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Invited Contribution: ΙC | Invited Lecture: IL | Keynote Lecture: KL| Short Communication: SC

Sunday 27 August, 2023

14:00 – 16:00 Registrations
16:00 Opening Remarks
  • Zoe Cournia, Chair EuChemS Comp Chem 2023; Treasurer of EuChemS DCTC; Senior Researcher Biomedical Research Foundation Academy of Athens, Greece
  • Ioannis Katsoyannis, President of the Association of Greek Chemists; Assoc. Professor, Laboratory of Chemical and Environmental Technology, Department of Chemistry, Aristotle University of Thessaloniki, Greece
  • Hans Peter Lüthi, co-Chair EuChemS Comp Chem 2023; Treasurer of EuChemS; Executive Board Member Swiss Chemical Society
  • Tanja van Mourik, President of EuChemS DCTC; Reader, School of Chemistry, University of St Andrews, UK
  • Michail Sigalas, Professor & Director, Laboratory of Quantum & Computational Chemistry, Department of Chemistry, Aristotle University of Thessaloniki
16:30-18:15 Opening Session
Chair: Zoe Cournia
16:30 Opening Lecture: Michele Parrinello, Italian Institute of Technology, Italy
Gold Medalist EuChemS 2020

The physics of catalysis

17:15 Chemistry Europe Lectureship: Silvia Osuna, University of Girona, Spain
EuChemS Lectureship 2022

Computational enzyme design: Towards the development of fast yet accurate approaches

17:45 IL: Péter G. Szalay, ELTE Eötvös Loránd University, Institute of Chemistry
Immediate Past President EuChemS-DCTC

Ab initio fragment models for accurate excimer potential energy surfaces

18:15 Coffee/Tea Break
18:35-19:30 EuChemS Walter Thiel Award Ceremony & Award Lecture
Chair: Hans Peter Lüthi
18:35-18:45 Walter Thiel Award Ceremony

Hans Peter Lüthi, EuChemS Treasurer, Swiss Chemical Society
Tanja van Mourik, President EuChemS DCTC
Sarah-Lena Gombert, MPI KoFo
Péter G. Szalay, Immediate Past President EuChemS DCTC

18:45-19:30 Walter Thiel Award Lecture: Felix Plasser, Loughborough University, UK

New Analysis Tools for Excited-State Quantum Chemistry: From Numbers to Chemical Insight

19:30 Welcome Apéro

Monday 28 August, 2023

08:45-10.30 Electronic Structure: Theory and Applications
Chair: Péter G. Szalay
08:45 KL: Katarzyna Pernal, Lodz University of Technology, Poland

Beyond-active-space electron correlation for molecules in excited states

09:30 IL: Sandra Luber, University of Zürich,Switzerland

Pushing the boundaries for computational spectroscopy and excited states in the condensed phase

10:00 IL: Marie-Liesse Doublet, ICGM – CNRS, France

Materials for Energy Storage : Challenges and Related Issues

10:30 Coffee/Tea Break
11:00-13:10 Electronic Structure: Theory and Applications
Chair: Péter G. Szalay
11:00 IL: Sotiris Xantheas, Pacific Northwest National Lab, USA

The Many-Body Expansion in Chemistry

11:30 IL: Demeter Tzeli, National and Kapodistrian University of Athens, Greece

Electronic Structure and Chemical Bonding in systems containing of transition metals

12:00 IC: Jan Martin, Weizmann Institute of Science, Israel

Basis set convergence of post-CCSD(T) corrections to high-accuracy thermochemistry reconsidered: the power of lambda

12:20 IC: Herbert Fruchtl, University of St Andrews, UK

Flick the switch – a candidate molecule for molecular electronics

12:40 IL: Hans Lischka, Texas Tech University, USA

DCTC Lifetime Achievement Award

Solvent-enhanced symmetry-breaking induced by low-frequency vibrations in the covalently bound tetracene dimer leading to singlet-fission

13:10-14:30 Lunch
14:30-16:25 Materials Design
Mercè Deumal
14:30 KL: Jacqueline Cole, Department of Physics, Cambridge University, UK

Data-Driven Materials Discovery

15:15 IL: Benoît Champagne, University of Namur, Belgium

Predicting the Second-Order Nonlinear Optical Responses of Organic Materials in Complex Environments: The Role of Dynamics

15:45 IC: Cristina Trujillo, University of Manchester, UK

In Silico Design in Organocatalysis

16:05 IC: Carles Bo, ICIQ, Spain

New graph-based tools for taming complex reaction networks

16:25-17:00 Coffee/Tea Break
17:00-17:50 Materials Design
Radu Silaghi-Dumitrescu
17:00 IL: Maria João Ramos, University of Porto, Portugal

Biodegrading Plastic

17:30 IC: Anton Stasyuk, University of Girona, Spain

Aromaticity controls the photoinduced electron transfer in host-guest complexes of nanohoops

18:00-18:50 Short Communications
Electronic Structure: Theory and Applications
Chair:Peter Reinhardt, Radu Silaghi-Dumitrescu
18:00 SC: Eline Desmedt, Vrije Universiteit Brussel, Belgium

Designing Nonlinear Optical Redox Switches with Inverse Molecular Design: the Synergy between Core-modifications and Meso-substitutions

18:05 SC: Marco Mendolicchio, Scuola Normale Superiore, Italy

New Challenges in Computational Spectroscopy

18:10 SC: Josianne Owona, Donostia International Physics Center, Spain

Theoretical modelling of mechanoluminescent properties of pyridylvinylanthracene crystals

18:15 SC: Nora Gildemeister, University of Cologne, Germany

Modelling charge transport properties of dipolar self-assembly merocyanines: the role of static and dynamic disorder

18:20 SC: Jordan Rio, Université Claude Bernard Lyon 1, France

Unveiling the Dynamic Structure of Organozincs in THF: Elucidating solvent effects with Molecular Dynamics and X-Ray Absorption Spectroscopies

Materials Design
Radu Silaghi-Dumitrescu, Peter Reinhardt
18:25 SC: Pierre Beaujean, University of Namur, Belgium

Ruthenium Complexes as a Test System to Unravel the Symmetry Effects on the Second-Order Nonlinear Optical Responses of Molecular Switches

18:30 SC: Manuel Pérez Escribano, Universidad de Valencia, Spain

Computational study into the formation of tin halide perovskite nanostructures

18:35 SC: Anthony Payne, University of Surrey, UK

Growth and reactivity of Hexagonal Boron Nitride

18:40 SC: Jakob Brauer, University of Bremen, Germany

Deducing desirable properties of porous materials for the adsorption of complex organic molecules by employing an efficient hierarchical screening approach

18:45 SC: Lyuben Borislavov, Bulgarian Academy of Sciences, Institute of General and Inorganic Chemistry, Bulgaria

Cheminformatics-Aided Prediction of Degradation Reaction Products in Energy Storage Materials

18:50-20:30 Poster Session I

Tuesday 29 August, 2023

08:45-11:00 Computational Chemistry in Industry
Chair: Michael Edmund Beck
08:45 KL: Tobias Morawietz / Sadra Kashe Ol Gheta, Bayer AG, Pharmaceuticals R&D, Computational Molecular Design, Germany

AIQU: Bridging Artificial Intelligence and Quantum Chemistry for Improved Molecular Property Prediction in Industrial R&D

09:30 IL: Christoph Riplinger, FAccTs GmbH, Germany

Deciphering key interactions of ligand binding to biomolecular targets using high-level quantum mechanical methods

10:00 IC: Miles Pemberton, AstraZeneca, UK

Predicting the Future of our Medicines: Applying AI/ML to Investigate the Link Between Molecular Structures and their Transcriptomic Signatures

10:20 IC: Albert Sabadell-Rendón, ICIQ – Institute of Chemical Research of Catalonia, Spain

AMUSE – Automated MUltiscale Simulation Environment

10:40 IC: George Fanourgakis,
Aristotle University of Thessaloniki, Greece
Machine Learning as a tool for predicting gas adsorption by Metal Organic Frameworks
11:00-11:20 Coffee/Tea Break
11:20-13:00 Computational Chemistry in Industry
Chair: Michael Edmund Beck
11:20 IL: Maria Jose Aliaga, Software for Chemistry & Materials BV (SCM), Netherlands

Collaborating with SCM: (Horizon Europe) opportunities

11:50 IL: Matthew Bone, Bristol Composites Institute, University of Bristol, University Walk, Bristol, UK

High Throughput Modelling of Polymers with Molecular Dynamics and Machine Learning

12:20 IC: Froze Jameel, Max Planck Institute for Dynamics of Complex Technical Systems, Germany

Solvent Design for Green Homogeneous multi-phase Industrial Reactions

12:40 IC: Parvathi Krishnakumar, University of Limerick, Ireland

Predicting Thermodynamic Properties of Novel Compounds from their Starting Materials

13.00-14.30 Poster Session II
13.00-14.30 Lunch

Discovering Thessaloniki

Board Meeting, EuChemS Division of Computational and Theoretical Chemistry (Seminar Hall, Olympic Museum of Thessaloniki)


16.30-17:50 Materials Design
Mercè Deumal
16.30 IC: Colm Burke, University of Liverpool, UK

High-throughput atomistic modelling of semiconducting polymers

16.50 IC: Irene Casademont Reig, Vrije Universiteit Brussel, Belgium

Manipulating Excited Estates using Inverse Design

17.10 IC: Julian Holland, University of Southampton, UK

Modelling LLZO: Limiting Structures in a Near-unlimited Configuration Space

17.30 IC: Ioannis Skarmoutsos, University of Ioannina, Greece

The unique structural features of water, ranging from ambient liquid up to supercritical, extreme-pressure conditions: Insights from classical and ab initio molecular dynamics simulations

17:50-18:00 Short Break
18:00-19:05 Short Communications
Biomolecular Systems
Chair: Stefan Kast
18:00 SC: Charlotte Bouquiaux, University of Namur, Belgium

Investigating the influence of the lipid structure on the global membrane organization: effect of the fatty acids

18:05 SC: Ho Ting Henry, University of Oxford, UK

Substrate Binding Dynamics of SARS-CoV-2 Cysteine Proteases

18:10 SC: Gianmarco Lazzeri, Frankfurt Institute for Advanced Studies, Germany

Reconstructing Rare Event Kinetics Using AI-enhanced Unbiased Molecular Dynamics Simulations

18:15 SC: Carlos Sequeiros-Borja, Adam Mickiewicz University, Poland

Water will find a way: transport through narrow tunnels and its significance in enzymes

18:20 SC: Andrea Levy, École Polytechnique Fédérale de Lausanne (EPFL), Switzerland

Addressing Challenges in Computational Simulations of Covalently Binding Transition Metal-Based Drugs

Artificial Intelligence in Chemical Research
Chair: Stefan Kast
18:25 SC: Hannes Kneiding, University of Oslo, Norway

Machine Learning Quantum Properties of Transition Metal Complexes with Natural Quantum Graphs

18:30 SC: Elliot Farrar, University of Bath, UK

Machine learning and semi-empirical calculations: A synergistic approach to rapid, accurate, and mechanism-based reaction barrier prediction

18:35 SC: Edoardo Cignoni, University of Pisa, Department of Chemistry and Industrial Chemistry, Italy

Machine Learning Exciton Hamiltonians in Light-Harvesting Complexes

18:40 SC: Frédéric Celerse, École Polytechnique Fédérale de Lausanne (EPFL), Switzerland

Machine learning potentials for simulating solvent-assisted reactions

18:45 SC: Eugen Hruška, Charles University, Czech Republic

Bridging the explicit solvation experiment-calculation divide with machine learning and high-throughput simulation

Materials Design
Chair: Stefan Kast
18:50 SC: Edoardo Donadoni, University of Milano-Bicocca, Italy

Multi-scale modeling of folic acid-functionalized TiO2 nanoparticles for active targeting of tumor cells

19:05-20:30 Poster Session III

Wednesday 30 August, 2023

08:45-10:45 Biomolecular Systems
Chair: Michael Otyepka
08:45 KL: William Jorgensen, Department of Chemistry, Yale University, USA

Evolution of Free-Energy Calculations

09:30 IL: Kennie Merz, Michigan State University, USAustria

Molecular Gas Phase Conformational Ensembles

10:00 IC: Danai Maria Kotzampasi, Biomedical Research Foundation Academy of Athens, Greece

Insights into the mechanism of the C-terminal PIK3CA activating mutations

10:15 IL: Klaus Liedl, University of Innsbruck

Antibody Structure and Dynamics in Solution

10:45-11:15 Coffee/Tea Break
11:15-13:15 Biomolecular Systems
Chair: Zoe Cournia
11:15 IL: Marco de Vivo, Istituto Italiano di Tecnologia, Italy

Function and inhibition of cation-coupled chloride cotransporters

11:45 IL: Chris Oostenbrink, University of Natural Resources and Life Sciences, Vienna, Austria

Free energies and enhanced sampling from accelerated enveloping distribution sampling

12:15 IC: Tobias Hüfner, Max-Planck Institute for Biophysics, Germany

Automated and Systematic Derivation of Parameter Type Definitions for Molecular Mechanics Force Fields

12:35 IC: Katie Kuo, Georgia Institute of Technology, USA

From Closed to Open: Addressing the Role of the Efflux Pump AcrAB-TolC in Antibiotic Resistance

12:55 IC: Dan Major, Bar-Ilan Universit, Israel

Screening Enzyme Mechanisms using Multiscale Mechanistic Docking with EnzyDock

13.15-14.30 Lunch
14.30-16:25 Artificial Intelligence in Chemical Research
Tanja Van Mourik
14.30 KL: Edward Pyzer-Knapp, IBM Research-Europe, UK

How AI accelerates the discovery of new molecules and materials

15.15 IL: Ganna Gryn’ova, Heidelberg Institute for Theoretical Studies, Germany

New representations for interpretable chemical machine learning

15.45 IC: Amol Thakkar, IBM Research Europe, Switzerland

Multi-Cloud Data Infrastructure for AI Foundation Models in Chemical Research

16.05 IC: Paul Katzberger, ETH Zürich, Switzerland

Graph Neural Networks as Implicit Solvents in MD Simulations

16:25-17:00 Coffee/Tea Break
17:00-18:20 Artificial Intelligence in Chemical Research
Antti Posso
17:00 IC: Veronika Juraskova, University of Oxford, UK

Modelling Chemical Processes in Explicit Solvents with Machine Learning Potentials

17:20 IC: Elin Dypvik Sødahl, Norwegian University of Life Sciences, Norway

Investigating molecular rotations in ferroelectric plastic crystals using machine learned force fields

17:40 IC: Marco Bortoli, Universitetet i Oslo, Norway

Development of Machine Learning Potentials for Main Group Organometallic Reagents

18:00 IC: Massimo Delle Piane, Politecnico di Torino, Italy

Machine Learning Approaches to Unravel the Dynamic Behavior of Metal Surfaces and Nanoparticles

18:40- 20:00 Poster Session IV
20:00-21:00 Break
21:00 Conference Dinner  (Makedonia Palace Hotel,  2. M. Alexandrou Av)

Thursday 31 August, 2023

08:40-10.20 Biomolecular Systems 
Chair: Ivelina Georgieva
08.40 IC: Joep Wals, University of Antwerp, Belgium

Molecular Dynamics Simulations on UAMC-0001305 Warhead Derivatives to Theragnostically Target Fibroblast Activation Protein

09.00 IC: Stefano Serapian, University of Pavia, Italy

Learning the Languages of Allostery in K-Ras4B

09.20 IC: Dhiman Ray, Italian Institute of Technology, Italy

Data-Driven Classification of Ligand Unbinding Pathways and Kinetics

09.40 IC: Anastasia Rissanou, National Hellenic Research Foundation, Greece

A Computational Study of the Complexation of Single Stranded RNA with Lipid-based Agents

10.00 IC: Francesco Saverio di Leva, University of Naples Federico II, Italy

Free Energy Calculations in the Revival of Old-but-New Therapeutic Targets: Discovery and Development of RGD Integrin Peptides

10:20-10:50 Coffee/Tea Break
10:50-12:10 Biomolecular Systems 
Chair: Safiye Erdem
10:50 IC: Peter Starrs, University of St Andrews, UK

Molecular Dynamics Study of Arabinoxylan Polymer Flexibility with Forcefield Comparison

11:10 IC: Marketa Paloncyova, Palacky University Olomouc, Czech Republic

Lipid Nanoparticles: From Structure to Interactions with Cell Membranes

11:30 IC: Matteo Capone, University of L’Aquila, Italy

Alternative Fast and Slow Primary Charge-Separation Pathways in Photosystem II

11:50 IC: Vassilios Myrianthopoulos, National and Kapodistrian University of Athens, Greece

Right tools for the job. Simple and sophisticated approaches for enhancing performance of in silico methodologies in drug discovery

12:10-13:10 Electronic Structure: Theory and Applications
Chair: Peter Reinhardt
12:10 IC: Bernardo de Souza, FAccTs GmbH, Germany

On the importance of conformational Entropy when predicting Chemistry: results from the new Global Optimizer AlgoriThm (GOAT) implemented in ORCA

12:30 IC: Mario Piris, DIPC & EHU/UPV & IKERBASQUE, Spain

Time evolution of natural orbitals in ab initio molecular dynamics

12:50 IC: Adriana Pecoraro, University of Naples Federico II, Italy

First-principles prediction of exotic hexagonal NaCl films on methylammonium lead iodide substrates, new hints for perovskite solar cells

13.10-14.30 Lunch
14.30-15:50 Electronic Structure: Theory and Applications
Chair: Péter G. Szalay
14:30 IC: Yannik Schütze, Helmholtz Zentrum Berlin für Materialien und Energie GmbH, Germany

Multiscale modeling of conjugated organosulfur polymer cathodes for lithium-sulfur batteries

14:50 IC: Aslihan Sumer, Saglik Bilimleri Universitesi, Turkey

CO Oxidation on Molybdenum Oxide Clusters: Reaction Energetics and Mechanism

15:10 IC: Marc de Wergifosse, Université Catholique de Louvain, Belgium

The eXact integral simplified time-dependent density functional theory (XsTD-DFT)

15:30 IC: Örs Legeza, Wigner Research Centre for Physics, Hungary

Predicting the FCI energy of large systems to chemical accuracy from restricted active space density matrix renormalization group calculations via Hybrid CPU-GPU based architectures

15:50 Awards / Farewell
16:30 End of Conference
18.30-23.00 Optional visit to the Museum of Byzantine Culture, Thessaloniki (free entrance)