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Daniel Tunega

Daniel Tunega

D-Index & Metrics

Chemistry

D-Index
42
Citations
5648
World Ranking
17606
National Ranking
121

Overview

Daniel Tunega is affiliated with BOKU University in Austria and contributes significantly to research in the fields of Engineering and Materials Science. Their work spans numerous subfields including Biomaterials, Biomedical Engineering, Civil and Structural Engineering, Materials Chemistry, and Renewable Energy, Sustainability and the Environment.

Their research addresses various topics such as clay minerals and soil interactions, environmental remediation with nanomaterials, iron oxide chemistry and applications, soil and unsaturated flow, energetic materials and combustion, soil carbon and nitrogen dynamics, and adsorption and biosorption for pollutant removal.

Notable recent publications by Daniel Tunega include:

  • Mechanical and Bonding Behaviors Behind the Bending Mechanism of Kaolinite Clay Layers, 2020, The Journal of Physical Chemistry C
  • Iron Nitride Nanoparticles for Enhanced Reductive Dechlorination of Trichloroethylene, 2022, Environmental Science & Technology
  • Soil organic matter stabilization at molecular scale: The role of metal cations and hydrogen bonds, 2021, Geoderma
  • Edge-Site-Free and Topological-Defect-Rich Carbon Cathode for High-Performance Lithium-Oxygen Batteries, 2023, Advanced Science
  • Iron nitride nanoparticles for rapid dechlorination of mixed chlorinated ethene contamination, 2022, Journal of Hazardous Materials

Daniel Tunega frequently collaborates with other researchers, including Eva Scholtzová, Adélia J. A. Aquino, Martin H. Gerzabek, Miroslav Brumovský, and Peter Grančič. These collaborations have resulted in a number of joint publications.

The scientist has published extensively in several venues, with repeated contributions to:

  • The Journal of Physical Chemistry C
  • Zenodo (CERN European Organization for Nuclear Research)
  • Minerals
  • Applied Clay Science
  • SSRN Electronic Journal

Best Publications

  • Wettability of kaolinite (001) surfaces — Molecular dynamic study

    Roland Šolc;Martin H. Gerzabek;Hans Lischka;Daniel Tunega;Daniel Tunega

  • Solvent Effects on Hydrogen BondsA Theoretical Study

    Adélia J. A. Aquino;Daniel Tunega;Georg Haberhauer;Martin H. Gerzabek

  • Ab Initio Molecular Dynamics Study of a Monomolecular Water Layer on Octahedral and Tetrahedral Kaolinite Surfaces

    Daniel Tunega;Martin H. Gerzabek;Hans Lischka

  • Assessment of ten DFT methods in predicting structures of sheet silicates: Importance of dispersion corrections

    Daniel Tunega;Tomáš Bučko;Ali Zaoui

  • Theoretical study of adsorption sites on the (001) surfaces of 1:1 clay minerals

    Daniel Tunega;Georg Haberhauer;Martin H. Gerzabek;Hans Lischka

  • Upper Limit of the O−H···O Hydrogen Bond. Ab Initio Study of the Kaolinite Structure

    L. Benco;D. Tunega;J. Hafner;H. Lischka

  • The interplay of skeletal deformations and ultrafast excited-state intramolecular proton transfer: Experimental and theoretical investigation of 10-hydroxybenzo[ h]quinoline

    Christian Schriever;Mario Barbatti;Kai Stock;Adélia J.A. Aquino

  • Ab initio molecular dynamics study of adsorption sites on the (001) surfaces of 1:1 dioctahedral clay minerals

    Daniel Tunega;Lubomir Benco;Georg Haberhauer;Martin H. Gerzabek

  • Molecular Dynamics Simulations of the Standard Leonardite Humic Acid: Microscopic Analysis of the Structure and Dynamics

    Drazen Petrov;Daniel Tunega;Martin H. Gerzabek;Chris Oostenbrink

  • Orientation of OH groups in kaolinite and dickite: Ab initio molecular dynamics study

    L. Benco;L. Benco;D. Tunega;D. Tunega;J. Hafner;H. Lischka

  • Iron Nitride Nanoparticles for Enhanced Reductive Dechlorination of Trichloroethylene

    Unknown

  • Free radicals generated during oxidation of green tea polyphenols: electron paramagnetic resonance spectroscopy combined with density functional theory calculations.

    Joyce Ferreira Severino;Bernard A. Goodman;Christopher W.M. Kay;Klaus Stolze

  • Glass formation and structure in the system Cu2OP2O5MoO3

    Miroslav Jamnický;Peter Znášik;Daniel Tunega;Malcolm D. Ingram

  • Structural and spectroscopic characterization of ettringite mineral -combined DFT and experimental study

    Eva Scholtzová;Lenka Kucková;Jozef Kožíšek;Daniel Tunega;Daniel Tunega

  • Density functional theory (DFT) study of the hydration steps of Na+/Mg2+/Ca2+/Sr2+/Ba2+-exchanged montmorillonites.

    Abid Berghout;Daniel Tunega;Daniel Tunega;Ali Zaoui

  • Theoretical study of interactions of dickite and kaolinite with small organic molecules

    Andrea Michalková;Daniel Tunega;Ladislav Turi Nagy

  • Stabilizing Capacity of Water Bridges in Nanopore Segments of Humic Substances: A Theoretical Investigation

    Adélia J. A. Aquino;Daniel Tunega;Gabriele E. Schaumann;Georg Haberhauer

  • The performance of the explicitly correlated coupled cluster method. I. The four‐electron systems Be, Li−, and LiH

    Jozef Noga;Daniel Tunega;Wim Klopper;Werner Kutzelnigg

  • Theoretical Study of Properties of Goethite (α-FeOOH) at Ambient and High-Pressure Conditions

    Daniel Tunega

  • Interaction of the 2,4-dichlorophenoxyacetic acid herbicide with soil organic matter moieties : a theoretical study

    A. J. A. Aquino;D. Tunega;G. Haberhauer;M. H. Gerzabek

  • Response of sorption processes of MCPA to the amount and origin of organic matter in a long‐term field experiment

    G. Haberhauer;L. Pfeiffer;M. H. Gerzabek;H. Kirchmann

  • Assessment of ten DFT methods in predicting structures of sheet silicates:importance of dispersion corrections, The Journal of Chemical Physics137, 114105 (2012).

    D. Tunega;T. Bucko;Ali Zaoui

Frequent Co-Authors

Adelia J. A. Aquino
Adelia J. A. Aquino Texas Tech University
Hans Lischka
Hans Lischka Texas Tech University
Martin H. Gerzabek
Martin H. Gerzabek BOKU University
Georg Haberhauer
Georg Haberhauer BOKU University
Gabriele E. Schaumann
Gabriele E. Schaumann Technical University of Kaiserslautern
Chris Oostenbrink
Chris Oostenbrink BOKU University
Michelle L. Pantoya
Michelle L. Pantoya Texas Tech University
Jürgen Hafner
Jürgen Hafner University of Vienna
Georg Guggenberger
Georg Guggenberger University of Hannover
Roland Resel
Roland Resel Graz University of Technology

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