Tunega, Daniel - 天津大学 - 药物科学与技术学院

个人简介

Education Experience： 1988-1991 Ph. D. Slovak Academy of Sciences, Bratislava, Slovakia 1999-2004 Postdoctoral AIT Seibersdorf, University of Vienna Professional Experience： 1992-1998 Research Scientist Slovak Academy of Sciences, Bratislava, Slovakia 1999-2004 Postdoctoral fellow AIT Seibersdorf, University of Vienna 2005-2007 Senior Scientist University of Vienna 2008- Associate Professor Univ. of Natural Resources and Life Sciences, Vienna, Austria

研究领域

我们的研究涵盖了广泛的分子建模方法（从基于力场到量子化学）在材料化学、环境化学、土壤化学和地球化学领域的应用。特别是，研究的重点是 a）研究有机和生物有机粘土等杂化材料，b）了解土壤有机质（SOM）等复杂部分的结构、组成和性质，c）揭示有机污染物（包括农用化学品）与 SOM 和与环境和土壤科学相关的矿物质相互作用的机制，d）旨在描述分子水平界面过程的固液界面建模 e）研究各种矿物的结构、电子结构、物理化学性质和机械性能，包括铝硅酸盐和Fe/Al（氢）氧化物和硫化物。

近期论文

查看导师新发文章（温馨提示：请注意重名现象，建议点开原文通过作者单位确认）

A theoretical adsorption study of the inner‐core and outer‐core hydrated alkali metal cation–circumcoronene complexes International Journal of Quantum Chemistry 2023-12-15 | Journal article DOI: 10.1002/qua.27100 CONTRIBUTORS: Ivelina Georgieva; Daniel Tunega; Adelia J. A. Aquino; Hans Lischka Intrinsic Effects of Sulfidation on the Reactivity of Zero-Valent Iron With Trichloroethene: A DFT Study The Journal of Physical Chemistry C 2023-11-02 | Journal article DOI: 10.1021/acs.jpcc.3c04459 CONTRIBUTORS: Miroslav Brumovský; Daniel Tunega Advanced materials based on montmorillonite modified with poly(ethylenimine) and poly(2-methyl-2-oxazoline): Experimental and DFT study Colloids and Surfaces A: Physicochemical and Engineering Aspects 2023-02 | Journal article DOI: 10.1016/j.colsurfa.2022.130784 CONTRIBUTORS: Jana Madejová; Martin Barlog; Michal Slaný; Sanam Bashir; Eva Scholtzová; Daniel Tunega; Ľuboš Jankovič Wettability of siloxane surfaces assessed by molecular dynamics, contact angle determination, and X-ray photoelectron spectroscopy Applied Surface Science 2023-02 | Journal article DOI: 10.1016/j.apsusc.2022.155680 CONTRIBUTORS: Daniel Tunega; Roland Šolc; Peter Grančič; Martin H. Gerzabek; Marc-Oliver Goebel; Georg Guggenberger; Jörg Bachmann; Susanne K. Woche On the Nature of Hydrophobic Organic Compound Adsorption to Smectite Minerals Using the Example of Hexachlorobenzene-Montmorillonite Interactions Minerals 2023-02-16 | Journal article DOI: 10.3390/min13020280 CONTRIBUTORS: Peter Grančič; Leonard Böhm; Martin H. Gerzabek; Daniel Tunega Adsorption and exchange reactions of iodine molecules at the alumina surface: modelling alumina-iodine reaction mechanisms Physical Chemistry Chemical Physics 2022 | Journal article DOI: 10.1039/D1CP05924F CONTRIBUTORS: Kelsea K. Miller; Armando de Rezende; Adelia J. A. Aquino; Daniel Tunega; Michelle L. Pantoya Density Functional Theory Analysis Identifying the Mechanism for Ignition Sensitivity of Ammonium Periodate Compared with Ammonium Perchlorate The Journal of Physical Chemistry C 2022-12-29 | Journal article DOI: 10.1021/acs.jpcc.2c06117 CONTRIBUTORS: Armando de Rezende; Michelle L. Pantoya; Daniel Tunega; Brian Fuchs; Andrew R. Demko; Adelia J. A. Aquino Machine Learning for Designing Mixed Metal Halides for Efficient Ammonia Separation and Storage The Journal of Physical Chemistry C 2022-07-28 | Journal article DOI: 10.1021/acs.jpcc.2c02586 CONTRIBUTORS: Armando de Rezende; Mahdi Malmali; Pavlo O. Dral; Hans Lischka; Daniel Tunega; Adelia J. A. Aquino Iron Nitride Nanoparticles for Enhanced Reductive Dechlorination of Trichloroethylene Environmental Science & Technology 2022-04-05 | Journal article DOI: 10.1021/acs.est.1c08282 CONTRIBUTORS: Miroslav Brumovský; Jana Oborná; Vesna Micić; Ondřej Malina; Josef Kašlík; Daniel Tunega; Miroslav Kolos; Thilo Hofmann; František Karlický; Jan Filip On the Adsorption Mechanism of Humic Substances on Kaolinite and Their Microscopic Structure Minerals 2021-10 | Journal article | Author DOI: 10.3390/min11101138 CONTRIBUTORS: Edgar Galicia-Andrés; Chris Oostenbrink; Martin Gerzabek; Daniel Tunega Hydrophobicity and Charge Distribution Effects in the Formation of Bioorganoclays Minerals 2021-10-08 | Journal article DOI: 10.3390/min11101102 CONTRIBUTORS: Peter Grančič; Daniel Tunega On glyphosate–kaolinite surface interactions. A molecular dynamic study European Journal of Soil Science 2021-05 | Journal article DOI: 10.1111/ejss.12971 CONTRIBUTORS: Edgar Galicia‐Andrés; Daniel Tunega; Martin H. Gerzabek; Chris Oostenbrink Stability of Atrazine–Smectite Intercalates: Density Functional Theory and Experimental Study Minerals 2021-05-24 | Journal article DOI: 10.3390/min11060554 CONTRIBUTORS: Daniel Moreno-Rodríguez; Ľuboš Jankovič; Eva Scholtzová; Daniel Tunega Adsorption of polycyclic aromatic hydrocarbons on FeOOH polymorphs: A theoretical study Surface Science 2021-04 | Journal article DOI: 10.1016/j.susc.2020.121795 CONTRIBUTORS: Daniel Tunega; Ali Zaoui Regulating magnesium combustion using surface chemistry and heating rate Combustion and Flame 2021-04 | Journal article DOI: 10.1016/j.combustflame.2020.12.024 CONTRIBUTORS: Islam Shancita; Neil G. Vaz; Guilherme D. Fernandes; Adelia J.A. Aquino; Daniel Tunega; Michelle L. Pantoya Reaction mechanism for fluorination reactions with hydroxylated alumina sites: Pathways promoting aluminum combustion The Journal of Chemical Physics 2021-03-14 | Journal article DOI: 10.1063/5.0040189 CONTRIBUTORS: Daniel Tunega; Michelle L. Pantoya; Reed Nieman; Hans Lischka; Adelia J. A. Aquino Insights on the Structural and Dynamic Properties of Corundum–Water Interfaces from First-Principle Molecular Dynamics The Journal of Physical Chemistry C 2021-01-14 | Journal article DOI: 10.1021/acs.jpcc.0c06554 CONTRIBUTORS: Moira K. Ridley; Daniel Tunega A theoretical study of adsorption on iron sulfides towards nanoparticle modeling Physical Chemistry Chemical Physics 2020 | Journal article DOI: 10.1039/D0CP02988B CONTRIBUTORS: Miroslav Kolos; Daniel Tunega; František Karlický Adsorption process of polar and nonpolar compounds in a nanopore model of humic substances European Journal of Soil Science 2020-09 | Journal article DOI: 10.1111/ejss.12865 CONTRIBUTORS: Daniel Tunega; Martin H. Gerzabek; Georg Haberhauer; Hans Lischka; Roland Solc; Adelia J. A. Aquino Molecular modelling of sorption processes of a range of diverse small organic molecules in Leonardite humic acid European Journal of Soil Science 2020-09 | Journal article DOI: 10.1111/ejss.12868 CONTRIBUTORS: Drazen Petrov; Daniel Tunega; Martin H. Gerzabek; Chris Oostenbrink Molecular modeling of MCPA herbicide adsorption by goethite (110) surface in dependence of pH Theoretical Chemistry Accounts 2020-08 | Journal article DOI: 10.1007/s00214-020-02646-4 CONTRIBUTORS: Ivelina Georgieva; Michael Kersten; Daniel Tunega Stress-altered aluminum powder dust combustion Journal of Applied Physics 2020-05-07 | Journal article DOI: 10.1063/5.0002737 CONTRIBUTORS: Alan Williams; I. Shancita; Neil G. Vaz; Thao Tran-Ngo; Andrew Demko; Igor Altman; Kevin J. Hill; Daniel Tunega; Adelia J. A. Aquino; Michelle L. Pantoya Mechanical and Bonding Behaviors Behind the Bending Mechanism of Kaolinite Clay Layers The Journal of Physical Chemistry C 2020-04-02 | Journal article DOI: 10.1021/acs.jpcc.9b11274 CONTRIBUTORS: Daniel Tunega; Ali Zaoui Density functional theory study of the stability of the tetrabutylphosphonium and tetrabutylammonium montmorillonites Clay Minerals 2019 | Journal article DOI: 10.1180/clm.2019.5 EID: 2-s2.0-85065204259 CONTRIBUTORS: Scholtzová, E.; Tunega, D. Effect of Hydration on Promoting Oxidative Reactions with Aluminum Oxide and Oxyhydroxide Nanoparticles Journal of Physical Chemistry C 2019 | Journal article DOI: 10.1021/acs.jpcc.9b02663 EID: 2-s2.0-85067390919 CONTRIBUTORS: Shancita, I.; Campbell, L.L.; Wu, C.-C.; Aquino, A.J.A.; Walck, S.D.; Tunega, D.; Pantoya, M.L.