Program HT-DYNA Workshop
The program consists of 27 scientific contributions including 20 posters. The poster boards have a a width of 0,88 m and a height of 1,88 m (portrait format).
| Monday, September 1, 2025 | ||
| 12:00-13:00 | Registration + Putting up posters | |
| 13:00-13:10 | Workshop opening: Erik T. J. Nibbering and Joachim Heberle | |
| Session 1: Probing Proton Dynamics, Probing Electron Dynamics | ||
| 13:10-14:00 | MO-P1 | Thomas Elsaesser, Max-Born-Institut, Berlin, Germany |
| Ultrafast probes of proton and electron dynamics in liquids and solids | ||
| 14:00-14:20 | MO-O1 | Ricardo Mata, University of Göttingen, Germany |
| Protons are fermions too – development and application of multicomponent methods for proton dynamics and spectroscopy | ||
| 14:20-14:50 | Coffee break | |
| 14:50-15:30 | MO-I1 | Philippe Wernet, Uppsala University, Sweden |
| Proton transfer from alkanes to metals: Tracking C–H activation with ultrafast X-ray spectroscopy | ||
| 15:30-15:50 | MO-O2 | Debkumar Rana, Max-Born-Institut, Berlin, Germany |
| Ultrafast Photoacid-Base Reaction in Aqueous Solution: Probing with Soft X-ray Spectroscopy | ||
| 15:50-16:10 | MO-O3 | Michael Odelius, Stockholms University, Stockholm, Sweden |
| X-ray fingerprints of proton transfer | ||
| 16:10-18:30 | Poster Session | |
| Tuesday, September 2, 2025 | ||
| Session 2: Ab Initio Molecular Dynamics Simulations | ||
| 09:00-09:40 | TU-I1 | Damien Laage, École Normale Supérieure PSL / CNRS / Sorbonne University, Paris, France |
| On the mechanisms of hydronium and hydroxide diffusion in liquid water | ||
| 09:40-10:00 | TU-O1 | Niklas Sülzner, Ruhr-University Bochum, Germany |
| Molecular Dynamics of the Ultrafast Excited-State Proton Transfer of the Super-Photoacid NM7HQ+ to the Aprotic Solvent DMSO | ||
| 10:00-10:30 | Coffee break | |
| 10:30-10:50 | TU-O2 | Sai Vamsikrishna Isukapalli, Ludwig-Maximilians-Universität München, Germany |
| The Trimer-induced Asymmetry of the Proton Potential Drives Proton Transport in Liquid Water | ||
| 10:50-11:30 | TU-I2 | Roland Netz, Freie Universität Berlin, Germany |
| Proton Dynamics and Solvation in Bulk and at Interfaces | ||
| 11:30-13:30 | Lunch break | |
| Session 3: Biological Systems | ||
| 13:30-14:10 | TU-I3 | Nadav Amdursky, The University of Sheffield, UK |
| The Dynamics of Elementary Proton Transport Processes on the Surface of Biological Membranes | ||
| 14:10-14:30 | TU-O3 | Karsten Heyne, Freie Universität Berlin, Germany |
| Ultrafast structural changes of hydrogen-bonded networks in proteins | ||
| 14:30-15:00 | Coffee break | |
| 15:00-15:40 | TU-I4 | Marylin Gunner, Physics Department City College of New York, CUNY, USA |
| Characterizing the hydrogen bond networks and proton loading sites in Complex I with Monte Carlo sampling | ||
| 15:40-16:00 | TU-O4 | Jheng-Liang Chen, Freie Universität Berlin, Germany |
| Opposing Paths: Proton Transfer in Light-Driven Proton Pumps | ||
| 16:00-16:20 | TU-O5 | Moritz Senger, Uppsala University,Sweden |
| From Catalysis to Sensing: Proton Transfer in [FeFe]-hydrogenases | ||
| 16:20-17:00 | TU-I5 | Ville R. I. Kaila, Stockholm University, Sweden |
| Deciphering Molecular Mechanisms Underlying Proton Transfer Reactions in Complex Biological Systems | ||
| 19:00 | Dinner | |
| Wednesday, September 3, 2025 | ||
| Session 4: Photoacids / Photobases | ||
| 09:00-09:40 | WE-I1 | Ehud Pines, Ben-Gurion University of the Negev, Beer Sheva, Israel |
| Studying Long-standing Questions in Acid-Base Chemistry | ||
| 09:40- 10:00 | WE-O1 | Martina Havenith-Newen, Ruhr University Bochum, Germany |
| Caught in the act: Optical pump THz probe allows real-time observation of the solvent response subsequent to photoexcitation | ||
| 10:00-10:20 | WE-O2 | Gregor Jung, Saarland University, Germany |
| Photoacids - A Unique Combination of Fluorescence and Photochemistry | ||
| 10:20-10:50 | Coffee break | |
| 10:50-11:10 | WE-O3 | Poul Petersen, Ruhr-University Bochum, Germany |
| Probing Proton Transfer Reactions with Ultrafast Continuum mid-IR Spectroscopy | ||
| 11:10-11:30 | WE-O4 | Niklas Klosterhalfen, Leibniz-Institut für Photonische Technologien e.V. (Leibniz-IPHT), Jena, Germany |
| Taking acid-base chemistry to the next (electronic) level: Anion effects on the excited-state proton transfer of photobasic quinolines | ||
| 11:30-11:50 | WE-O5 | Till Stensitzki, Universität Potsdam, Germany |
| The recombination dynamics of photoexcited HPTS on a nano- to microsecond time-scale | ||
| 11:50-12:10 | WE-O6 | Nils Huse, University of Hamburg, Germany |
| Aromatic thiyl reactivity in solution - hydrogen abstraction and recapture | ||
| 12:10-13:30 | Lunch break | |
| Session 5: Interfacial Systems | ||
| 13:30-14:10 | WE-I2 | Sylvie Roke, École Polytechnique Fédérale de Lausanne (EPFL),Switzerland |
| Proton translocation across free-standing lipid membranes through water needles as seen by second harmonic water imaging | ||
| 14:10-14:30 | WE-O7 | Alesandro Greco, Max Planck Institute for Polymer Research |
| Ultrafast Interfacial Proton Dynamics | ||
| 14:30-15:00 | Coffee break | |
| 15:00-15:20 | WE-O8 | Poonam Singh, École Polytechnique Fédérale de Lausanne (EPFL), Switzerland |
| Disentangling the diverse structures of the hydrated proton in water using correlated vibrational spectroscopy | ||
| 15:20-15:40 | WE-O9 | Sulaiman Al Salem, Deutsches Elektronen-Synchrotron, DESY, Hamburg, Germany |
| Proton-Coupled Electron Transfer (PCET) at ZnO-Water Interface | ||
| 15:40-16:00 | WE-O10 | Alexander Paarmann, Fritz Haber Institute of the Max Planck Society, Berlin, Germany |
| Direct observation of proton exchange at the water-water interface | ||
| 16:00-16:10 | Conclusion remarks and Farewell | |
Posters
Poster Session
| |
P1 | Iryna Zaporozhets, Freie Universität Berlin, Germany |
| Capturing Nuclear Quantum Effects with the Efficiency of Classical Molecular Dynamics | |
P2 | Valeriia Baranauskaite, Ben-Gurion University of the Negev, Beer-Sheva, Israel |
| Kinetics and thermodynamics of the proton transfer reactions between intact Carbonic acid and biologically relevant bases | |
P3 | Daniel Sebastiani, Martin Luther University Halle-Wittenberg, Germany |
| Protonation dynamics in polyphilic liquids | |
P4 | Karoline-Luisa Lê Công, Freie Universität Berlin, Germany |
| Structural analysis of Helix C bending properties of Nonlabens marinus Halorhodopsin NmHR through mutational studies | |
P5 | Elena Köhler Ruiz, Freie Universität Berlin, Germany |
| Hydrated Proton Adsorption at the Air–Water Interface | |
P6 | Louis Lehmann, Freie Universität Berlin, Germany |
| Multipolar Contributions in SFG Spectroscopy Reveal Proton-Absorption–Induced Water Structuring at Interfaces | |
P7 | Karsten Heyne, Freie Universität Berlin, Germany |
| Ultrafast Internal Conversion Hinders Proton Transfer to Solvent of Delphinidine in Acidic Water | |
P8 | Karsten Heyne, Freie Universität Berlin, Germany |
| Chasing the Proton after Ultrafast Intermolecular Proton Transfer in a Hydrogen-Bonded Complex | |
P9 | Aoife Redlich, Freie Universität Berlin, Germany |
| Light-Tunable Cross-Membrane Proton Transport | |
P10 | Máté Kurucz, Max-Born-Institut, Berlin, Germany |
| Probing Transient Electronic Structures of DMABN in Solution with Time-resolved Soft X-ray Spectroscopy | |
P11 | Marc-Oliver Winghart, Max-Born-Institut Berlin, Germany |
| Ultrafast Soft X-ray Probing of Elementary Steps in Acid-Base Reactions | |
P12 | Debkumar Rana, Max-Born-Institut, Berlin, Germany |
| Ultrafast Proton Transfer Mechanism between 2-Naphthol and Azide Anion in DMSO: Probing with UV Pump Mid-IR Probe Spectroscopy | |
P13 | Evyatar Ben Haim, Ben-Gurion University of the Negev, Beer-Sheva, Israel |
| Studying Specific Solvation by Water and Alcohols and Bulk Water Acidity Using Strong Photobases in Water/Organic Solvent Mixtures | |
P14 | Victor. M. Loyo-Cruz, Freie Universität Berlin, Germany |
| Effect of an essential arginine mutation (R473C) on the catalytic reaction of cytochrome c oxidase from Paracoccus denitrificans. Characterization through UV/Vis and electrochemical-FTIR spectroscopy | |
P15 | Antreas Vorkas, Freie Universität Berlin, Germany |
| Biophysical investigation of the voltage-gated proton channel of Karlodinium veneficum dinoflaggelate (KvHv1) | |
P16 | Mariafrancesca La Greca, Freie Universität Berlin, Germany |
| Proton dynamics in the light-driven bacterial chloride pump NmHR | |
P17 | Boris Musset, Klinikum Nürnberg Medical School, Germany |
| Somatic HVCN1 mutations observed in cancer may represent deleterious passenger mutations within the S4 region | |
P18 | Ambili Ramanthrikkovil Variyam, Technion - Israel Institute of Technology, Israel |
| Proton diffusion across mixed lipid membranes highlights the role of membrane composition | |
P19 | Florian N. Brünig, University of Luxembourg, Luxembourg |
| Ultrafast transient spectral signatures and excess-proton waiting and transfer-path dynamics | |
P20 | Antara Sarkar, FXE, European X-ray Free Electron Laser (XFEL), Hamburg, Germany |
| Probing the mechanism of structural distortion and dependence on its electronic properties | |
P21 | Jesse Jones, Technical University Berlin, Germany |
| The Proton Exit Channel of Cytochrome c Oxidase investigated with Karlsberg3 | |