| Publications: | | "Linearly Scaling and Almost Hamiltonian Dielectric Continuum Molecular Dynamics Simulations through Fast Multipole Expansions"
Konstantin Lorenzen, Gerald Mathias, and Paul Tavan
J. Chem. Phys. 143, 184114 (2015). details
"Utilizing Fast Multipole Expansions for Efficient and Accurate Quantum-Classical Molecular Dynamics Simulations"
Magnus Schwörer, Konstantin Lorenzen, Gerald Mathias, and Paul Tavan
J. Chem. Phys. 142, 104108 (2015) details
"Including the Dispersion Attraction into Structure-Adapted Fast Multipole Expansions for MD Simulations"
Konstantin Lorenzen, Christoph Wichmann and Paul Tavan
J. Chem. Theory. Comput. 10, 3244-3259 (2014). details
"Polarizable Six-Point Water Models from Computational and Empirical Optimization"
Philipp Tröster, Konstantin Lorenzen, and Paul Tavan
J. Phys. Chem. B 118, 1589-1602 (2014). details
"Polarizable water models from mixed computational and empirical optimization"
Philipp Tröster, Konstantin Lorenzen, Magnus Schwörer, Paul Tavan
J. Phys. Chem. B 117, 9486−9500 (2013). details
"Coupling DFT to polarizable force fields for efficient and accurate Hamiltonian molecular dynamics simulations"
Magnus Schwörer, Benedikt Breitenfeld, Philipp Tröster, Sebastian Bauer, Konstantin Lorenzen, Paul Tavan, and Gerald Mathias
J. Chem. Phys. 138, 244103 (2013) details
"Optimizing the accuracy and efficiency of fast hierarchical multipole expansions for MD simulations"
Konstantin Lorenzen, Magnus Schwörer, Philipp Tröster, Simon Mates, and Paul Tavan
J. Chem. Theory Comput. 8, 3628-3636 (2012). details
|
