MONDAY, JUNE 3

8:00 – 9:00

REGISTRATION

9:00 – 9:20

CONFERENCE OPENING (Hrvoj Vančik / Jerzy Cioslowski)

CHAIR: Jerzy Cioslowski

9:20 – 10:00

Michael Melgaard: Density Functional Theory With Magnetic Fields: A Spectral Approximation Scheme

10:00 – 10:30

Andreas Savin: A Modified Expression for the Hamiltonian Expectation Value Exploiting the Short-Range Behavior of the Wave Function

10:30 – 11:10

Tomasz A. Wesolowski: The Failure of Gradient Expansion Approximation in Case of the Bi-Functional for Non-Additive Kinetic Potential

11:10 – 11:30

COFFEE BREAK

11:30 – 12:00

Stephen G. Dale: Variational Density Functional Theory Using the Jax Deep-Learning Differentiable Framework

12:00 – 12:40

Jacek Karwowski: Reflections on a Certain Density Functional: Is This a Warning or Maybe Ariadne's Thread?

12:40 – 13:10

Artur Ishkhanyan: Generalisation of the Second Demkov-Kunike Level-Crossing Quantum Two-State Model

13:10 – 15:00

LUNCH BREAK

CHAIR: Andreas Savin

15:00 – 15:30

Katharina Boguslawski: Toward Alternative Wave Function Ansätze for Organic Electronics

15:30 – 16:30

John M. Herbert: High-Fidelity Fragmentation Methods in Quantum Chemistry

16:30 – 16:50

COFFEE BREAK

16:50 – 17:30

Miquel Solà: NICS and Ring Currents - An Exploration of Failures and Limitations

17:30 – 18:00

Valera Veryazov: Electronic Structure of Ionic Crystals with Ab Initio Methods

18:00 – 18:40

Branimir Bertoša: Allosteric Mechanisms of Selected Manganese Metallosensors

TUESDAY, JUNE 4

CHAIR: Henryk Witek

9:00 – 10:00

Jerzy Cioslowski: Symmetry Equiincidence of Natural Orbitals

10:00 – 10:30

Anjan Sadhukhan: Separation of Rotational Degrees of Freedom in Quantum Three-Body System

10:30 – 11:30

Hazel Cox: Bound State Stability in Few Particle Systems Using Numerical Methods

11:30 – 12:00

Jacek Komasa: Rovibrational Energy Levels of the Hydrogen Molecule and Its Isotopologues from Relativistic Nonadiabatic Calculations

12:00 – 12:20

COFFEE BREAK

12:20 – 13:20

Sergiy Bubin: Accurate Calculations of Few-Electron Systems Using Explicitly Correlated Wave Functions

13:20 – 13:50

Monika Stanke: Fine Structure of the Doublet P Levels of Five-electron Atomic Systems Calculated without the Born–Oppenheimer Approximation

13:50 – 14:10

Seiichiro L. Ten-no: Nonunitary Projective Transcorrelation Inspired by the F12 Ansatz

14:10 – 16:00

LUNCH BREAK

CHAIR: Miquel Solà

16:00 – 16:30

Tetsuya Taketsugu: Dimensionality Reduction Techniques for Chemical Reactions: Reaction Space Projector and Natural Reaction Orbitals

16:30 – 17:00

Takao Tsuneda: Exploring the Connection Between Electronic and Potential Energy Theories via Reactive Orbital Energy Theory

17:00 – 17:10

COFFEE BREAK

17:10 – 17:40

Dirk Andrae: Many-to-One Mapping in Electronic Structure Calculations for Finite and Infinite Systems

17:40 – 18:20

Robert Berger: Discrete Symmetries in Systems of Indistinguishable Particles

18:20 – 19:00

Rahul Maitra: Error Mitigation Strategies for Near-Term Quantum Algorithms

WEDNESDAY, JUNE 5

9:00 – 12:00

WORKSHOP    Henryk A. Witek : Special Topics in the Theory of Angular Momentum

14:30

CONFERENCE TRIP

THURSDAY, JUNE 6

9:00 – 11:00

IAMC meeting

11:00 – 11:20

COFFEE BREAK

11:20 – 11:50

Douglas J. Klein: Orbital-Interaction Graphs for Saturated Hydrocarbons

11:50 – 12:10

Tomislav Došlić: Cluster Analysis of Fullerene Isomers

12:10 – 12:30

Ali Iranmansh: Exploring Degree-Based Graph Invariants in Random Graphs and Chains

12:30 – 12:50

Gašper Domen Romih: On I₁-embeddability of (Chemical) Hypergraphs

12:50 – 14:30

POSTER SESSION

14:30 – 16:00

LUNCH BREAK

CHAIR: John M. Herbert

16:00 – 16:20

Bartosz Trzaskowski: Fast Computational Methods to Study Large and Complex Molecular Systems

16:20 – 16:50

Cristopher Camacho: A GPU-Accelerated Implementation of the Density-functional Tightbinding Method

16:50 – 17:20

Iulia Emilia Brumboiu: Core-Hole Delocalization Effects in Computational X-ray Spectroscopy

17:20 – 18:00

Sanja Tomić: Protein interactions of dipeptidyl peptidase III

FRIDAY, JUNE 7

CHAIR: Hrvoj Vančik

9:00 – 10:00

Urban Bren: Unravelling the Molecular Mechanism of Antimicrobial Activity of Tannins through Joint Experimental and Computational Means

10:00 – 10:40

Marcin Andrzejak: Coherent Vibrational Wave-packets in Singlet Fission – Theoretical Modeling of the Impulsive Vibrational Spectra

10:40 – 11:00

Nađa Došlić: Steering Excited State Proton Transfer: An Interplay of Electronic and Structural Factors

11:00 – 11:20

COFFEE BREAK

11:20 – 11:50

Azzam Alfarraj: Geometric Algebra Approaches to Protein-protein Docking

11:50 – 12:20

Paweł Tecmer: Reliable Description of Large Organic Molecules with PCCD-Based Methods

12:20 – 12:50

Bono Lučić: Improved Evaluation Metrics of Classification and Language Models in Chemistry and Beyond

12:50 – 13:20

Terry J. Frankcombe: The Hitchiker’s Guide to the Wavefunction

13:20 – 13:30

CONFERENCE CLOSING (Hrvoj Vančik / Jerzy Cioslowski)

POSTER SESSION

P01

Kammegne T. Brice, Michael Melgaard, and Hazel Cox: Using Numerical Tensor Methods for Solving the Many-Body Schrödinger Equation

P02

Tieu-Long Phan, Klaus Weinbauer, Peter F. Stadler: Reaction Rebalancing: A Novel Approach to Curating Reaction Databases

P03

Gabrijel Zubčić, Valerije Vrček, Viktor Pilepić, Davor Šakić and Erim Bešić: A Quantum Chemical Insight into Radical Rearrangements in the Single Crystal of 2-Thiothymine

P04

Olivera Tadić & group of students: Do Biometric Measurements of Trees Need Mathematics?

P05

Igor Djerdj, Stjepan Šarić, Dalibor Tatar, Jelena Kojčinović, Ronen Gottesman, Oded Millo, Doron Azulay, Habib Ullah: Rare-Earth High-Entropy Oxides – Driven Enhancement of Ceria's Photocatalytic Watter Splitting: Experiment and DFT Study

P06

Erika M. Herrera Machado, Jakob L. Andersen, Rolf Fagerberg, Daniel Merkle: A Sensitivity Analysis of the Formose Chemistry with Borate Using Rule-Based Stochastic Simulations

P07

Kurt Varmuza, Matthias Dehmer, and Peter Filzmoser: Molecular Descriptors Based on Automorphism Data

P08

Deza Amistas, Christoph Flamm, and Peter Dittrich: Chemical Organisations in Stochastic Rare Event Simulations of Rule-Based Chemical Systems