Publications

Methods implemented in Iphigenie

"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) (link)

"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) (link)

"Electrostatics of proteins in dielectric solvent continua. II. Hamiltonian reaction field dynamics."
Sebastian Bauer, Paul Tavan, and Gerald Mathias
J. Chem. Phys. 140, 104103 (2014) (link)

"Electrostatics of proteins in dielectric solvent continua. I. An accurate and efficient reaction field description."
Sebastian Bauer, Gerald Mathias, and Paul Tavan
J. Chem. Phys. 140, 104102 (2014) (link)

"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) (link)

"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 (2012) (link)

"Simulated solute tempering"
Robert Denschlag, Martin Lingenheil, Paul Tavan, Gerald Mathias
J. Chem. Theory Comput. 5, 28474-2857 (2009) link

"A fast multipole method combined with a reaction field for long-range electrostatics in molecular dynamics simulations: The effects of truncation on the properties of water "
G. Mathias, B. Egwolf, M. Nonella, and P. Tavan
J. Chem. Phys. 118, 10847-10860 (2003) link

Applications

"Exploring Hamiltonian Dielectric Solvent Molecular Dynamics"
S. Bauer, P. Tavan, G. Mathias
Chem. Phys. Lett. 612 20–24 (2014) (link).

"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) (link)

"The Microscopic Physical Cause for the Density Maximum of Liquid Water"
Philipp Tröster and Paul Tavan
J. Phys. Chem. Lett. 5, 138−142 (2014) (link)

"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) (link)