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The Journal of Chemical Physics|March 23, 2020
Dynamical matrix propagator scheme for large-scale proton dynamics simulationsChristian Dreßler, Gabriel Kabbe, Martin Brehm, et al.
Physical Chemistry Chemical Physics : PCCP|January 15, 2015
Proton transfer in a short hydrogen bond caused by solvation shell fluctuations: an ab initio MD and NMR/UV study of an (OHO)(-) bonded systemSvetlana Pylaeva, Christoph Allolio, Benjamin Koeppe, et al.
Molecules (Basel, Switzerland)|August 5, 2020
Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic AnionsMartin Brehm, Julian Radicke, Martin Pulst, et al.
Nanoscale|January 30, 2020
From flat to tilted: gradual interfaces in organic thin film growthLaura Katharina Scarbath-Evers, René Hammer, Dorothea Golze, et al.
The Journal of Physical Chemistry. A|March 2, 2021
Switching between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction between 7-Hydroxyquinoline and FormateMarius-Andrei Codescu, Moritz Weiß, Martin Brehm, et al.
The Journal of Physical Chemistry Letters|May 15, 2023
Ultrafast Proton Transfer Pathways Mediated by Amphoteric ImidazoleMarius-Andrei Codescu, Thomas Kunze, Moritz Weiß, et al.
The Journal of Physical Chemistry Letters|March 27, 2025
Perspectives on the Dynamic Nuclear Polarization Mechanisms of Monoradicals: Overhauser Effect or Thermal Mixing?Frédéric A Perras, Frédéric Mentink-Vigier, Svetlana Pylaeva
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|December 7, 2005
Current densities and nucleus-independent chemical shift maps from reciprocal-space density functional perturbation theory calculationsDaniel Sebastiani
International Journal of Molecular Sciences|December 11, 2022
Structural Anomaly in Glasses: Molecular Dynamics Study of Organic Radical in Dibutylphthalate at Different TemperaturesDmitry V Alimov, Mikhail Yu Ivanov, Svetlana Pylaeva, et al.
The Journal of Physical Chemistry. A|January 19, 2021
Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating SolidsSvetlana Pylaeva, Patrick Marx, Gurjot Singh, et al.
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