Chem. Phys., 150, 174201 (2019). arXiv
Exploring Density Functional Subspaces with Genetic Algorithms
Monatsh. Chem., 150, 173-182 (2019).
Molecules, 23, 2836 (2018).
Strong field vs weak field ionization pump-probe spectroscopy
Phys. Rev. A, 98, 053416 (2018).
Nonadiabatic Dynamics: The SHARC Approach
WIREs Comput. Mol. Sci., 8, e1370 (2018).
Machine Learning for Organic Synthesis: Robots Replacing Chemists?
Angew. Chem. Int. Ed., 57, 6978-6980 (2018). (German edition: Angew. Chem.)
wACSF – Weighted Atom-Centered Symmetry Functions as Descriptors in Machine Learning Potentials
J. Chem. Phys., 148, 241709 (2018). arXiv:1712.05861 [physics.chem-ph]
Stepwise Photosensitized Thymine Dimerization Mediated by an Exciton Intermediate
Monatsh. Chem., 149, 1-9 (2018).
Machine Learning Molecular Dynamics for the Simulation of Infrared Spectra
Chem. Sci., 8, 6924-6935 (2017). Supporting information arXiv:1705.05907 [physics.chem-ph]
Time-resolved measurement of internal conversion dynamics in strong-field molecular ionization
Phys. Rev. A, 96, 021401(R) (2017).
Ionic dynamics underlying strong-field dissociative molecular ionization
Phys. Rev. A, 96, 023404 (2017). arXiv:1705.05907 [physics.chem-ph] -->
Phys. Chem. Chem. Phys., 19, 19756-19766 (2017). Supporting information
Solvatochromic Effects on the Absorption Spectrum of 2-Thiocytosine
J. Phys. Chem. B, 121, 5187-5196 (2017). Supporting information
Ab Initio Molecular Dynamics Relaxation and Intersystem Crossing Mechanisms of 5-Azacytosine
Phys. Chem. Chem. Phys., 19, 5888-5894 (2017). Supporting information
Molecular oxygen observed by direct photoproduction from carbon dioxide
Phys. Rev. A, 95, 011404R (2017). arXiv:1604.07582 [physics.chem-ph]
Challenges in Simulating Light-Induced Processes in DNA
Molecules, 22, 49 (2017).
The DNA Nucleobase Thymine in Motion - Intersystem Crossing Simulated with Surface Hopping
Chem. Phys., 482, 9-15 (2017). Supporting information arXiv:1610.04436 [physics.chem-ph]
Revealing deactivation pathways hidden in time-resolved photoelectron spectra
Sci. Rep., 6, 35522 (2016).
Cyclobutane Thymine Photodimerization Mechanism Revealed by Nonadiabatic Molecular Dynamics
J. Am. Chem. Soc., 138, 15911-15916 (2016). Supporting information
The Origin of Efficient Triplet State Population in Sulfur-Substituted Nucleobases
Nat. Commun., 7, 13077 (2016). Supporting information
Intersystem Crossing Pathways in the Noncanonical Nucleobase 2-Thiouracil: A Time-Dependent Picture
J. Phys. Chem. Lett., 7, 1978-1983 (2016). Supporting information
J. Chem. Phys., 144, 194110 (2016). Supporting information
Phys. Chem. Chem. Phys., 18, 20168-20176 (2016). Supporting information
Phys. Rev. A, 93, 051401(R) (2016). arXiv:1611.09395 [physics.chem-ph]
J. Chem. Phys., 144, 101102 (2016).
Efficient and Flexible Computation of Many-Electron Wavefunction Overlaps
J. Chem. Theory Comput., 12, 1207-1219 (2016).
Strong Field Molecular Ionization in the Impulsive Limit: Freezing Vibrations with Short Pulses
Phys. Rev. Lett., 116, 063002 (2016). Supporting information arXiv:1611.09142 [physics.chem-ph]
Photoelectron Spectra of 2-Thiouracil, 4-Thiouracil and 2,4-Dithiouracil
J. Chem. Phys., 144, 074303 (2016). Supporting information arXiv:1512.02905 [physics.chem-ph]
Additive polarizabilities in ionic liquids
Phys. Chem. Chem. Phys., 18, 1665-1670 (2016). Supporting information
A Static Picture of the Relaxation and Intersystem Crossing Mechanisms of Photoexcited 2-Thiouracil
J. Phys. Chem. A, 119, 9524-9533 (2015). Supporting information
High-dimensional Neural Networks for Organic Reactions and an Improved Training Algorithm
J. Chem. Theory Comput., 11, 2187-2198 (2015).
J. Am. Chem. Soc., 137, 4368-4381 (2015). Supporting information
A General Method to Describe Intersystem Crossing in Trajectory Surface Hopping
Int. J. Quant. Chem., 115, 1215-1231 (2015).
Phys. Chem. Chem. Phys., 17, 7648-7658 (2015).
Ultrafast Intersystem Crossing Dynamics in Uracil Unravelled by Ab Initio Molecular Dynamics
Phys. Chem. Chem. Phys., 16, 24423-24436 (2014).
J. Chem. Phys., 141, 074105 (2014).
J. Chem. Phys., 140, 204302 (2014). arXiv:1302.1438 [physics.chem-ph]
J. Raman Spectrosc., 44, 1497 - 1505 (2013).
A singlet and triplet excited-state dynamics study of the keto and enol tautomers of cytosine
ChemPhysChem, 14, 2920 - 2931 (2013).
J. Chem. Phys., 138, 044101 (2013).
Femtosecond Intersystem Crossing in the DNA Nucleobase Cytosine
J. Phys. Chem. Lett., 3, 3090-3095 (2012). Supporting information
Control of nuclear dynamics with strong ultrashort laser pulses
J. Phys. Chem. A, 116, 11434–11440 (2012).
Nonadiabatic ab initio molecular dynamics including spin-orbit coupling and laser fields
J. Phys. Chem. A, 116, 2800-2807 (2012).
Stark Control of a Chiral Fluoroethylene Derivative
J. Phys. Chem. A, 116, 2743-2749 (2012).
Pulse Shape Dependent Strong Field Ionization Viewed with Velocity Map Imaging
Phys. Rev. A, 84, 053422 (2011).
Nonadiabatic ab initio molecular dynamics including spin-orbit coupling and laser fields
Faraday Discuss., 153, 261-273 (2011).
J. Chem. Theory Comput., 7, 1253 - 1258 (2011).
J. Phys. B: At. Mol. Opt. Phys., 42, 195402/1 - 8 (2009).
Molecular dump processes induced by chirped laser pulses
J. Chem. Phys., 129, 074303/1 - 11 (2008).
J. Phys. B: At. Mol. Opt. Phys., 41, 074026/1 - 7 (2008).
Properties of wave packets deduced from quantum control fitness landscapes
Europhys. Lett., 80, 53001/1 - 5 (2007).
Local control theory applied to molecular photoassociation
J. Chem. Phys., 127, 084115/1 - 6 (2007).
Photoluminescence and conductivity of self-assembled π-π stacks of perylene bisimide dyes
Chem. Eur. J., 13, 436 - 449 (2007).
Application of a reflection principle to spectroscopic transitions in molecular dimersc
Chem. Phys. Lett., 433, 199 - 203 (2006).
On the geometry dependence of molecular dimer spectra with an application to aggregates of perylene bisimide Chem. Phys., 328, 354 - 362 (2006).
Complete local control of molecular excited states photodissociation
Chem. Phys. Lett., 426, 263 - 267 (2006).
Classical aspects emerging from local control of energy and particle transfer in molecules
J. Photochem. Photobiol. A: Chem., 180, 271 - 276 (2006). Special Issue: "Coherent Control of Photochemical and Photobiological Processes"
Local control of the quantum dynamics in multiple potential wells
J. Chem. Phys., 124, 054325/1 - 7 (2006).
Local control of molecular fragmentation: The role of orientation
J. Chem. Phys., 123, 204320/1 - 7 (2005).
Predissociation and dissociation dynamics in quantum control fields
Chem. Phys. Lett., 407, 471 - 476 (2005).
Femtosecond pulse induced predissociation dynamics in static electric fields
Phys. Chem. Chem. Phys., 7, 469 - 474 (2005).
J. Chem. Phys., 120, 5871 - 5874 (2004).
Quantum control fields from instantaneous dynamics
Chem. Phys. Lett., 398, 180 - 185 (2004).
Combined electronic and nuclear dynamics in a simple model system
J. Chem. Phys., 119, 672 - 679 (2003).
Book chapters 16
Photodynamics With Neural Networks and Kernel Ridge Regression
Comprehensive Computational Chemistry, 4, 413-426 (2023).
Learning excited-state properties
in: Quantum Chemistry in the Age of Machine Learning (2023).
Trendbericht Theoretische Chemie 2022: Maschinelles Lernen für elektronisch angeregte Zustände
Nachr. Chem., 70, 56-58 (2022).
Recent advances in machine learning for electronic excited state molecular dynamics simulations
in: SPR - Chemical Modelling, (Ed.: H. Bahmann, J. C. Tremblay) Royal Society of Chemistry (2022).
Machine Learning for Nonadiabatic Molecular Dynamics
in: Machine Learning in Chemistry: The Impact of Artificial Intelligence, (Ed.: H. Cartwright) Royal Society of Chemistry (2020).
Surface hopping molecular dynamics
in: Quantum Chemistry and Dynamics of Excited States: Methods and Applications, (Eds.: L. González, R. Lindh) Wiley (2019).
On maximal multiplicities for Hamiltonians with separable variables
arXiv:1908.02752 [math.CO] (2019).
Photoinduced ultrafast dynamics and control of chemical reactions: From quantum to classical dynamics
Bunsen Magazin 1, 13 - 23 (2012). arXiv:2003.14320 [physics.chem-ph] (2019).
Molecular dynamics with neural-network potentials
in: Machine Learning for Quantum Simulations of Molecules and Materials, (Eds.: K.T. Schütt, S. Chmiela, A. von Lilienfeld, A. Tkatchenko, K. Tsuda, K.-R. Müller) Springer (2018). arXiv:1812.07676 [physics.chem-ph] (2018).
General trajectory surface hopping method for ultrafast nonadiabatic dynamics
in: Chemistry and Molecular Physics on the Attosecond Timescale: Theoretical Approaches, (Eds.: F. Lépine, M. J. J. Vrakking) Theoretical and Computational Chemistry Series, Royal Society of Chemistry (2018).
Molecules and Light
Habilitation Thesis University of Vienna (2017).
Excitation of Nucleobases from a Computational Perspective II: Dynamics
in: Topics in Current Chemistry, Photoinduced Phenomena in Nucleic Acids, (Eds.: M. Barbatti, A. C. Borin, S. Ullrich) Springer, Heidelberg (2014).
Vibrational and Electronic Wavepackets Driven by Strong Field Multiphoton Ionization
in: Advances in Multiphoton Processes and Spectroscopy, Vol. 21, (Ed.: Y. Fujimura) World Scientific, Singapore, pp. 1-54 (2014).
Ultrafast laser-induced processes described by ab initio molecular dynamics
in: Ultrafast Phenomena in Molecular Sciences, (Eds.: Rebeca de Nalda, Luis Bañares) Springer, Heidelberg, Springer Series in Chem. Phys., 107, 145-170 (2014).
Vectorial properties and laser control of molecular dynamics
PhD thesis University of Würzburg (2007).
Instantaneous dynamics and quantum control: principles and applications
in: B. Lasorne and G. A. Worth (eds.), Coherent Control of Molecules, 2006, CCP6, Daresbury.
Talks 71
Excited-state molecular dynamics based on machine learning
ETH Zurich PC-Kolloquium, Zurich, Switzerland, 04/10/2022
Machine learning for excited-state molecular dynamics
ISTA seminar (invited by B. Cheng), Klosterneuburg, Austria, 27/09/2022
Machine learning and beyond – from ground-state wave functions to excited-state dynamics
Symposium on Theoretical Chemistry 2022, Heidelberg, Germany, 18-22/09/2022
ML molecular dynamics: excited states
CECAM school: Machine Learning and Quantum Computing for Quantum Molecular Dynamics, Paris, France, 05-09/09/2022
Machine learning potentials II: Kernel-based methods
Machine Learning for Materials Hard and Soft, Vienna, Austria, 11-22/07/2022
Machine learning potentials I: Neural networks
Machine Learning for Materials Hard and Soft, Vienna, Austria, 11-22/07/2022
Machine learning for excited-state molecular dynamics
(online event) International Conference on Theoretical and High Performance Computational Chemistry 2022, Beijing, China, 12-13/07/2022
Machine learning for excited-state molecular dynamics
Beilstein Bozen Symposium 2022 "Simulation and AI in the Future of Science", Rüdesheim, Germany, 17-19/05/2022
Machine learning and rare-event sampling for excited states
University of Basel, Department of Chemistry, Basel, Switzerland, 13/04/2022
Machine learning and rare-event sampling for excited states
(online event), Anatole von Lilienfeld's group seminar, 07/04/2022
Machine learning for nonadiabatic excited-state molecular dynamics
(online event), Pacifichem Symposium "Supercharging Computational Chemistry with AI", Honolulu, Hawaii, USA, 16-21/12/2021
Making molecular movies more reliable
(online event), Pacifichem Symposium "Electronic and Nuclear Structure Theory: Quantum Dynamics for Electronic Ground and Excited States", Honolulu, Hawaii, USA, 16-21/12/2021
Excited-state machine learning molecular dynamics
Doctoral School of Chemistry Panel A Retreat 2021, Seitenstetten, Austria, 17-19/11/2021
Nonadiabatic machine learning molecular dynamics
(hybrid event), CECAM workshop "Challenges in reaction dynamics of gas-surface interactions and methodological advances in dissipative and non-adiabatic processes", Toulouse, France, 27-30/09/2021
Excited-state molecular dynamics with machine learning potentials
(hybrid event), 13th Annual Retreat of the Heidelberg Graduate School of Mathematical and Computational Methods for the Sciences, Heidelberg, Germany, 20-21/09/2021
Machine learning, molecules and light
(hybrid event), ETHZ/EPFL Summer School 2021 Big Data and Machine Learning in Chemistry, Lausanne, Switzerland, 07-09/06/2021
Electronic excited state machine learning
(online event), Helmholtz-Center Berlin for Materials and Energy and Free University Berlin (invited by A. Bande), Berlin, Germany, 17/05/2021
Excited-state machine learning molecular dynamics
(online event), CNLS workshop "Machine Learning in Chemical and Materials Sciences", Los Alamos, USA, 10-14/05/2021
Machine learning for nonadiabatic dynamics simulations
(online event), Department seminar, University of Rostock, Institute of Physics (invited by O. Kühn), Rostock, Germany, 04/05/2021
Machine learning and data-driven chemistry
(online event), Newcastle University, School of Natural and Environmental Sciences, Newcastle, UK, 17/03/2020
Nonadiabatic machine learning molecular dynamics
(online event), Department seminar, Universidade de São Paulo, Instituto de Química (invited by A. C. Borin), São Paulo, Brasil, 04/12/2020
Joint Theoretical Chemistry Seminar (invited by O. Vendrell), Heidelberg, Germany, 03/06/2019
Machine learning for nanosecond excited-state dynamics
Bunsentagung 2019, Jena, Germany, 30/05-01/06/2019
Excited-state Dynamics Simulations with Machine Learning
Physical Chemistry Seminar (invited by O. A. von Lilienfeld), Basel, Switzerland, 22/05/2019
Simulation of ground and excited-state molecular dynamics with machine learning
Developing High-Dimensional Potential Energy Surfaces – From the Gas Phase to Materials, Göttingen, Germany, 24/04-26/04/2019
Molecules and Light: Insights from dynamics simulations and machine learning
University of Regensburg, Regensburg, Germany, 08/06/2018
Neural Network Potentials for Molecular Dynamics
CECAM workshop: Machine Learning at Interfaces, Lausanne, Switzerland, 04/06-08/06/2018
Machine Learning Potentials for Molecular Dynamics
SimTech 2018, Stuttgart, Germany, 26/03-28/03/2018
Machine Learning Potentials for Infrared Spectra from Molecular Dynamics
MOLIM meeting Graz 2018, Graz, Austria, 04/02-07/02/2018
Neural networks for molecular dynamics and infrared spectra
Applied Machine Learning Days, Lausanne, Switzerland, 27/01-30/01/2018
Using ionization to probe excited-state dynamics
Hebrew University - Universität Wien Seminar, Hebrew University of Jerusalem, Israel, 31/10-01/11/2017
Machine learning and quantum chemistry
EON (ELSI origins network) workshop on computational chemistry, Tokyo Institute of Technology, Japan, 10-13/10/2017
Dynamique non-adiabatique, ionisation et résaux de neurones
Laboratoire de Modélisation et Simulation Multi-Echelle, Université Paris-Est Marne la Vallée, France, 12/09/2017
Neural network potentials and excited-state molecular dynamics
Symposium on Theoretical Chemistry, Basel, Switzerland, 21-25/08/2017
Artificial neural networks and excited-state molecular dynamics
Laboratoire de Chimie et Physique Quantiques, Toulouse, France, 16/02/2017
Machine learning potentials and excited-state molecular dynamics
Vanicek group, Lausanne, Switzerland, 10/02/2017
SHARC dynamics of nucleobases and machine learning potentials
Theoretical Chemistry Colloquia (invited by M. Römelt), Bochum, Germany, 01/02/2017
Artificial neural networks and excited-state molecular dynamics
Boese group, Graz, Austria, 18/11/2016
Strong field molecular ionization: Going to pulses too short for vibrations
XLIC WG3 workshop: Control of chemical reactivity, Belfast, Northern Ireland, 04-05/04/2016
Molécules et lumière: Un aperçu par des simulations
CTMM, Montpellier, 29/02/2016
Neural networks and semiclassical dynamics
14th Central European Symposium on Theoretical Chemistry, Banská Bystrica, Slovakia, 06 – 09/09/2015
Semiclassical molecular dynamics and artificial neural networks
MOLIM general meeting, Marne - La Vallée, France, 27-29/08/2015.
Kalman Filter Training
From Many-Body Hamiltonians to Machine Learning and Back, Berlin, Germany, 11-13/05/2015
Simulating Surface-enhanced Raman Scattering Using a Combined Electrodynamics/Time-Dependent Densitiy Functional Theory approach
International Symposium on Nanophotonics, Jena, Germany, 27-28/11/2014
Simulating Chemical and Electromagnetic Effects in Surface-Enhanced Raman Scattering
XXIV. ICORS, Jena, Germany, 10-15/08/2014
Molecules and light – with a focus on surface-enhanced spectroscopy
Fink group, Tübingen, Germany, 04/06/2014
Nonadiabatic semiclassical dynamics including spin-orbit couplings
CECAM workshop: Recent progress in adiabatic and non-adiabatic methods in quantum dynamics, Lausanne, Switzerland, 12-15/05/2014
Strong field ionization, laser control and dynamics of small molecules
XLIC WG3 workshop: Control of chemical reactivity, Birmingham, Great Britain, 14-16/04/2014
Dynamics in molecules – from SERS spectroscopy to photorelaxation
Quantum Dynamics of Nanoobjects group at IPCMS, Strasbourg, France, 11/04/2014
Ab initio molecular dynamics including intersystem crossings
QRS 12, Bordeaux, France, 10-14/06/2013
The role of triplet states in the photorelaxation of sulphur dioxide: a surface hopping study
Stolow group, NRC, Ottawa, Canada, 20/09/2012
The Role of Intersystem Crossing in the Photorelaxation of the DNA Nucleobase Cytosine: a Surface Hopping Study
GRS Atomic & Molecular Interactions 2012, Easton (MA), USA, 14 - 15/07/2012
Full-dimensional dynamics using SHARC
HDQD 2012, Birmingham, Great Britain, 12 - 14/04/2012
SHARC - Surface Hopping Dynamics with Laser Interactions and Spin-Orbit Couplings
Gräfe group, Vienna, Austria, 06/03/2012
The semiclassical SHARC method - laser interactions and spin-orbit coupling in molecular dynamics
Vienna, Austria, 02/02/2012
Mixed quantum-classical dynamics with surface hopping including arbitrary couplings
SASP XVIII, Alpe d'Huez, France, 22 – 27/01/2012
Mixed quantum-classical dynamics including spin-orbit couplings and laser interactions
Saalfrank group, Potsdam, Germany, 18/01/2012
First results on IR control of Bromoiodomethane after strong-field ionization
Hungarian Academy of Sciences, Budapest, Hungary, 12/12/2011
Semiclassical molecular dynamics including spin-orbit coupling and electric fields
ISTCP-VII, Tokyo, Japan, 02 – 08/09/2011
Nonadiabatic ab initio molecular dynamics including spin-orbit coupling and laser fields
Faraday Discussions 153, Leeds, Great Britain, 25 – 27/07/2011
Fitness landscapes in quantum control
3rd annual workshop of the CM0702 COST action CUSPFEL, Hersonissos, Greece, 20 - 22/10/2010
Control of molecular dynamics
Invited Talk, Jena, Germany, 17/11/2009
Le transfert de proton en solution aqueuse peut-il être induit par radiation infrarouge ?
Journées de Modélisation 2009, Paris, France, 15 - 16/06/2009
Analysis of photoassociation laser fields derived from local control theory
3. Workshop zur Ultrakurzzeitphysik und Quantenkontrolle, Damüls, Austria, 17 - 20/02/2008
Characteristics of wavepacket evolution from quantum control landscapes
DPG Frühjahrstagung 2007, Düsseldorf, 19 - 23/03/2007
Characteristics of wavepacket evolution from quantum control landscapes
2. Workshop zur Ultrakurzzeitphysik und Quantenkontrolle, Mellau, Austria, 15 - 18/02/2007
Laser control of directional rotational motion in molecular motors
1st European Chemistry Congress, Budapest, 27 - 31/08/2006
Instantaneous dynamics and quantum control fields: principles and numerical applications
Eingeladener Vortrag: Vertretung von C. Meier CCP6-Workshop on Coherent Control of Molecules, Birmingham, 03 - 05/07/2006
Die Rolle der Rotationsbewegung in der lokalen Kontrolltheorie
1. Workshop zur Ultrakurzzeitphysik und Quantenkontrolle, Neustift/Stubaital, 19 – 22/01/2006
Local control of molecular fragmentation: The role of orientation
DPG Frühjahrstagung 2006, Frankfurt, 13 - 17/03/2006
Femtosecond pulse induced predissociation dynamics in static electric fields
DPG Frühjahrstagung 2005, Berlin, 04 - 09/03/2005
Posters 21
CASNet: Predicting Excited-State Wavefunctions by Bypassing the SCF Loop via Equivariant Fock Matrix Prediction
Faraday Discussion “Molecular excited states – theory and experiment”, Cambridge, UK, 14-16/09/2026
Sampling rare events in electronic excited states
Molecular Interactions and Dynamics Gordon Research Conference, Stonehill College, USA, 10-15/07/2022
Machine learning for dynamics simulations
17th Central European Symposium on Theoretical Chemistry (CESTC), Burg Schlaining, Austria, 09/09-12/09/2019
SHARC molecular dynamics and neural networks
CECAM workshop: Molecular Quantum Dynamics Methods, Lausanne, Switzerland, 15/06-19/06/2015
Simulating surface-enhanced Raman scattering
STC 2014, Vienna, Austria, 14/09 - 18/09/2014
Simulating strong-field ionization of small molecules
AttoFEL & XLIC WG1 meeting 2014, London, Great Britain, 30/06 - 04/07/2014
The Role of Intersystem Crossing in the Photorelaxation of the DNA Nucleobase Cytosine: a Surface Hopping Study
GRC Atomic & Molecular Interactions 2012, Easton (MA), USA, 15 - 20/07/2012
Unraveling the dynamics in dihalomethanes after strong-field ionization
COST CUSPFEL meeting, Cluj-Napoca, Romania, 21 – 23/03/2012
Surface-hopping ab initio molecular dynamics including arbitrary couplings
FEMTO10, Madrid, Spain, 10 – 15/07/2011
Proton transfer in aqueous solution induced by infrared radiation
Journée de prospective scientifique, Paris, France, 20/01/2009
Analysis of laser fields for photoassociation and molecular stabilization derived from local control theory
2nd European Chemistry Congress, Torino, Italy, 16 - 20/09/2008
Local control theory applied to molecular photoassociation
DPG Frühjahrstagung 2008, Darmstadt, 10 – 14/03/2008
Elementary reaction steps controlled by laser light
Chem-SyStM 2007, Würzburg, 04/12/2007
Local control of the quantum dynamics in multiple potential wells
DPG Frühjahrstagung 2007, Düsseldorf, 19 - 23/03/2007
Laser control of directional rotational motion in molecular motors
1st European Chemistry Congress, Budapest, 27 - 31/08/2006
Local control of the quantum dynamics in multiple potential wells
Posterpreis der Quantum information, Quantum optics and Quantum control group (QQQ) des IOP. CCP6-Workshop on Coherent Control of Molecules, Birmingham, 03 - 05/07/2006
Local control of molecular fragmentation: The role of orientation
Bunsen-Tagung 2006, Erlangen, 25 - 27/05/2006
Classical aspects of local control theory
JCF-Frühjahrssymposium 2006, Konstanz, 16 - 18/03/2006
Predissociation and dissociation dynamics in quantum control fields
GDCh-Jahrestagung 2005, Düsseldorf, 11 - 14/09/2005
Quantum control fields from instantaneous dynamics
JCF-Frühjahrssymposium 2005, Berlin, 07 - 09/04/2005
Molecular orientation via a dynamically induced pulse-train: Wave packet dynamics of NaI in a static electric field
DPG Frühjahrstagung 2004, München, 22 - 26/03/2004
Software 1
SHARC3.0: Surface Hopping Including Arbitrary Couplings – Program Package for Non-Adiabatic Dynamics
Zenodo (2023). DOI: 10.5281/zenodo.7828641
Other 3
17. Central European Symposium on Theoretical Chemistry
Artikel Nachr. Chem. 67, 86 - 86 (2019).
Das JungChemikerForum und die GDCh-Jahrestagung
Artikel Nachr. Chem. 53, 1283 - 1284 (2005).
Das JCF Würzburg
Posterpräsentation GDCh-Jahrestagung 2005, Düsseldorf, 11 - 14/09/2005