PROGRAM

• 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

The physics of catalysis

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

Ab initio fragment models for accurate excimer potential energy surfaces

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

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

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

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

Materials for Energy Storage : Challenges and Related Issues

The Many-Body Expansion in Chemistry

Electronic Structure and Chemical Bonding in systems containing of transition metals

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

Flick the switch – a candidate molecule for molecular electronics

DCTC Lifetime Achievement Award

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

Data-Driven Materials Discovery

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

In Silico Design in Organocatalysis

New graph-based tools for taming complex reaction networks

Biodegrading Plastic

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

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

New Challenges in Computational Spectroscopy

Theoretical modelling of mechanoluminescent properties of pyridylvinylanthracene crystals

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

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

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

Computational study into the formation of tin halide perovskite nanostructures

Growth and reactivity of Hexagonal Boron Nitride

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

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

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

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

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

AMUSE – Automated MUltiscale Simulation Environment

Collaborating with SCM: (Horizon Europe) opportunities

High Throughput Modelling of Polymers with Molecular Dynamics and Machine Learning

Solvent Design for Green Homogeneous multi-phase Industrial Reactions

Predicting Thermodynamic Properties of Novel Compounds from their Starting Materials

Discovering Thessaloniki

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

High-throughput atomistic modelling of semiconducting polymers

Manipulating Excited Estates using Inverse Design

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

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

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

Substrate Binding Dynamics of SARS-CoV-2 Cysteine Proteases

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

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

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

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

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

Machine Learning Exciton Hamiltonians in Light-Harvesting Complexes

Machine learning potentials for simulating solvent-assisted reactions

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

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

Evolution of Free-Energy Calculations

Molecular Gas Phase Conformational Ensembles

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

Antibody Structure and Dynamics in Solution

Function and inhibition of cation-coupled chloride cotransporters

Free energies and enhanced sampling from accelerated enveloping distribution sampling

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

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

Screening Enzyme Mechanisms using Multiscale Mechanistic Docking with EnzyDock

How AI accelerates the discovery of new molecules and materials

New representations for interpretable chemical machine learning

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

Graph Neural Networks as Implicit Solvents in MD Simulations

Modelling Chemical Processes in Explicit Solvents with Machine Learning Potentials

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

Development of Machine Learning Potentials for Main Group Organometallic Reagents

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

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

Learning the Languages of Allostery in K-Ras4B

Data-Driven Classification of Ligand Unbinding Pathways and Kinetics

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

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

Molecular Dynamics Study of Arabinoxylan Polymer Flexibility with Forcefield Comparison

Lipid Nanoparticles: From Structure to Interactions with Cell Membranes

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

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

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

Time evolution of natural orbitals in ab initio molecular dynamics

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

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

CO Oxidation on Molybdenum Oxide Clusters: Reaction Energetics and Mechanism

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

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