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Items where Author is "Bereau, Tristan"

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Bereau, Tristan and DiStasio, Robert A. and Tkatchenko, Alexandre and von Lilienfeld, O. Anatole. (2018) Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning. Journal of Chemical Physics, 148 (24). p. 241706.

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.

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.

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.

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.

This list was generated on Sun Oct 25 17:20:30 2020 CET.