| Time | Speaker | Title |
| 10:00-12:00 | Rasmus Kronberg | Specialists from CSC will present recent updates on chemistry software and support at CSC. |
| 12:00-13:00 | Lunch | |
| Session 1 | Chair: Alex Bunker | |
| 13:00-13:10 | Juha Vaara | Opening |
| 13:10-13:35 | Ilpo Vattulainen | What biomolecular simulations can offer? Understanding and controlling the function of membrane receptors associated to brain function at the level of a single molecule |
| 13:35-13:55 | Terttu Hukka | Molecular dynamics simulations of water in poly(L-lactic acid) matrix |
| 13:55-14:10 | Saara Lautala | Expanding the Paradigm of Structure-Based Drug Design: Molecular Dynamics Simulations Support the Development of New Pyridine Based Protein Kinase C-Targeted Agonists |
| 14:10-14:30 | Tatu Pantsar | What Defines the Length of Drug–Target Residence Time of a Small-Molecule Inhibitor: Insights from MD Simulations |
| 14:30-14:50 | Noora Aho | Constant pH molecular dynamics: investigating pH-dependent processes in biomolecules using computers |
| 14:50-15:10 | Vivek Sharma | Bending of inner membrane by a mitochondrial supercomplex |
| 15:10-15:40 | Break | |
| Session 2 | Chair:Antti Karttunen | |
| 15:40-16:00 | Risto Laitinen | Chalcogen-Chalcogen Secondary Bonding Interactions |
| 16:00-16:20 | Laura Laverdure | Criteria for HER on Au25-based nanoclusters |
| 16:20-16:35 | Ethan Berger | Raman spectra of 2D titanium carbide MXene from machine-learning force field molecular dynamics |
| 16:35-16:50 | Kati Asikainen | Hematite Clusters on Anatase TiO2 Surface and Effect of Oxygen Vacancy: A First Principles Study |
| 16:50-17:05 | Hanan Ibrahim | Molecular size effect on the gas phase selective hydrogenation of substituted alkynes on PdAg (111) single atom alloy |
| 17:05-17:25 | Ygor Morais Jaques | Modeling of Self-Assembled Monolayers and their Wetting Properties for Surface Engineering |
| 17:25-17:40 | Kim Eklund | Elastic properties of binary d-metal oxides studied by hybrid density functional methods |
| 17:40-19:00 | Poster session* | Vote for the best poster by Friday 09:00 |
| Time | Speaker | Title |
| Session 3 | Chair: Kari Laasonen | |
| 09:00-09:25 | Theo Kurtén | Modelling peroxy radical recombination |
| 09:25-09:45 | Vishaka Kaim | Selective separation of scandium (III) from rare earth elements using novel quaternary ammonium based ionic liquids and its DFT study for the mechanism |
| 09:45-10:05 | Dage Sundholm | 5th generation emitter molecules |
| 10:05-10:25 | Akseli Mansikkamäki | Main-Group Single-Molecule Magnets |
| 10:25-10:40 | Anand Chekkottu Parambil | Ligand-Metal interaction in Lanthanocene |
| 10:40-11:00 | Yavuz Dede | Theoretical study of activation of dioxygen by [(H)Ni(OH)]+, non-innocence, electron transfer, and radicals |
| 11:00-12:00 | Break | |
| Session 4 | Chair: Akseli Mansikkamäki | |
| 12:00-12:25 | Perttu Lantto | 129Xe NMR shift in molecular cavities |
| 12:25-12:40 | Gargi Sengupta | Acid dissociation in the aerosol-chemistry-cloud box model HAMBOX |
| 12:40-12:55 | Perttu Hilla | Multiscale modelling of Xe NMR biosensors |
| 12:55-13:15 | Stefan Taubert | Quantifying Aromaticity to Support Interpretation of Chemical Synthesis |
| 13:15-13:35 | Teemu Järvinen | Using Atomic Cluster Expansion in Molecular Dynamics |
| 13:35-13:55 | Susi Lehtola | Complete basis set limit studies of the numerical behavior of density functionals |
| 13:55-14:15 | Juha Vaara | Closing, poster prize |
Vote for the best poster by Friday 09:00 using the voting ballot included in your badge
| Poster | Presenter | Title |
| 1 | Mohammad Bagheri | A large database of Raman spectra created with optimized computational workflow |
| 2 | Christopher Daub | Molecular dynamics simulations of peroxy radical interactions |
| 3 | Toni Eskelinen | Luminescence Properties of Zn(II) and Pb(II) complexes with Phenanthro-diimine Ligands |
| 4 | Galib Hasan | Computational Studies of Reaction Routes for 3(RO···OR′) Intermediates Formed in Peroxy Radical Self- and Cross-Reactions |
| 5 | Eetu Hyypiö | Spin polarization transfer simulations of lactate ester molecules |
| 6 | Noora Hyttinen | Predicting liquid-liquid phase separation in ternary organic–organic–water mix- tures using COSMO-RS |
| 7 | Tiia Jacklin | Computational chemical shift of xenon in carbon nanotubes |
| 8 | Josef Kehrein | POxload: Predicting the Drug Loading of Polymer Micelles by QSPR Modeling |
| 9 | Ville Kuorikoski | Computational Studies on the Blood-Brain Barrier Transporters SMVT, CAT1 and MCT1 |
| 10 | Atif Mahmood | Induced current densities in porphyrin nanostructures |
| 11 | Jiří Mareš | A new chance for an old, Amber-like force- field |
| 12 | Pau Mayorga Delgado | Self assembly of mixed surfactants in water |
| 13 | Megha Mohan | 13C NMR of Paramagnetic Layered Double Hydroxides (LDH) |
| 14 | Mario Mäkinen | Modelling the growth of zincone ALD/MLD hybrid thin films: a DFT study |
| 15 | Luukas Nikkanen | Deep learning in infrared spectroscopy |
| 16 | Ari Pyykkönen | Massive spin contamination in Fe(V)bis(imido): A first-principles pNMR study |
| 17 | Markus Rauhalahti | Exploring the conformational states of experimental and predicted respiratory complex I structures |
| 18 | Assa Sasikala Devi | Tuning the properties of Janus van der Waals hetero structures by varying interface terminations: A first principles investigation |
| 19 | Petr Štěpánek | Unexpected 13C-NMR shifts in carbon nanomaterials |
| 20 | Phuoc Thao Nguyen Le | Tailoring Carbene-Metal-Amides for Thermally Activated Delayed Fluorescence: A Systematic Computational Study on the Effect of Cyclic (Alkyl)(amino)carbene |
| 21 | Ruifeng Wang | Construction of a rapid screening strategy for potential anti-adipogenic polyphenols based on lipid rafts |
| 22 | Oleksii Zdorevskyi | QM/MM MD Simulations of Horizontal Proton Transfer Pathways in the Antiporter-like Subunits of Mitochondrial Respiratory Complex I |
| 23 | Hugo Åström | Gaussian basis set truncation errors in weak to intermediate magnetic fields |
