2005 |
3 | EE | Joost VandeVondele,
Matthias Krack,
Fawzi Mohamed,
Michele Parrinello,
Thomas Chassaing,
Jürg Hutter:
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach.
Computer Physics Communications 167(2): 103-128 (2005) |
2 | EE | Matthew J. McGrath,
J. Ilja Siepmann,
I-Feng W. Kuo,
Christopher J. Mundy,
Joost VandeVondele,
Michiel Sprik,
Jürg Hutter,
Fawzi Mohamed,
Matthias Krack,
Michele Parrinello:
Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles.
Computer Physics Communications 169(1-3): 289-294 (2005) |
1997 |
1 | EE | Matthias Krack,
Andreas M. Köster,
Karl Jug:
Approximate molecular electrostatic potentials from semiempirical wavefunctions.
Journal of Computational Chemistry 18(3): 301-312 (1997) |