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International Journal of Molecular Sciences|May 5, 2011
Comparison of free energy surfaces calculations from ab initio molecular dynamic simulations at the example of two transition metal catalyzed reactionsMarc Brüssel, Philipp J di Dio, Kilian Muñiz, et al.
Physical Chemistry Chemical Physics : PCCP|June 10, 2010
On the physical origin of the cation-anion intermediate bond in ionic liquids Part I. Placing a (weak) hydrogen bond between two chargesSebastian B C Lehmann, Martin Roatsch, Matthias Schöppke, et al.
The Journal of Physical Chemistry. A|September 28, 2022
Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and Its Phosphorus DerivativesShima Taherivardanjani, Jan Blasius, Martin Brehm, et al.
Chemsuschem|June 26, 2023
On the Rich Chemistry of Pseudo-Protic Ionic Liquid ElectrolytesLuke Wylie, Mónika Kéri, Antal Udvardy, et al.
The Journal of Physical Chemistry. B|April 15, 2024
Unraveling the Morphology of [C<sub></sub>C<sub>1</sub>Im]Cl Ionic Liquids Combining Cluster and Aggregation AnalysesTom Frömbgen, José Nuno Canongia Lopes, Barbara Kirchner, et al.
Physical Chemistry Chemical Physics : PCCP|February 19, 2013
Computing vibrational spectra from ab initio molecular dynamicsMartin Thomas, Martin Brehm, Reinhold Fligg, et al.
The Journal of Physical Chemistry. B|August 14, 2020
Are There Magic Compositions in Deep Eutectic Solvents? Effects of Composition and Water Content in Choline Chloride/Ethylene Glycol from Ab Initio Molecular DynamicsVahideh Alizadeh, Friedrich Malberg, Agílio A H Pádua, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)|December 3, 2025
Denaturation of Water in Alkaline MeltsXudong Zhang, Oldamur Hollóczki, Johannes Ingenmey, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)|November 20, 2004
Car-Parrinello molecular dynamics study of the initial dinitrogen reduction step in Sellmann-type nitrogenase model complexesBarbara Kirchner, Markus Reiher, Andreas Hille, et al.
The Journal of Chemical Physics|May 13, 2006
Cooperativity in ionic liquidsSimone Kossmann, Jens Thar, Barbara Kirchner, et al.
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