Program

During the time of the STC between 8 AM and 6:30 PM there is the possibility to get child care for a maximum of 10 kids within the “Studierendenwerk OstNiedersachsen“. If you are interested in utilizing childcare services, please write to stc2024@tu-braunschweig.de.

The conference will take place in the Audimax (Universitätsplatz 3, 38106 Braunschweig)

STC 2024 in a Nutshell: 4 Awardees, 12 Invited Lectures, 22 Contributed Talks, Several Poster Prizes

MONDAY	TUESDAY	WEDNESDAY	THURSDAY	FRIDAY
	09:00 Session 1 Chair: Shirin Faraji (HHU Düsseldorf)	09:00 Hellmann and Peyerimhoff Award Ceremony	09:00 Hückel Award Ceremony	09:00 Session 9 Chair: Johannes Kästner (U Stuttgart)
	10:15 Coffee Break	10:30 Coffee Break	10:00 Coffee Break	10:15 Coffee Break
	11:00 Session 2 Chair: Beate Paulus (FU Berlin)	11:15 Session 5 Chair: Johannes Neugebauer (U Münster)	10:40 Session 6 Chair: Andreas Dreuw (U Heidelberg)	11:00 Session 10 Chair: Robert Berger (U Marburg)
	12:15 Lunch	12:30 Lunch	12:15 Lunch	12:15 Closing Words & Poster Awards
	13:45 Session 3 Chair: Ralf Tonner-Zech (U Leipzig)	13:30 Afternoon Activities	13:45 Session 7 Chair: Carmen Herrmann (U Hamburg)
15:30 Start Registration	15:00 Coffee Break		15:20 Coffee Break
	15:45 Session 4 Chair: Peter Saalfrank (U Potsdam)		16:10 Session 8 Chair: Daniel Sebastiani (U Halle-Wittenberg)
17:00 Welcome to STC 2024 & Opening Lecture	17:00 AGTC General Assembly
18:00 Welcome Reception	18:00 Poster Session I	18:00 Conference Dinner	18:00 Poster Session II

More details on the program can be found below.

2024/09/02 – Monday

15:30		Registration
17:00	STC Organizing Committee	Welcome to STC 2024
	Stefan Grimme – University of Bonn	Opening Lecture – GP3-xTB: DFT accuracy at tight-binding speed
18:00		Welcome Reception

2024/09/03 – Tuesday

	Session 1	Chair: Shirin Faraji (HHU Düsseldorf)
09:00	Ganna Gryn’ova – University of Birmingham	Invited Lecture – New Techniques for Quantum Machine Learning and Rational Chemical Design
09:35	Stefan Gugler – Technical University of Berlin	Contributed Talk – Finding Molecular Minima and Transition States with Reverse Diffusion
09:55	Peter Deglmann – BASF SE	Contributed Talk – Challenges and Progress in the Use of Quantum Chemistry for a Predictive Treatment of Chemical Reactivity Problems
10:15		Coffee Break
	Session 2	Chair: Beate Paulus (FU Berlin)
11:00	Eva Perlt (von Domaros) – Friedrich Schiller University Jena	Invited Lecture – Properties of amorphous materials based on quantum chemical calculations
11:35	Annina Lieberherr – University of Oxford	Contributed Talk – Vibrational Strong Coupling in Liquid Water from Cavity Molecular Dynamics
11:55	Nore Stolte – Ruhr University Bochum	Contributed Talk – The Impact of Active Learning on Machine Learning Potentials for Quantum Liquid Water
12:15		Lunch
	Session 3	Chair: Ralf Tonner-Zech (U Leipzig)
13:45	Hilke Bahmann – University of Wuppertal	Invited Lecture – Electronic structure at molecule-semiconductor interfaces
14:20	Anna Hehn – Christian – Albrechts-University Kiel	Contributed Talk – Extending the Tool set for Excited States in Solids
14:40	Elisa Palacino-González – Heinrich Heine University Düsseldorf	Contributed Talk – Control of Ultrafast Charge-Transfer in Functional Energy Materials via Chirped-Pulses and its Time-Resolved Spectroscopic Revelation
15:00		Coffee Break
	Session 4	Chair: Peter Saalfrank (U Potsdam)
15:45	Christopher J. Stein – Technical University of Munich	Invited Lecture – A grand-canonical hybrid explicit/implicit solvation model
16:20	Bernardo de Souza – FACCTs GmbH	Contributed Talk – On the relationship between the conformational space and chemical reactivity: presenting GOAT-REACT as a new unsupervised, automated reaction search algorithm implemented in ORCA6
16:40	Moritz Bensberg – ETH Zurich	Contributed Talk – Automated Exploration of Chemical Reaction Networks
17:00		AGTC General Assembly
18:00		Poster Session (Odd Numbers)

2024/09/04 – Wednesday

09:00		Hellmann Award Ceremony
09:45		Peyerimhoff Award Ceremony
10:30		Coffee Break
	Session 5	Chair: Johannes Neugebauer (U Münster)
11:15	Heather J. Kulik – Massachusetts Institute of Technology	Invited Lecture – Using Machine Learning to Bypass Electronic Structure Method Uncertainty in Chemical Discovery
11:50	Jan P. Unsleber – Microsoft Azure Quantum	Contributed Talk – Accelerating Scientific Discovery on the Azure Cloud
12:10	Andreas Köhn – University of Stuttgart	Contributed Talk – Next-generation scientific visualization in computational chemistry: Exploring interactive molecular models in augmented reality
12:30		Lunch
13:30		Afternoon Activities
18:00		Conference Dinner

2024/09/05 – Thursday

09:00		Hückel Award Ceremony
10:00		Coffee Break
	Session 6	Chair: Andreas Dreuw (U Heidelberg)
10:40	Konstantinos D. Vogiatzis – University of Tennessee	Invited Lecture – Exploration of the Two electron Correlation Space with Data-driven Quantum Chemistry
11:15	Charlotte Rickert – Humboldt University of Berlin	Contributed Talk – Tensor-Decomposed Iterative Distinguishable Cluster Triples
11:35	Johannes Tölle – California Institute of Technology	Contributed Talk – Microscopic insights into electronic phase transitions in quantum materials using coupled cluster theory
11:55	Shadan Ghassemi Tabrizi – Center for Advanced Systems Understanding	Contributed Talk – Advancements in Quantum-Chemical Methods for Heisenberg Spin Clusters: Fermionization and Symmetry Projectors
12:15		Lunch
	Session 7	Chair: Carmen Herrmann (U Hamburg)
13:45	Julia Westermayr – Leipzig University	Invited Lecture – Machine Learning for Photochemical Reaction Discovery
14:20	Philipp Schienbein – Ruhr University Bochum	Contributed Talk – IR Spectroscopy and Electric Field Molecular Dynamics Simulations from Machine Learning the Atomic Polar Tensor
14:40	Benjamin Schröder – University of Göttingen	Contributed Talk – From the Automated Calculation of Potential Energy Surfaces to Accurate Infrared Spectra
15:00	Carolin Müller – University of Erlangen–Nuremberg	Contributed Talk – From UV to Near-Infrared: Theoretical Insights into the Photochemistry of Chromophore-Extended Photoswitches
15:20		Coffee Break
	Session 8	Chair: Daniel Sebastiani (U Halle-Wittenberg)
16:10	Jeremy O Richardson – ETH Zurich	Invited Lecture – Mapping Approach to Surface Hopping (MASH)
16:45	Eno Paenurk – Princeton University	Contributed Talk – Nuclear-electronic orbital instanton theory for tunneling splittings
17:05	Paul Anton Albrecht – University of Potsdam	Contributed Talk – Electron dynamics beyond the Born-Oppenheimer approximation
17:25	Benjamin Stamm – University of Stuttgart	Invited Lecture – ddX: Polarizable Continuum Solvation from Small Molecules to Proteins
18:00		Poster Session (Even Numbers)

2024/09/06 – Friday

	Session 9	Chair: Johannes Kästner (U Stuttgart)
09:00	Jakob S. Kottmann – University of Augsburg	Invited Lecture – Electronic Structure with Quantum Circuits
09:35	Andrej Antalik – EPFL	Contributed Talk – MiMiC: A Flexible Multiscale Simulation Framework for the Next-Generation HPC
09:55	Carsten Zülch – University of Marburg	Contributed Talk – Prediction of fundamental physics and spectroscopy of small molecular ions with relativistic quantum chemistry
10:15		Coffee Break
	Session 10	Chair: Robert Berger (U Marburg)
11:00	Vera Krewald – Technical University of Darmstadt	Invited Lecture – Ab initio quantification of the nuclear dimensions for electron transfer
11:35	Lena Bäuml – Ludwig Maximilian University of Munich	Contributed Talk – Coupled Quantum Dynamics of Chlorophyll B-Bands and XMS-CASPT2 X-ray Absorption Spectra
11:55	Annika Bande – Leibniz University Hannover	Contributed Talk – Spectra Prediction and Peak Assignment using Graph Neural Networks
12:15	STC Organizing Committee	Closing Words & Poster Awards
12:45		End of the STC 2024