Publications
2017
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)
2016
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)
2015
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)
2014
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)
2013
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)