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List of works by Matthias Krack

Analysis of the U L 3 -edge X-ray absorption spectra in UO 2 using molecular dynamics simulations

CO2 Capture and Conversion on Rutile TiO2(110) in the Water Environment: Insight by First-Principles Calculations

scientific article

Coexistence of tetrahedral- and octahedral-like sites in amorphous phase change materials

article by S. Caravati et al published 22 October 2007 in Applied Physics Letters

Combined XAFS Spectroscopy and Ab Initio Study on the Characterization of Iron Incorporation by Montmorillonite

scientific article published on 09 August 2017

Density Oscillations in a Nanoscale Water Film on Salt: Insight from Ab Initio Molecular Dynamics

scientific article published on 13 June 2008

Dynamically disordered hydrogen bonds in the hureaulite-type phosphatic oxyhydroxide Mn5[(PO4)2(PO3(OH))2](HOH)4

scientific article published on 2 March 2022

Effects of stoichiometry on the defect clustering in uranium dioxide.

scientific article

First-principles study of crystalline and amorphous Ge2Sb2Te5and the effects of stoichiometric defects ⬇️

scientific article published on June 24, 2009

First-principles study of nitrogen doping in cubic and amorphous Ge2Sb2Te5

scientific article published on 15 June 2011

Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes

article

Interfacial water: A first principles molecular dynamics study of a nanoscale water film on salt

scientific article published on 01 June 2009

Interpretation of the U L3-edge EXAFS in uranium dioxide using molecular dynamics and density functional theory simulations

scholarly article by Dmitry Bocharov et al published May 2016 in Journal of Physics: Conference Series

Isobaric-isothermal monte carlo simulations from first principles: application to liquid water at ambient conditions

scientific article published in September 2005

Linking atomic and mesoscopic scales for the modelling of the transport properties of uranium dioxide under irradiation

Liquid Water from First Principles: Investigation of Different Sampling Approaches

article by I-Feng W. Kuo et al published August 2004 in Journal of Physical Chemistry

Prebiotic NH3 Formation: Insights from Simulations

scientific article published on 02 February 2016

Probing the mechanical properties of hybrid inorganic-organic frameworks: a computational and experimental study

scientific article published on 01 August 2010

Pyrite in contact with supercritical water: the desolation of steam

scientific article published on 01 July 2015

Simulating fluid-phase equilibria of water from first principles

scientific article published in January 2006

Solvation states of HCl in mixed ether:acid crystals: a computational study

scientific article published on 01 December 2004

Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car-Parrinello-like Approach

scientific article published on 9 January 2009

Superionic Conduction in Substoichiometric LiAl Alloy: An Ab Initio Study

scientific article published in Physical Review Letters

The Effect of Excess Electron and hole on CO2 Adsorption and Activation on Rutile (110) surface

scientific article

The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water

scientific article published on 01 January 2005

Toward a Monte Carlo program for simulating vapor–liquid phase equilibria from first principles

Unravelling the mechanism of pressure induced amorphization of phase change materials

scientific article published on 19 May 2009

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