Matthias Krack

发表

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..

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..

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..

Approximate molecular electrostatic potentials from semiempirical wavefunctions

Matthias Krack, Karl Jug, Andreas M. Köster, 1997, J. Comput. Chem..

AN ADAPTIVE NUMERICAL INTEGRATOR FOR MOLECULAR INTEGRALS

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

Simulating fluid-phase equilibria of water from first principles.

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

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.

Superionic conduction in substoichiometric LiAl alloy: an ab initio study.

Matthias Krack, Michele Parrinello, Giacomo Miceli, 2009, Physical review letters.

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

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

All-electron ab-initio molecular dynamics

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

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.

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.

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.

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 .

Liquid Water from First Principles: Investigation of Different Sampling Approaches

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

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 .

Ab initio x-ray scattering of liquid water

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

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.

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 .