M. Krack

发表

Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals

Matthias Krack, M. Krack, 2005 .

Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics.

Matthias Krack, Michele Parrinello, M. Parrinello, 2007, Physical review letters.

Liquid Water from First Principles: Investigation of Different Sampling Approaches

Bin Chen, Matthew J. McGrath, J. Ilja Siepmann, 2004 .

All-electron ab-initio molecular dynamics

Matthias Krack, Michele Parrinello, M. Parrinello, 2000 .

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

Joost VandeVondele, Fawzi Mohamed, Matthias Krack, 2004, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

C. L. Bishop, P. Garcia, C. Valot, 2015 .

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

M. Parrinello, M. Bernasconi, M. Parrinello, 2007, 0708.1302.

Periodic continuum solvation model integrated with first-principles calculations for solid surfaces

Matthias Krack, Li‐Min Liu, Xi-Bo Li, 2017 .

Atomic-scale effects of chromium-doping on defect behaviour in uranium dioxide fuel

A. Pautz, M. Krack, Raoul Ngayam-Happy, 2017 .

Investigation of the influence of off-stoichiometry on the radiation damage evolution in uranium dioxide

M. Krack, Raoul Ngayam-Happy, 2014 .

Analysis of the U L3-edge X-ray absorption spectra in UO2 using molecular dynamics simulations

D. Grolimund, J. Purans, E. Kotomin, 2017 .

REACTIVITY OF SILICON CLUSTERS

K. Jug, M. Krack, 1995 .

Doping of saturated silicon clusters

T. Bredow, K. Jug, M. Krack, 1995 .

Doping of silicon clusters

K. Jug, M. Krack, H. Nolte, 1991 .

Radiation damage characterization in non-stoichiometric uranium dioxide by molecular dynamics simulations

M. Krack, Raoul Ngayam-Happy, 2014, ICS 2014.

Density oscillations in a nanoscale water film on salt: insight from ab initio molecular dynamics.

Limin Liu, A. Michaelides, M. Krack, 2008, Journal of the American Chemical Society.

Pyrite in contact with supercritical water: the desolation of steam.

M. Bernasconi, A. Stirling, M. Krack, 2015, Physical chemistry chemical physics : PCCP.

Iron adsorption on clays inferred from atomistic simulations and XAS studies.

Andreas C Scheinost, R. Dahn, S. Churakov, 2020, Environmental science & technology.

Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics.

M. Parrinello, T. Kühne, M. Krack, 2006, Physical review letters.

Characterization of Structural Iron in Smectites - An Ab Initio Based X-ray Absorption Spectroscopy Study.

S. Churakov, R. Dähn, M. Krack, 2019, Environmental science & technology.

Characterization of structural iron in smectites

S. Churakov, R. Dähn, M. Krack, 2019 .

Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach

Michele Parrinello, Joost VandeVondele, Jürg Hutter, 2005, Comput. Phys. Commun..

Laser processing of hardmetals: Physical basics and applications

G. Dumitru, Y. Gerbig, S. Bruneau, 2005 .

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations.

Christian Plessl, Alfio Lazzaro, Joost VandeVondele, 2020, The Journal of chemical physics.

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

M Bernasconi, S Caravati, M. Parrinello, 2011, Journal of physics. Condensed matter : an Institute of Physics journal.

Ab initio molecular dynamics simulations of negative thermal expansion in ScF3: The effect of the supercell size

A. Kuzmin, M. Krack, D. Bocharov, 2020, 2002.10414.

A thermal modelling of displacement cascades in uranium dioxide

P. Garcia, C. Sabathier, M. Krack, 2014 .

Negative thermal expansion of ScF3: first principles vs empirical molecular dynamics

A. Kuzmin, M. Krack, D. Bocharov, 2019, IOP Conference Series: Materials Science and Engineering.

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

Li‐Min Liu, S. Bandaru, Bo Wen, 2016, Scientific Reports.

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

Matthias Krack, Bo Wen, Li‐Min Liu, 2015, The journal of physical chemistry letters.

Prebiotic NH3 Formation: Insights from Simulations.

M. Bernasconi, A. Stirling, M. Krack, 2016, Inorganic chemistry.

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

S. Churakov, R. Dähn, M. Krack, 2017, Environmental science & technology.

Interpretation of the Cu K-edge EXAFS spectra of Cu3N using ab initio molecular dynamics

J. Timoshenko, A. Kuzmin, A. Kalinko, 2020 .

Water structure as a function of temperature from X-ray scattering experiments and ab initio molecular dynamics

Matthias Krack, Michele Parrinello, Greg L. Hura, 2003 .

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

Matthias Krack, Michele Parrinello, M. Parrinello, 2009, Journal of chemical theory and computation.

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

Joost VandeVondele, Michiel Sprik, Fawzi Mohamed, 2005, The Journal of chemical physics.

Comparative classical and ‘ab initio’ molecular dynamics study of molten and glassy germanium dioxide

K. Binder, S. Ispas, J. Horbach, 2008, 0804.2654.

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

Michele Parrinello, Matthew J. McGrath, J. Ilja Siepmann, 2004, Comput. Phys. Commun..

Atomistic Simulation of Nuclear Fuels

M. Krack, 2012 .

AN ADAPTIVE NUMERICAL INTEGRATOR FOR MOLECULAR INTEGRALS

Matthias Krack, Andreas M. Köster, A. Köster, 1998 .

On the ground state electronic structure of uranium dioxide

M. Krack, 2015 .

A procedure for bypassing metastable states in local basis set DFT+U calculations and its application to uranium dioxide surfaces

M. Krack, J. Rabone, 2013 .

Consistent parametrization of semiempirical MO methods

K. Jug, M. Krack, 1992 .

First principles study of crystalline and amorphous Ge2Sb2Te5 and the effects of stoichiometric defects

M Bernasconi, S Caravati, M. Parrinello, 2009, Journal of physics. Condensed matter : an Institute of Physics journal.

Molecular electrostatic potentials for large systems

K. Jug, M. Krack, 1996 .

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

M. Parrinello, A. Cheetham, Jin‐Chong Tan, 2010, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

Patrick Müller, Matthias Krack, Matthias Bauer, 2018, J. Comput. Chem..

Assessment of current atomic scale modelling methods for the investigation of nuclear fuels under irradiation: Example of uranium dioxide

R. Devanathan, M. Krack, M. Freyss, 2015 .

Ab initio x-ray scattering of liquid water

Matthias Krack, Michele Parrinello, M. Parrinello, 2002 .

On the definition of valence of functional groups in molecules

R. Ponec, K. Jug, M. Krack, 1996 .

Unraveling the interlayer and intralayer coupling in two-dimensional layered MoS2 by X-ray absorption spectroscopy and ab initio molecular dynamics simulations

E. Welter, A. Kuzmin, A. Kalinko, 2023, Materials Today Communications.

Effects of stoichiometry on the defect clustering in uranium dioxide

A. Pautz, M. Krack, Raoul Ngayam-Happy, 2015, Journal of physics. Condensed matter : an Institute of Physics journal.

Simulating fluid-phase equilibria of water from first principles.

Fawzi Mohamed, Matthias Krack, Jürg Hutter, 2006, The journal of physical chemistry. A.

Unravelling the mechanism of pressure induced amorphization of phase change materials.

M Bernasconi, S Caravati, M. Parrinello, 2009, Physical review letters.

Free Energy ab Initio Metadynamics: A New Tool for the Theoretical Study of Organometallic Reactivity? Example of the C−C and C−H Reductive Eliminations from Platinum(IV) Complexes

Alessandro Laio, Fawzi Mohamed, Matthias Krack, 2007 .

Study of High-Temperature Behaviour of ZnO by Ab Initio Molecular Dynamics Simulations and X-ray Absorption Spectroscopy

A. Kuzmin, M. Krack, K. Klementiev, 2021, Materials.

Frenkel pair recombinations in UO 2 : Importance of explicit description of polarizability in core-shell molecular dynamics simulations

Matthias Krack, Marcella Iannuzzi, M. Iannuzzi, 2012 .

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

D. Grolimund, E. Kotomin, A. Kuzmin, 2016 .

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

A. Michaelides, Li‐Min Liu, M. Krack, 2009, The Journal of chemical physics.

Approximate molecular electrostatic potentials from semiempirical wavefunctions

A. Köster, K. Jug, M. Krack, 1997, J. Comput. Chem..

Stability of medium size silicon clusters

K. Jug, M. Krack, 1993 .

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations.

Rustam Z. Khaliullin, Alice Shoshana Jakobovits, T. Laino, 2020, The Journal of chemical physics.