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The Journal of Physical Chemistry Letters|August 8, 2023
Coexistence of Cationic and Anionic Phosphate Moieties in Solids: Unusual but Not ImpossibleChristian Dreßler, Jonas Hänseroth, Daniel Sebastiani
The Journal of Physical Chemistry. A|August 18, 2015
Solvation-Dependent Latency of Photoacid Dissociation and Transient IR Signatures of Protonation DynamicsGül Bekçioğlu, Felix Hoffmann, Daniel Sebastiani
Physical Chemistry Chemical Physics : PCCP|March 10, 2023
A force field for bio-polymers in ionic liquids (BILFF) - part 2: cellulose in [EMIm][OAc]/water mixturesEliane Roos, Daniel Sebastiani, Martin Brehm
Molecules (Basel, Switzerland)|November 25, 2023
BILFF: All-Atom Force Field for Modeling Triazolium- and Benzoate-Based Ionic LiquidsEliane Roos, Daniel Sebastiani, Martin Brehm
The Journal of Physical Chemistry. B|August 9, 2014
Local microphase separation of a binary liquid under nanoscale confinementXiang-Yang Guo, Tobias Watermann, Daniel Sebastiani
Magnetic Resonance in Chemistry : MRC|November 25, 2010
NMR chemical shifts as a tool to analyze first principles molecular dynamics simulations in condensed phases: the case of liquid waterDouglas R Banyai, Tatiana Murakhtina, Daniel Sebastiani
The Journal of Chemical Physics|September 14, 2013
Electronic density response to molecular geometric changes from explicit electronic susceptibility calculationsArvid Conrad Ihrig, Arne Scherrer, Daniel Sebastiani
The Journal of Chemical Physics|December 14, 2011
Specific quantum mechanical/molecular mechanical capping-potentials for biomolecular functional groupsArvid Conrad Ihrig, Christoph Schiffmann, Daniel Sebastiani
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|September 29, 2021
On the Structure of Sulfur/1,3-Diisopropenylbenzene Co-Polymer Cathodes for Li-S Batteries: Insights from Density-Functional Theory CalculationsRana Kiani, Daniel Sebastiani, Pouya Partovi-Azar
The Journal of Chemical Physics|May 3, 2020
Exploring non-equilibrium molecular dynamics of mobile protons in the solid acid CsH<sub>2</sub>PO<sub>4</sub> at the micrometer and microsecond scaleChristian Dreßler, Gabriel Kabbe, Martin Brehm, et al.
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