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List of works by Daniel Tunega

A theoretical study of adsorption on iron sulfides towards nanoparticle modeling

scientific article published on 08 October 2020

Ab Initio Study of Structure and Interconversion of Native Cellulose Phases

scientific article published on 18 August 2011

Adsorption of the herbicide 4-chloro-2-methylphenoxyacetic acid (MCPA) by goethite.

scientific article

Assessment of ten DFT methods in predicting structures of sheet silicates: importance of dispersion corrections.

scientific article

Cation-π interactions in competition with cation microhydration: a theoretical study of alkali metal cation-pyrene complexes

scientific article

Effect of Polar Environments on the Aluminum Oxide Shell Surrounding Aluminum Particles: Simulations of Surface Hydroxyl Bonding and Charge

scientific article published on 13 May 2016

Experimental and molecular dynamics study on anion diffusion in organically modified bentonite

scholarly article

External surface structure of organoclays analyzed by transmission electron microscopy and X-ray photoelectron spectroscopy in combination with molecular dynamics simulations

scientific article published on 03 June 2016

Fluorination of an Alumina Surface: Modeling Aluminum-Fluorine Reaction Mechanisms

scientific article published on 28 June 2017

Free radical generation in rosmarinic acid investigated by electron paramagnetic resonance spectroscopy.

scientific article published in January 2009

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

scientific article published on 20 January 2009

Interaction between Cellobiose Dehydrogenase and Lytic Polysaccharide Monooxygenase

scientific article published on 15 February 2019

Microhydration of Polymer Electrolyte Membranes: A Comparison of Hydrogen-Bonding Networks and Spectral Properties of Nafion and Bis[(perfluoroalkyl)sulfonyl] Imide

scientific article published on 07 November 2019

Molecular Dynamics Simulations of Water Molecule-Bridges in Polar Domains of Humic Acids

article

Molecular modelling of sorption processes of a range of diverse small organic molecules in Leonardite humic acid

scientific article published on 20 August 2019

Multiple adsorption of NO on cobalt-exchanged chabazite, mordenite, and ferrierite zeolites: a periodic density functional theory study

scientific article published on 01 August 2009

Polarization Effects in Simulations of Kaolinite-Water Interfaces

scientific article published on 12 November 2019

Restructuring of a peat in interaction with multivalent cations: effect of cation type and aging time.

scientific article

Second-degree twinning and dynamic disorder in the crystal structure of deca-dodecasil 3R.

scientific article published on 14 November 2005

Sorption of naphthalene derivatives to soils from a long-term field experiment.

scientific article published on 24 December 2004

Surface structure of organoclays as examined by X-ray photoelectron spectroscopy and molecular dynamics simulations

scholarly article

The stability of the acetic acid dimer in microhydrated environments and in aqueous solution

article

Understanding of bonding and mechanical characteristics of cementitious mineral tobermorite from first principles.

scientific article

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