Items where Author is "Bereau, Tristan"

2016

El Hage, Krystel and Bereau, Tristan and Jakobsen, Sofie and Meuwly, Markus. (2016) Impact of Quadrupolar Electrostatics on Atoms Adjacent to the Sigma-Hole in Condensed-Phase Simulations. Journal of Chemical Theory and Computation, 12 (7). pp. 3008-3019.

2015

Jakobsen, Sofie and Bereau, Tristan and Meuwly, Markus. (2015) Multipolar force fields and their effects on solvent dynamics around simple solutes. Journal of Physical Chemistry B, 119 (7). pp. 3034-3045.

Cazade, Pierre-André and Tran, Halina and Bereau, Tristan and Das, Akshaya K. and Kläsi, Felix and Hamm, Peter and Meuwly, Markus. (2015) Solvation of fluoro-acetonitrile in water by 2D-IR spectroscopy: A combined experimental-computational study. Journal of Chemical Physics, 142 (21). p. 212415.

Bereau, Tristan and Andrienko, Denis and von Lilienfeld, O. Anatole. (2015) Transferable Atomic Multipole Machine Learning Models for Small Organic Molecules. Journal of Chemical Theory and Computation, 11 (7). pp. 3225-3233.

2014

Cazade, Pierre-Andre and Bereau, Tristan and Meuwly, Markus. (2014) Computational Two-Dimensional Infrared Spectroscopy without Maps : N-Methylacetamide in Water. Journal of Physical Chemistry B, 118 (28). pp. 8135-8147.

Bereau, Tristan and von Lilienfeld, O. Anatole. (2014) Toward transferable interatomic van der Waals interactions without electrons: the role of multipole electrostatics and many-body dispersion. Journal of Chemical Physics, 141 (3). 034101.

2013

Kramer, Christian and Bereau, Tristan and Spinn, Alexander and Liedl, Klaus R. and Gedeck, Peter and Meuwly, Markus. (2013) Deriving static atomic multipoles from the electrostatic potential. Journal of Chemical Information and Modeling, 53 (12). pp. 3410-3417.

Bereau, Tristan and Kramer, Christian and Monnard, Fabien W. and Nogueira, Elisa S. and Ward, Thomas R. and Meuwly, Markus. (2013) Scoring Multipole Electrostatics in Condensed-Phase Atomistic Simulations. Journal of Physical Chemistry B, 117 (18). pp. 5460-5471.