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Computer Simulations in Condensed Phases: from Basic Principles to Applications
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Here you can view and search the projects funded by NKFI since 2004
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List of publications |
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R. Lasfar, G. Tóth: The difference of model robustness assessment using crossvalidation and bootstrap methods, J Chemometrics, publikálásra elfogadva, 2024 | Baranyi Bence, Turi László: Ab Initio Molecular Dynamics Simulations of Solvated Electrons in Ammonia Clusters, JOURNAL OF PHYSICAL CHEMISTRY B 124: (33) pp. 7205-7216., 2020 | Baranyi Bence, Turi László: Excess electron solvation in ammonia clusters, JOURNAL OF CHEMICAL PHYSICS 151: (20) 204304, 2019 | Mones Letif, Pohl Gábor, Turi László: Ab initio molecular dynamics study of solvated electrons in methanol clusters, PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20: (45) pp. 28741-28750., 2018 | B. Baranyi, L. Mones, G. Pohl and L. Turi: Excess Electrons in Water, Methanol and Ammonia Clusters, 12th European Conference on Computational and Theoretical Chemistry (EUCO-CTC 2019), konferencia előadás, 2019 | B. Baranyi and L. Turi: Excess electron solvation in ammonia clusters, submitted for publication, 2019 | L. Turi, J. Rodriguez, and D. Laria: Combined Effects from Solvation and Nuclear Quantum Fluctuations on Autoionization Mechanisms in Aqueous Clusters, submitted for publication, 2019 | A. Baranyai: Alkali halide force fields: a search for an acceptable compromise, Journal of Molecular Liquids, accepted for publication, 2019 | I. Bakó, J. Daru, Sz. Pothoczki, L. Pusztai, and K. Hermansson: Effects of H-bond asymmetry on the electronic properties of liquid water – An AIMD analysis, Journal of Molecular Liquids 293 111579, 2019 | L. Mones, G. Pohl, and L. Turi: Ab initio molecular dynamics study of solvated electrons in methanol clusters, Physical Chemistry Chemical Physics, 20, 28741-28750, 2018 | B. Baranyi and L. Turi: Excess electron solvation in ammonia clusters, Journal of Chemical Physics, 151, 204304, 2019 | L. Turi, J. Rodriguez, and D. Laria: Combined Effects from Solvation and Nuclear Quantum Fluctuations on Autoionization Mechanisms in Aqueous Clusters, Journal of Physical Chemistry B, 124, 2198-2208, 2020 | A. Baranyai: Alkali halide force fields: a search for an acceptable compromise, Journal of Molecular Liquids, 297, 11762, 2020 | G. Tóth, P. Király, and D. Kovács: Effect of variable allocation on validation and optimality parameters and on cross-optimization perspectives, Chemometrics and Intelligent Laboratory Systems, 204, 104106, 2020 | B. Baranyi, and L. Turi: Ab Initio Molecular Dynamics Simulations of Solvated Electrons in Ammonia Clusters, Journal of Physical Chemistry B, 124, 7205-7216, 2020 | D. Kovács, P. Király, and G. Tóth: Sample-size dependence of validation parameters in linear regression models and in QSAR, SAR and QSAR in Environmental Research, 32:4, 247-268, 2021 | A. Baranyai: Alkali halide force fields: Utilizing the melting temperature, Journal of Molecular Liquids, 343, 117575, 2021 | P. Király, R. Kiss, D. Kovács, A. Ballaj and G. Tóth: The Relevanceof Goodness-of-fit, Robustness and Prediction Validation Categoriesof OECD-QSAR Principles with Respect to Sample Size and Model Type, Mol.Inf. 41, 2200072, 2021 | A. Baranyai: Alkali halide force fields: Search for versatility, J. Molec.Liq., 362, 119788, 2022 | L. Mones, G. Pohl, and L. Turi: Ab initio molecular dynamics study of solvated electrons in methanol clusters, Physical Chemistry Chemical Physics, 20, 28741-28750, 2018 | A. Baranyai: Self-diffusion of water in the presence of alkali halide ions, Hungarian Journal of Industry and Chemistry, 51, 67, 2023 | R. Lasfar, G. Tóth: Patch seriation to visualize data and model parameters., J Cheminform 15, 78, 2023 | R. Lasfar, G. Tóth: The difference of model robustness assessment using cross-validation and bootstrap methods, Conferentia Chemometrica , Sopron 10-13 September, 2023, poster, 2023 | G. Tóth, R. Lasfar: Validálás bootstrappel vagy keresztellenőrzéssel?, KeMoMo workshop, Szeged, 2023. május 18-19. előadás, 2023 | Z. Tohidi Nafe, B. Baranyi, L. Turi: Theoretical Investigation of the Excitation Energy Distribution Among the Pigments in the Light Harvesting CP29 Complex, Working Group Meeting, Reaction Kinetics and Photochemistry Working Group of MTA, lecture, 2023 | Pettitt B. Montgomery, Schwartz Benjamin J., Sterpone Fabio, Túri László, Willard Adam P.: Tribute to Peter J. Rossky, JOURNAL OF PHYSICAL CHEMISTRY B 124: (47) pp. 10591-10593., 2020 | L. Turi, B. Baranyi, Á. Madarász: Nuclear quantum effects in the spectra of hydrated electron and water cluster anions, J. Chem. Theory Comput., submitted for publication, 2024 |
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