Lista de obras - Matthias Krack - Dominio Público Uruguay

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

artículo científico publicado en 2015

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

artículo científico

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

artículo científico publicado en 2008

Effects of stoichiometry on the defect clustering in uranium dioxide.

artículo científico publicado en 2015

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

artículo científico publicado el 24 de junio de 2009

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2016

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

artículo científico publicado en 2010

Pyrite in contact with supercritical water: the desolation of steam

artículo científico publicado en 2015

Simulating fluid-phase equilibria of water from first principles

artículo científico publicado en 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

artículo científico publicado en 2009

Superionic Conduction in Substoichiometric LiAl Alloy: An Ab Initio Study

artículo científico publicado en 2009

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

artículo científico publicado en 2016

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

artículo científico publicado en 2009

Lista de obras de 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

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

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

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

Effects of stoichiometry on the defect clustering in uranium dioxide.

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

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

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

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

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

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

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

Prebiotic NH3 Formation: Insights from Simulations

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

Pyrite in contact with supercritical water: the desolation of steam

Simulating fluid-phase equilibria of water from first principles

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

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

Superionic Conduction in Substoichiometric LiAl Alloy: An Ab Initio Study

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

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

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