Laboratory of
Chemical Informatics

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Mission Statement

The Laboratory of Chemical Informatics is organized around loosely connected research topics. Our projects tackle various chemical problems with the intensive application of informatics and computational methods. The studied systems cover a wide range in size, complexity and function from isolated gas phase molecules, small and medium sized molecular clusters, simple solvent models and crystalline structures to large, biologically relevant molecules. The methods of the investigations in the laboratory include various level electronic structure calculations, Monte Carlo simulations, classical and quantum molecular dynamics simulations. The group members are also active in the development of the applied techniques, both the methodology and the algorithms.



Dr. Túri László
Prof. Túri's research focuses on the developments of classical and quantum mechanical force fields, the development of mixed quantum-classical molecular dynamics algorithms, and the molecular dynamics investigations of various electron transfer processes. His most active research area is to simulate and rationalize the physical properties of excess electrons in various polar solvents, water, ammonia and methanol. This system also serves as a toy model for the more general research directions of his group, quantum dynamics modeling of ground and excited states and chemical reactivity.

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Dr. Baranyai András
Prof. Baranyai's research revolves around computer simulations of condensed phases; order-disorder problems in condensed phases; equilibrium and nonequilibrium thermodynamics; transport properties of liquids; classical aspects of chaos and irreversibility; ice and water. Most recently he developed a new water model, BK3. He carries out demanding calculations for several anomalous properties of water using this model and also develops numerical technology for the simulations.

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Dr. Farkas Ödön
Dr. Farkas' research activity includes the following topics: Coordinate systems and optimization methods for modeling large molecules. Numerical methods and program development in the field of geometry optimization. Conformational analysis by computational methods. Conformational analysis by chiroptical methods. Distance geometry problems in chemical structure determination. Application of theoretical methods for solving problems of chemical interests.

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Dr. Tóth Gergely
Gergely Tóth's scientific interest focuses on the application and development of chemometrics and classical mechanical simulation methods. He is active in the organization of chemical higher education at institutional, national and European levels.

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Borgis, D.; Rossky, P. J.; Turi, L.; Electronic Excited State Lifetimes of Anionic Water Clusters: Dependence on Charge Solvation Motif JOURNAL OF PHYSICAL CHEMISTRY LETTERS 8:(10) pp. 2304-2309 (2017)


Szekely, E.; Varga, I. K.; Baranyai, A.; Tetrahedrality and hydrogen bonds in water JOURNAL OF CHEMICAL PHYSICS 144:(22) Paper 224502. (2016)
Pohl, G.; Mones, L.; Turi, L.; Excess electrons in methanol clusters: Beyond the one-electron picture JOURNAL OF CHEMICAL PHYSICS 145:(16) Paper 164313. (2016)
Turi, L.; On the applicability of one-and many-electron quantum chemistry models for hydrated electron clusters JOURNAL OF CHEMICAL PHYSICS 144:(15) Paper 154311. (2016)


Turi, L.; Hydrated electrons in water clusters: Inside or outside, cavity or noncavity? JOURNAL OF CHEMICAL THEORY AND COMPUTATION 11:(4) pp. 1745-1755. (2015)
Weiser, D. ; Bencze, L. C.; Banoczi, G.; Ender, F.; Kiss, R.; Kokai, E.; Szilagyi, A.; Vertessy, B. G.; Farkas, O.; Paizs, C.; Poppe, L.; Phenylalanine Ammonia-Lyase-Catalyzed Deamination of an Acyclic Amino Acid: Enzyme Mechanistic Studies Aided by a Novel Microreactor Filled with Magnetic Nanoparticles, CHEMBIOCHEM 16, 2283-2288 (2015)


Bakó, I.; Pálinkás, G.; Grósz, T.; Bálint, S.; Tóth, G.; Radnai, T. A new approach to the determination of the uncertainty in neutron diffraction experiments with isotopic substitution method JOURNAL OF MOLECULAR LIQUIDS 198, 5-10 (2014)
Turi, L.; Hydration dynamics in water clusters via quantum molecular dynamics simulations JOURNAL OF CHEMICAL PHYSICS 140, 204317 (2014)
Kiss, P. T.; Baranyai, A.; A new polarizable force field for alkali and halide ions JOURNAL OF CHEMICAL PHYSICS 141, 11450 (2014)
Kiss, P. T.; Baranyai, A.; Anomalous properties of water predicted by the BK3 model JOURNAL OF CHEMICAL PHYSICS 140, 15450 (2014)
Kiss, P. T.; Sega, M.; Baranyai, A. Efficient Handling of Gaussian Charge Distributions: An Application to Polarizable Molecular Models JOURNAL OF CHEMICAL THEORY AND COMPUTATION 10, 5513-5519 (2014)


Tóth, G.; Bodai, Z.; Héberger, K.; Estimation of influential points in any data set from coefficient of determination and its leave-one-out cross-validated counterpart JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN 27, 837-844 (2013)
Jakli, I.; Csizmadia, I. G.; Fejer, S. N.; Farkas, O.; Viskolcz, B.; Jensen, S. J. K.; Perczel, A.; Helix compactness and stability: Electron structure calculations of conformer dependent thermodynamic functions, CHEMICAL PHYSICS LETTERS 563, 80-87 (2013)
Kiss, P. T.; Baranyai, A.; A systematic development of a polarizable potential of water JOURNAL OF CHEMICAL PHYSICS 138, 20450 (2013)
Kiss, P. T.; Baranyai, A. Estimation of the Thermodynamic Limit of Overheating for Bulk Water from Interfacial Properties INTERNATIONAL JOURNAL OF THERMOPHYSICS 34, 2053-2064 (2013)


Invitation /November 18, 2016 /
Interested students are welcome in the group. We offer various B.Sc., M.Sc. and Ph.D. research topics. Please, contact the group members.
Research report of the group /January 31, 2016 /
The research report of the group for the period 2012-2015 was accepted by the Institute of Chemistry. The report can be downloaded from here
A Feature article
An introductory article in the Magyar Kémiai Folyóirat (Hungarian Chemistry Journal, in Hungarian)