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Physical Chemistry Chemical Physics : PCCP|October 19, 2017
Proton mobility in aqueous systems: combining ab initio accuracy with millisecond timescalesGabriel Kabbe, Christian Dreßler, Daniel SebastianiThe Journal of Chemical Physics|September 3, 2016
Vibrational circular dichroism from ab initio molecular dynamics and nuclear velocity perturbation theory in the liquid phaseArne Scherrer, Rodolphe Vuilleumier, Daniel SebastianiPhysical Chemistry Chemical Physics : PCCP|February 25, 2014
Phycocyanobilin in solution--a solvent triggered molecular switchTobias Watermann, Hossam Elgabarty, Daniel SebastianiPhysical Chemistry Chemical Physics : PCCP|August 9, 2021
The important role of non-covalent interactions for the vibrational circular dichroism of lactic acid in aqueous solutionSascha Jähnigen, Daniel Sebastiani, Rodolphe VuilleumierThe Journal of Physical Chemistry. B|February 26, 2015
Water wires in aqueous solutions from first-principles calculationsGül Bekçioğlu, Christoph Allolio, Daniel SebastianiJournal of Chemical Theory and Computation|November 21, 2015
A Coupled Molecular Dynamics/Kinetic Monte Carlo Approach for Protonation Dynamics in Extended SystemsGabriel Kabbe, Christoph Wehmeyer, Daniel SebastianiThe 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 SebastianiThe 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 SebastianiThe Journal of Physical Chemistry. B|August 9, 2014
Local microphase separation of a binary liquid under nanoscale confinementXiang-Yang Guo, Tobias Watermann, Daniel SebastianiMagnetic 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 SebastianiPageof 15