Publications by authors named "Daniel Sebastiani"

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Azide Anion Interactions with Imidazole and 1-Methylimidazole in Dimethyl Sulfoxide.
Debkumar Rana, Anna Luisa Upterworth, Marc-Oliver Winghart, Daniel Sebastiani, Erik T J Nibbering

J Phys Chem B· August 2025

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A Radical-Cationic Covalent Organic Framework to Accelerate Polysulfide Conversion for Long-Durable Lithium-Sulfur Batteries.
Sijia Cao, Pouya Partovi-Azar, Jin Yang, Dongjiu Xie, Timo Held, Daniel Sebastiani

J Am Chem Soc· August 2025

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Hydroxide Mobility in Aqueous Systems: Combining Ab Initio Accuracy with Millisecond Timescales.
Jonas Hänseroth, Daniel Sebastiani, Johnny Alexander Jimenez Siegert, Jakob Scholl, Karl Skadell

Small· July 2025

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Effective Interaction Strength in Simulations of Liquid Mixtures: A Configuration-Dependent Species-Specific Measure of Interaction Enthalpies.
Anna Luisa Upterworth, Daniel Sebastiani

J Phys Chem B· July 2025

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Ab Initio Simulation of Raman Fingerprints of Sulfur/Carbon Copolymer Cathodes During Discharge of Li-S Batteries.
Rana Kiani, Huiying Sheng, Timo Held, Oliver Löhmann, Sebastian Risse, Daniel Sebastiani

Chemphyschem· February 2025

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Assignment of a Physical Energy Scale for the Dimensionless Interaction Energies within the PRIME20 Peptide Model.
Thomas Kunze, Christian Lauer, Christian Dreßler, Daniel Sebastiani

Chemphyschem· December 2024

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Reverse Mapping of Coarse Grained Polyglutamine Conformations from PRIME20 Sampling.
Thomas Kunze, Christian Dreßler, Christian Lauer, Wolfgang Paul, Daniel Sebastiani

Chemphyschem· May 2024

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Proton-Conducting Membranes from Polyphenylenes Containing Armstrong's Acid.
Andy Künzel-Tenner, Christoph Kirsch, Oleksandr Dolynchuk, Leonard Rößner, Maxime Wach, Daniel Sebastiani

Macromolecules· February 2024

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Rydberg electron stabilizes the charge localized state of the diamine cation.
Marc Reimann, Christoph Kirsch, Daniel Sebastiani, Martin Kaupp

Nat Commun· January 2024

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BILFF: All-Atom Force Field for Modeling Triazolium- and Benzoate-Based Ionic Liquids.
Eliane Roos, Daniel Sebastiani, Martin Brehm

Molecules· November 2023

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Characterization of sulfur/carbon copolymer cathodes for Li-S batteries: a combined experimental and Raman spectroscopy study.
Rana Kiani, Matthias Steimecke, Marah Alqaisi, Michael Bron, Daniel Sebastiani

RSC Adv· September 2023

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Coexistence of Cationic and Anionic Phosphate Moieties in Solids: Unusual but Not Impossible.
Christian Dreßler, Jonas Hänseroth, Daniel Sebastiani

J Phys Chem Lett· August 2023

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Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole.
Marius-Andrei Codescu, Thomas Kunze, Moritz Weiß, Martin Brehm, Oleg Kornilov, Daniel Sebastiani

J Phys Chem Lett· May 2023

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A force field for bio-polymers in ionic liquids (BILFF) - part 2: cellulose in [EMIm][OAc]/water mixtures.
Eliane Roos, Daniel Sebastiani, Martin Brehm

Phys Chem Chem Phys· March 2023

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On the Structure of Sulfur/1,3-Diisopropenylbenzene Co-Polymer Cathodes for Li-S Batteries: Insights from Density-Functional Theory Calculations.
Rana Kiani, Daniel Sebastiani, Pouya Partovi-Azar

Chemphyschem· January 2022

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The relation between crystal structure and the occurrence of quantum-rotor-induced polarization.
Corinna Dietrich, Julia Wissel, Oliver Lorenz, Arafat Hossain Khan, Marko Bertmer, Daniel Sebastiani

Magn Reson (Gott)· October 2021

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The important role of non-covalent interactions for the vibrational circular dichroism of lactic acid in aqueous solution.
Sascha Jähnigen, Daniel Sebastiani, Rodolphe Vuilleumier

Phys Chem Chem Phys· August 2021

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Minimal Optimized Effective Potentials for Density Functional Theory Studies on Excited-State Proton Dissociation.
Pouya Partovi-Azar, Daniel Sebastiani

Micromachines (Basel)· June 2021

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Switching between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction between 7-Hydroxyquinoline and Formate.
Marius-Andrei Codescu, Moritz Weiß, Martin Brehm, Oleg Kornilov, Daniel Sebastiani

J Phys Chem A· March 2021

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Hydrogen Bond between a Tyrosine Residue and the -Ring Propionate Has a Direct Influence on Conformation and Absorption of the Bilin Cofactor in Red/Green Cyanobacteriochromes.
Susanne Altmayer, Sascha Jähnigen, Lisa Köhler, Christian Wiebeler, Chen Song, Daniel Sebastiani

J Phys Chem B· February 2021

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ab-Initio Study of Hydrogen Bond Networks in 1,2,3-Triazole Phases.
Christopher Peschel, Christian Dreßler, Daniel Sebastiani

Molecules· December 2020

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Carbon Atoms Speaking Out: How the Geometric Sensitivity of C Chemical Shifts Leads to Understanding the Colour Tuning of Phycocyanobilin in Cph1 and AnPixJ.
Sascha Jähnigen, Daniel Sebastiani

Molecules· November 2020

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Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions.
Martin Brehm, Julian Radicke, Martin Pulst, Farzaneh Shaabani, Daniel Sebastiani

Molecules· August 2020

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Exploring non-equilibrium molecular dynamics of mobile protons in the solid acid CsHPO at the micrometer and microsecond scale.
Christian Dreßler, Gabriel Kabbe, Martin Brehm, Daniel Sebastiani

J Chem Phys· April 2020

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Dynamical matrix propagator scheme for large-scale proton dynamics simulations.
Christian Dreßler, Gabriel Kabbe, Martin Brehm, Daniel Sebastiani

J Chem Phys· March 2020

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