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Search Items: density functional theory, . hits: 23

** = Publications listed in SCI/SSCI - Journals (published in Web of Science)
* = peer-reviewed publication (not listed in SCI/SSCI)
Only: Full paper/article, Review, Proceedings Paper


** Breslmayr, E; Poliak, P; Pozgajcic, A; Schindler, R; Kracher, D; Oostenbrink, C; Ludwig, R Inhibition of the Peroxygenase Lytic Polysaccharide Monooxygenase by Carboxylic Acids and Amino Acids.

ANTIOXIDANTS-BASEL. 2022; 11(6), 1096 WoS PubMed FullText FullText_BOKU


** Moreno-Rodriguez, D; Jankovic, L; Scholtzova, E; Tunega, D Stability of Atrazine-Smectite Intercalates: Density Functional Theory and Experimental Study.

MINERALS-BASEL. 2021; 11(6), 554 WoS FullText FullText_BOKU

** Tunega, D; Zaoui, A Adsorption of polycyclic aromatic hydrocarbons on FeOOH polymorphs: A theoretical study.

SURF SCI. 2021; 706, 121795 WoS FullText FullText_BOKU


** Du, TS; Quina, FH; Tunega, D; Zhang, JY; Aquino, AJA Theoretical O-CH3 bond dissociation enthalpies of selected aromatic and non-aromatic molecules.

THEOR CHEM ACC. 2020; 139(4), 75 WoS FullText FullText_BOKU

** Georgieva, I; Kersten, M; Tunega, D Molecular modeling of MCPA herbicide adsorption by goethite (110) surface in dependence of pH.

THEOR CHEM ACC. 2020; 139(8), 132 WoS FullText FullText_BOKU

** Guggenberger, M; Hettegger, H; Zwirchmayr, NS; Hosoya, T; Bacher, M; Zaccaron, S; Bohmdorfer, S; Reiter, H; Spitzbart, M; Dietz, T; Eibinger, K; Mahler, AK; Winter, H; Roder, T; Potthast, A; Rosenau, T Degradation of the cellulosic key chromophore 2,5-dihydroxy-[1,4]-benzoquinone (DHBQ) under conditions of chlorine dioxide pulp bleaching: formation of rhodizonate as secondary chromophore-a combined experimental and theoretical study.

CELLULOSE. 2020; 27(7): 3623-3649. WoS FullText FullText_BOKU

** Lie, Y; Pellis, A; Funes-Ardoiz, I; Sampedro, D; Macquarrie, DJ; Farmer, TJ Work-hardening Photopolymer from Renewable Photoactive 3,3'-(2,5-Furandiyl)bisacrylic Acid.

CHEMSUSCHEM. 2020; 13(16): 4140-4150. WoS PubMed FullText FullText_BOKU

** Scholtzova, E; Tunega, D Prediction of mechanical properties of grafted kaolinite - A DFT study.

APPL CLAY SCI. 2020; 193, 105692 WoS FullText FullText_BOKU


** Ridley, MK; Lischka, H; Tunega, D; Aquino, AJA Solvent effect on Al(III) hydrolysis constants from density functional theory.

MOL PHYS. 2019; 117(9-12): 1507-1518. WoS FullText FullText_BOKU


** Hosoya, T; Zwirchmayr, NS; Klinger, KM; Reiter, H; Spitzbart, M; Dietz, T; Eibinger, K; Kreiner, W; Mahler, AK; Winter, H; Roder, T; Potthast, A; Elder, T; Rosenau, T Chromophores in cellulosics, XVIII. Degradation of the cellulosic key chromophore 5,8-dihydroxy-[1,4]-naphthoquinone under conditions of chlorine dioxide pulp bleaching: a combined experimental and theoretical study.

CELLULOSE. 2018; 25(9): 4941-4954. WoS FullText FullText_BOKU


** Kubicki, JD; Tunega, D; Kraemer, S A density functional theory investigation of oxalate and Fe(II) adsorption onto the (010) goethite surface with implications for ligand- and reduction-promoted dissolution.

CHEM GEOL. 2017; 464: 14-22. WoS FullText FullText_BOKU


** Valadbeigi, Y; Farrokhpour, H; Tabrizchi, M Adsorption of small gas molecules on B-36 nanocluster.

J CHEM SCI. 2015; 127(11): 2029-2038. WoS FullText FullText_BOKU


** Aquino, AJA; Tunega, D; Schaumann, GE; Haberhauer, G; Gerzabek, MH; Lischka, H Proton transfer processes in polar regions of humic substances initiated by aqueous aluminum cation bridges: A computational study.

GEODERMA. 2014; 213: 115-123. WoS FullText FullText_BOKU

** Valadbeigi, Y; Farrokhpour, H; Tabrizchi, M Theoretical study on the mechanism and kinetics of atmospheric reactions NH2OH + OOH and NH2CH3 + OOH.

PHYS LETT A. 2014; 378(10): 777-784. WoS FullText FullText_BOKU


** Uto, T; Hosoya, T; Hayashi, S; Yui, T Partial crystalline transformation of solvated cellulose IIII crystals, reproduced by theoretical calculations.

CELLULOSE. 2013; 20(2): 605-612. WoS FullText FullText_BOKU

** Valadbeigi, Y; Farrokhpour, H DFT, CBS-Q, W1BD and G4MP2 Calculation of the Proton and Electron Affinities, Gas Phase Basicities and Ionization Energies of Saturated and Unsaturated Carboxylic Acids (C-1-C-4).

INT J QUANTUM CHEM. 2013; 113(12): 1717-1721. WoS FullText FullText_BOKU


** Sukrat, K; Tunega, D; Aquino, AJA; Lischka, H; Parasuk, V Proton exchange reactions of C2-C4 alkanes sorbed in ZSM-5 zeolite.

THEOR CHEM ACC. 2012; 131(6): WoS FullText FullText_BOKU


** Aquino, AJA; Tunega, D; Schaumann, GE; Haberhauer, G; Gerzabek, MH; Lischka, H The Functionality of Cation Bridges for Binding Polar Groups in Soil Aggregates.

INT J QUANTUM CHEM. 2011; 111(7-8): 1531-1542. WoS FullText FullText_BOKU



CLAYS CLAY MINER. 2010; 58(2): 174-187. WoS FullText FullText_BOKU


** Georgieva, I; Benco, L; Tunega, D; Trendafilova, N; Hafner, J; Lischka, H Multiple adsorption of NO on cobalt-exchanged chabazite, mordenite, and ferrierite zeolites: A periodic density functional theory study.

J CHEM PHYS. 2009; 131(5): WoS PubMed FullText FullText_BOKU

** Severino, JF; Goodman, BA; Kay, CW; Stolze, K; Tunega, D; Reichenauer, TG; Pirker, KF Free radicals generated during oxidation of green tea polyphenols: electron paramagnetic resonance spectroscopy combined with density functional theory calculations..

Free Radic Biol Med. 2009; 46(8):1076-1088 WoS PubMed FullText FullText_BOKU


** Aquino, A.J.A, Tunega, D., Pasalic, H., Haberhauer, G., Gerzabek, M.H., Lischka, H. The thermodynamic stability of hydrogen bonded and cation bridged complexes of humic acid models - A theroretical study.

CHEM PHYS, 349, 69-76; ISSN 0301-0104 WoS FullText FullText_BOKU


** Aquino, A.J., D. Tunega, G. Haberhauer, M.H. Gerzabek and H. Lischka Adsorption of organic substances on broken clay surfaces: a quantum chemical study.

J. Computational Chemistry, 24, 1853-1863 WoS PubMed FullText FullText_BOKU

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