BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//OCAMM - ECPv6.2.9//NONSGML v1.0//EN
CALSCALE:GREGORIAN
METHOD:PUBLISH
X-WR-CALNAME:OCAMM
X-ORIGINAL-URL:https://ocamm.fi
X-WR-CALDESC:Events for OCAMM
REFRESH-INTERVAL;VALUE=DURATION:PT1H
X-Robots-Tag:noindex
X-PUBLISHED-TTL:PT1H
BEGIN:VTIMEZONE
TZID:UTC
BEGIN:STANDARD
TZOFFSETFROM:+0000
TZOFFSETTO:+0000
TZNAME:UTC
DTSTART:20250101T000000
END:STANDARD
END:VTIMEZONE
BEGIN:VEVENT
DTSTART;TZID=UTC:20250602T130000
DTEND;TZID=UTC:20250603T120000
DTSTAMP:20260420T024853
CREATED:20250324T094535Z
LAST-MODIFIED:20250609T114232Z
UID:313-1748869200-1748952000@ocamm.fi
SUMMARY:Computational Chemistry Days 2025
DESCRIPTION:The Computational Chemistry Days is the main annual event of the computational chemists and materials scientists of Finland. The event has a well-established tradition and serves the purpose of bringing the national community together. Its role to keep researchers of different chemistry (and related) departments in Finnish universities in contact with one another cannot be overstated. This event showcases current trends in computational chemistry research\, enables kickstarting of collaborative efforts and allows emerging researchers to advertise their work to the national community. Topics vary widely and cover the thematic areas of computational chemistry rather comprehensively\, except for perhaps continuum modeling: organic and inorganic materials chemistry\, molecular modeling\, electrochemistry and electrocatalysis\, soft- and bio-materials modeling\, polymers\, etc. Methodologically\, atomistic modeling is usually best represented\, density functional theory being the most popular technique\, followed by force field simulations and\, more recently\, machine learning potentials. Coarse-grained models are also usually represented. Sampling techniques include molecular dynamics\, Monte Carlo\, enhanced sampling\, structure search algorithms\, transition-state theory\, etc. \nIn 2025\, the Department of Chemistry and Materials Science at Aalto University takes the baton from University of Jyväskylä\, which organized the 2024 edition\, and organizes the event jointly by the four computational groups that operate at the department. We will continue the tradition of giving the stage to researchers at all career levels. The event is informal and short\, although relatively large in size\, since it caters to (and aspires to gather) the whole Finnish community. Since this year we are back to the metro area\, and having a large local community present\, we estimate a particularly high attendance from across Finland. The event has short sessions and many breaks\, to foster networking. \nGroup picture at the CCD 2025.\nInvited speakers\n\nProf Fernanda Duarte\, University of Oxford (UK) \n\n\nProf Karoliina Honkala\, University of Jyväskylä \n\n\nProf Matti Javanainen\, Tampere University \n\n\nDr Konstantinos Konstantinou\, University of Turku \n\n\nDr Petra Vasko\, University of Helsinki \n\n\nDr Rasmus Kronberg\, CSC – IT Center for Science \n\nProgram\nDownload a PDF copy of the program. \nThe program starts on Monday 2 June 2025 after lunch (13:00) and ends on Tuesday 3 June before lunch (12:20). The whole event takes place at the Aalto University School of Chemical Engineering main building\, Kemistintie 1\, Espoo. The lecture hall A305 (Ke1) will hold all the oral presentations while the poster session and coffee breaks will take place just outside the lecture hall. The idea is to allow for train travel in the morning from the main Finnish cities to minimize the financial cost to participants of attending the conference (only one overnight hotel stay). \n\n\n\nMonday 2 June\nTuesday 3 June\n\n\n13:00 – 13:10\nWelcome speech by organizers\n9:00 – 9:40\nInvited: Fernanda Duarte (U. Oxford) – “Beyond static DFT: Modelling Chemical Reactions in Solution with MLIPs”\n\n\n13:10 – 13:40\nInvited: Matti Javanainen (U. Tampere) – “Molecular insights into the Sec61/TRAP translocon functions”\n9:40 – 10:10\nInvited: Konstantinos Konstatinou (U. Turku) – “Athermal bond-breaking pathways in amorphous phase-change memory materials”\n\n\n13:40 – 14:00\nContributed: Samuli Ollila (VTT) – “Towards a Quality-Evaluated Simulation Databank for Intrinsically Disordered Proteins”\n10:10 – 10:30\nContributed: Minttu Maria Karppinen (U. Jyväskylä) – “Probing lignin adsorption sites on pristine\, defective\, and doped MoS2 surfaces” Tigany Zarrouk (Aalto U.) – “Molecular Augmented Dynamics: Experimentally consistent atomic structures by design”\n\n\n14:00 – 14:20\nContributed: Arun Kumar Kanakati (U. Jyväskylä) – “Simulating Nuclear Quantum Effects in Electronic Strong Coupling”\n10:30 – 11:00\nCoffee break\n\n\n14:20 – 14:50\nCoffee break\n11:00 – 11:30\nInvited: Karoliina Honkala (U. Jyväskylä) – “Advanced DFT calculations for modelling electrocatalytic systems at constant potential”\n\n\n14:50 – 15:20\nInvited: Petra Vasko (U. Helsinki) – “On the Mechanisms of Transition Metal-Free Transformations”\n11:30 – 11:50\nContributed: Timo Weckman (U. Jyväskylä) –\n“Comparative study of metal porphyrins for CO2 reduction and cation effect”\n\n\n15:20 – 15:40\nContributed: Akseli Mansikkamäki (U. Oulu) – “Magnetic Properties and Unconventional Bonding in Organometallic Complexes of Lanthanides and Actinides”\n11:50 – 12:10\nContributed: Saara Sippola (U. Turku) – “Active Learning Structure Search Study of 17-Beta-Estradiol Adsorption on Graphene”\n\n\n15:40 – 16:00\nContributed: Kim Eklund (Aalto U.) – “Pyroelectric properties of ordered Pb[Zr0.5Ti0.5]O3“\n12:10 – 12:20\nClosing remarks and farewell\n\n\n16:00 – 16:20\nBreak\n\n\n\n\n16:20 – 16:50\nInvited: Rasmus Kronberg (CSC) – “Roihu supercomputer and other updates from CSC”\n\n\n\n\n16:50 – 17:10\nContributed: Mandira Das (U. Turku) – “Decoding Aerosol Surface Chemistry: Insights from XPS Spectra via DFT and Machine Learning”\n\n\n\n\n17:10 – 17:30\nContributed: Lauri Franzon (U. Helsinki) – “Discovering the elusive mechanism of accretion product formation from RO2 + RO2“\n\n\n\n\n17:30 – 19:00\nPoster session (snacks and refreshments served)\n\n\n\n\n\nPosters\n\n\n\n#\nDetails\n\n\n1\nDániel Nagy (U. Oulu) – “Single Molecular Magnets as Quantum Processors”\n\n\n2\nQian Wang (U. Helsinki) – “Changing aromatic properties through stacking”\n\n\n3\nHugo Åström (U. Helsinki) – “Atomic Confinement Potentials”\n\n\n4\nAtte Sillanpää (CSC) – “BioExcel-3 CoE supports the biomolecular simulation community on using HPC”\n\n\n5\nEfstathia Mantzari (Aalto U.) – “Computational studies on the conformational landscape of mussel and barnacle adhesive proteins”\n\n\n6\nArtem Glova (Aalto U.) – “Representation learning for glass transition detection in polymers using simulations”\n\n\n7\nTiia Jacklin (U. Oulu) – “Quantum-mechanical treatment of thermal effects on NMR of buckminsterfullerene: negative thermal expansion\, chemical shift and isotope shifts”\n\n\n8\nVivek Sharma (U. Helsinki) – “A histidine molecular switch in the proton pump of respiratory complex I”\n\n\n9\nFabio Priante (Aalto U.) – “Metadynamics Exploration of Fibronectin 10FNIII Unfolding Pathways”\n\n\n10\nFelix Eurasto (U. Helsinki) – “Machine Learning analysis of GPCR structural data reveals activity classes”\n\n\n11\nOssi Laurila (U. Oulu) – “Path integral molecular dynamics with machine learning models for quantum effects of C60“\n\n\n12\nIzabella Leszczyńska (Jerzy Haber Institute) – “Phase separation process in ternary polyelectrolyte mixtures”\n\n\n13\nLuukas Nikkanen (U. Helsinki) – “NEO calculations need uncontracted electronic basis set for quantum protons”\n\n\n14\nAmiel Abettan (U. Helsinki) – “Structural dynamics of mitochondrial supercomplexes”\n\n\n15\nRichard Jana (Aalto U.) – “Carbon nano tube growth on Fe nano particles”\n\n\n16\nKaveh Farshadfar (Aalto U.) – “Mechanistic Evaluation of the Gold-Catalyzed Heck-Like Reaction: Allylic Deprotonation as a Key Step”\n\n\n17\nYanzhou Wang (Aalto U.) – “Density dependence of thermal conductivity in nanoporous and amorphous carbon with machine-learned molecular dynamics”\n\n\n18\nWilin Julian Sari (U. Helsinki) – “Hydration Mechanisms of Ternary Complex Formation of Dimethyl Sulfide by Hydroxyl Radical via Hydrogen”\n\n\n19\nGabriel Debais (Aalto U.) – “A model for predicting polyelectrolyte self-assembly in solution: effects of pH\, salt concentration\, and mixing ratio”\n\n\n20\nTirthonkor Saikia (U. Helsinki) – “Multiwavelet-based density functional calculations with MRChem and LibXC”\n\n\n21\nMilan Kunnatholy Babu (U. Helsinki) – “NEO-DFT Study of Proton Transfer in DNA Base Pairs”\n\n\n22\nGabriela Wojtan (Jerzy Haber Institute) – “De novo design and molecular dynamics investigation of peptides with inducible β-hairpin conformation inspired by natural structural proteins”\n\n\n23\nAino Nyman (U. Helsinki) – “Structural analysis of mGluR reveals underlying activation mechanism”\n\n\n24\nMax Philipp Holl (Aalto U.) – “Modeling active patterns in electroferrofluids”\n\n\n25\nRinat Nasibullin (U. Helsinki) – “Predicting Intersystem Crossing Rate Constants of Alkoxy-Radical Pairs with Structure-Based Descriptors and Machine Learning”\n\n\n26\nAmir Mahdian (Aalto U.) – “Machine Learning Insights into the Influence of Substituents on Diels-Alder Reaction Kinetics”\n\n\n27\nEmna Cherni (U. Oulu) – “Quantum chemical analysis of electronic properties and structural stability of ansa-aminoborane derivatives”\n\n\n28\nPiotr Sobiecki (U. Oulu) – “Theoretical Study of f-block Single-Molecule Magnets”\n\n\n29\nOuail Zakary (U. Oulu) – “Local E(3)-Equivariant Neural Network Force Field for Modeling Host-Guest Interactions in Xenon-Based Porous Organic Cages”\n\n\n30\nDmitry Tolmachev (Aalto U.) – “Molecular mechanism of solvent dependency of polyelectrolyte complexes glass transition”\n\n\n31\nOndrej Krejci (U. Turku) – “Innovative Approaches to Semiconductor Surface Oxidation Studies Using Active Learning and MLIP”\n\n\n32\nIda Karppinen (U. Helsinki) – “The impact of unimolecular reactions on acyl peroxy radical initiated isoprene oxidation”\n\n\n33\nBhumi Arunkumar Baraiya (U. Jyväskylä) – “Elucidating the Role of Lewis Acid-Base Sites in Aldol Condensation over m-ZrO2(-212) surface”\n\n\n34\nImon Mandal (H.U. Jerusalem) – “Mechanisms of Atmospheric Reactions at Water Surfaces: Determined by Ab Initio Molecular Dynamics”\n\n\n35\nMaria Dimitrova (U. Helsinki) – “Magnetically induced nuclear currents in the torsional conformers of toluene”\n\n\n36\nMario Mäkinen (Aalto U.) – “The Growth Reaction Pathways of Zincone ALD/MLD Hybrid Thin Films: a DFT Study”\n\n\n37\nKourosh Hasheminejad (Aalto U.) – “Exploring odd-even effects in self-assembled monolayers via molecular dynamics”\n\n\n38\nSakshi Jha (Tampere U.) – “NO and NO2 reactions with oxygenated peroxy radicals lead to indistinguishable product compositions: Computational insights from cyclohexene oxidation in presence of NOx“\n\n\n39\nLuka SImsive (U. Helsinki) – “Proton transfer through the E channel of respiratory complex I probed by hybrid QM/MM MD simulations”\n\n\n\nVenue\nThe Computational Chemistry Days 2025 will take place in the main campus of Aalto University\, in the Helsinki metropolitan area. The conference venue is lecture hall 305 (Ke1) in the main building of the School of Chemical Engineering\, Kemistintie 1\, Espoo\, 02150 Finland. \nAalto University is very well connected within the Helsinki metro area. The Otaniemi campus can be reached via metro (“Aalto University” stop) and the light rail (“Maari”\, “Aalto-yliopisto” and “Otaranta” stops\, from west to east). Please visit the website of HSL\, the company operating the public transport system in the Helsinki metro area. This includes buses\, the metro\, trains\, downtown trams\, the light rail\, and some municipal ferry services (e.g.\, to the Suomenlinna fortress island). Public transport in the Helsinki metro area is safe\, clean and reliable. The easiest way to use the public transport system is to download the HSL app on your phone. \nThe Aalto University campus can be reached from Helsinki airport\, e.g.\, by combining the train with the metro (changing at Helsinki’s Central Railway Station). Non-collective public transport options like taxis are also available\, including popular apps like Uber; these are significantly pricier than collective transportations but might be more convenient depending on the situation (e.g.\, if you are in a hurry to reach the airport or train station). \nRegistration\nThe Computational Chemistry Days 2025 is open to all participants within the Finnish computational chemistry community and related fields. The event is free of charge thanks to the support from Aalto University’s Department of Chemistry and Materials Science and the CECAM-FI node. You can register to attend the event until 16 May 2025. To submit an abstract for a poster or oral presentation\, the deadline is 30 April 2025. All the presentations are in English. To register for the event\, please follow this link. Please note that the event has no registration fees but you or your institution needs to cover your travel expenses. \nOrganizers\nThe Computational Chemistry Days 2025 is jointly organized by the four computational chemistry groups at the Department of Chemistry and Materials Science of Aalto University\, led by Dr Miguel Caro (Data-driven Atomistic Simulation\, chair)\, Prof Antti Karttunen (Inorganic Materials Modelling)\, Prof Kari Laasonen (Computational Chemistry) and Prof Maria Sammalkopi (Soft Materials Modelling). \nSponsors\nThe Computational Chemistry Days 2025 are possible\, free of charge\, thanks to the generous support from Aalto University’s Department of Chemistry and Materials Science and the CECAM-FI node.
URL:https://ocamm.fi/event/computational-chemistry-days-2025/
LOCATION:Aalto University\, School of Chemical Engineering\, Kemistintie 1\, Kemistintie 1\, Espoo\, 02150\, Finland
CATEGORIES:Conference
ATTACH;FMTTYPE=image/png:https://ocamm.fi/wp-content/uploads/2025/03/banner.png
ORGANIZER;CN="Miguel Caro":MAILTO:miguel.caro@aalto.fi
END:VEVENT
END:VCALENDAR