IMTEC 2026, a free-of-charge online event:
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Design and synthesis of functional materials and biologically active compounds
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Investigation of physico-chemical properties (optical, magnetic etc.)
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Computational approaches to new compounds with potential application
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Modern approaches in drug discovery
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Integration of AI-driven tools into the design process
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Development of efficient and sustainable catalytic methods for the synthesis of chiral and biologically relevant compounds and compounds with potential pharmaceutical applications
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Environmentally friendly methods for the determination and speciation of metals and metalloids
The IMTEC 2026 meeting is a free-of-charge, online event. We invite researchers of all stages of career to participate in the Meeting. In particular, we welcome active contributions from young researchers - see the General Information section for more info on the Short Talks and Posters!
The IMTEC 2026, International Meeting on Theoretical and Experimental Chemistry: How to Design and Study New Compounds with Potential Application, aims at bringing together chemists from experimental and theoretical fields, so that the current state of the molecular design is revealed. The graphics above is the statement of our mission: we recognize how the experiment provides ample data which can be rationalized, used in molecular design and directed towards predictive models. Then, new structures can be obtained to verify and improve the framework of molecular design.
Design of Biologically Active Compounds
The discovery of biologically active compounds is a rapidly evolving and highly interdisciplinary area of modern chemistry. It brings together theoretical modelling, chemical synthesis, and biological evaluation to better understand how molecular structure influences function. Computational tools including molecular modelling, quantum chemical calculations, molecular docking, molecular dynamics simulations, and machine-learning approaches allow researchers to explore the properties, stability, and potential biological activity of new compounds before they are synthesised. By revealing the structural features that govern potency, selectivity, and interactions with molecular targets, these methods make the design process more efficient and focused.
Nevertheless, computational predictions must be supported by experimental evidence. Synthetic chemistry provides access to the proposed molecules, while analytical and biological studies confirm their identity, purity, activity, safety, and mechanism of action. The close integration of theoretical and experimental research is therefore essential for establishing meaningful for SAR and accelerating the development of innovative compounds for applications in medicine, biotechnology and related fields. This meeting will provide a platform for researchers from both areas to share recent advances, discuss emerging challenges, and build collaborations aimed at designing and investigating functional molecular systems.
Functional materials based on coordination compounds
A significant focus of the conference will be placed on the design, synthesis and characterization of functional materials based on coordination compounds. Such materials are of growing importance in modern science and technology, as their tunable structural and electronic properties enable the development of systems with tailored magnetic, optical, electronic, catalytic and biological functionalities. In particular, coordination compounds containing transition-metal and lanthanide ions, radical centers, as well as mono- and polynuclear architectures, provide versatile platforms for controlling and combining different physical and chemical properties at the molecular level. Their potential applications range from molecular magnetism, magnetic data storage, spintronics and sensing to catalysis, energy-related technologies and biomedicine.
An important aspect of the rational development of such materials is the integration of experimental and computational approaches. Modern computational methods, including DFT and ab initio approaches, provide valuable insight into electronic structure, metal–ligand interactions, magnetic coupling, excited states and structure–property relationships. Computational modelling can therefore support the prediction of molecular properties and guide the selection and modification of metal centers and ligands before experimental synthesis. Combined with structural, spectroscopic and magnetic characterization, these approaches enable a deeper understanding of the factors governing material functionality and facilitate the rational design of new compounds and materials with targeted properties.
The conference will therefore provide a platform for discussing how the synergy between synthetic chemistry, experimental characterization and computational modelling can contribute to the development of next-generation functional materials and translate molecular-level design into technologically relevant properties and applications.
Computational approaches in the studies of new compounds: Atomistic modelling
Computational approaches to the design and study of properties of materials and bioactive compounds include atomistic modelling, a term broader in scope than "quantum-chemical calculations". Large systems often require the time-resolved description provided by molecular dynamics, frequently with classical force fields. On the other end of the scale, accurate rendering of such phenomena as weak intermolecular interactions (important for self-assembly, comprising hydrogen bonds, halogen bonds and their analogues, dispersion forces etc.), magnetic properties (magnetization, coupling constants) requires strict quantum-chemical approach, often beyond the DFT level. The Conference will be a place for discussion of all the aspects of atomistic modelling, from single-molecule approach to molecular dynamics of biological membranes.
DFT and Chemical Reactivity
Density Functional Theory (DFT) is one of the most powerful and widely applied tools in modern theoretical chemistry, providing valuable insight into molecular structure, electronic properties, energetics, and reactivity. This meeting welcomes contributions focused on the development and application of DFT methods to diverse chemical systems, including organic and inorganic molecules, transition metal complexes, catalytic processes, functional materials, and biologically relevant compounds. Particular attention will be given to advances in exchange correlation functionals, solvation models, dispersion corrections, and computational protocols that improve the accuracy and predictive value of theoretical studies.
The meeting also encourages research in conceptual density functional theory and the theoretical investigation of chemical reaction mechanisms. Studies employing descriptors such as electronegativity, chemical hardness, softness, electrophilicity, and nucleophilicity are especially welcome, as they help explain and predict molecular reactivity and selectivity. Contributions addressing reaction pathways, intermediates, transition states, activation barriers, catalytic cycles, and solvent effects will provide essential molecular level understanding of chemical transformations. By connecting computational predictions with experimental evidence, this session aims to promote deeper insight into chemical processes and support the rational design of more efficient, selective, and sustainable functional compounds.
Bioinformatics and AI-driven tools
Bioinformatics tools, including the AI-driven protocols, have become important in recent years due to the rapid increase in the quality of AI models. It is nowadays possible to leverage structural bioinformatics, molecular docking, and virtual screening to drive the discovery of novel therapeutic candidates through computational drug design and molecular modeling. This fact is related not only to the biochemical applications. Integrating artificial intelligence and machine learning allows us to predict the magnetic properties of transition-metal complexes. Ultimately, by combining experimental analysis with advanced theoretical interpretation, it should be possible to enhance the rational design and investigation of functional molecular systems. These topics will be represented during the Conference.
Solvothermal synthesis of coordination polymers
The advanced solvothermal synthesis of coordination polymers is fascinating due to the resulting structural diversity of the formed species and vast opportunities to design new functional magnetic materials. Physicochemical properties of these coordination polymers result from a combination of synthesis conditions and properties of simple, well-known precursors. This generates the possibility to model the electrical, magnetic, and optical properties of coordination polymers. Solvothermal synthesis, including the protocols with elevated pressure, will be represented among the discussed topics.
