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The Journal of Chemical Physics|July 17, 2020
Solvent reaction coordinate for an SN2 reactionChristian Leitold, Christopher J Mundy, Marcel D Baer, et al.
The Journal of Physical Chemistry. B|February 15, 2019
The Diverse Nature of Ion Speciation at the Nanoscale Hydrophobic/Water InterfaceEvangelia Zdrali, Marcel D Baer, Halil I Okur, et al.
The Journal of Physical Chemistry. A|July 15, 2025
Effect of Charge and Analyte Structure on Amino Acid-Water DropletsWilma Rishko, Rahul Somni, Dominic Davis, et al.
Annual Review of Physical Chemistry|January 22, 2013
Simulation and theory of ions at atmospherically relevant aqueous liquid-air interfacesDouglas J Tobias, Abraham C Stern, Marcel D Baer, et al.
The Journal of Physical Chemistry. B|May 20, 2014
Persistent ion pairing in aqueous hydrochloric acidMarcel D Baer, John L Fulton, Mahalingam Balasubramanian, et al.
The Journal of Physical Chemistry Letters|August 20, 2015
Electrochemical Surface Potential Due to Classical Point Charge Models Drives Anion Adsorption to the Air-Water InterfaceMarcel D Baer, Abraham C Stern, Yan Levin, et al.
The Journal of Physical Chemistry Letters|August 18, 2015
The Role of Broken Symmetry in Solvation of a Spherical Cavity in Classical and Quantum Water ModelsRichard C Remsing, Marcel D Baer, Gregory K Schenter, et al.
The Journal of Physical Chemistry. A|February 23, 2012
Vibrational spectra of phosphate ions in aqueous solution probed by first-principles molecular dynamicsJoost VandeVondele, Philipp Tröster, Paul Tavan, et al.
The Journal of Physical Chemistry. B|September 6, 2011
DFT/MM description of flavin IR spectra in BLUF domainsBenjamin Rieff, Sebastian Bauer, Gerald Mathias, et al.
Photochemistry and Photobiology|December 1, 2010
Density functional theory combined with molecular mechanics: the infrared spectra of flavin in solutionBenjamin Rieff, Gerald Mathias, Sebastian Bauer, et al.
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