Carbon Atoms Speaking Out: How the Geometric Sensitivity of (13)C Chemical Shifts Leads to Understanding the Colour Tuning of Phycocyanobilin in Cph1 and AnPixJ

por Jähnigen, Sascha, Sebastiani, Daniel
Publicado 2020

Minimal Optimized Effective Potentials for Density Functional Theory Studies on Excited-State Proton Dissociation

por Partovi-Azar, Pouya, Sebastiani, Daniel
Publicado 2021

BILFF: All-Atom Force Field for Modeling Triazolium- and Benzoate-Based Ionic Liquids

por Roos, Eliane, Sebastiani, Daniel, Brehm, Martin
Publicado 2023

Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effect

por Pylaeva, Svetlana, Brehm, Martin, Sebastiani, Daniel
Publicado 2018

Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7)

por Peschel, Christopher, Brehm, Martin, Sebastiani, Daniel
Publicado 2017

ab-Initio Study of Hydrogen Bond Networks in 1,2,3-Triazole Phases

por Peschel, Christopher, Dreßler, Christian, Sebastiani, Daniel
Publicado 2020

On the Structure of Sulfur/1,3‐Diisopropenylbenzene Co‐Polymer Cathodes for Li‐S Batteries: Insights from Density‐Functional Theory Calculations

por Kiani, Rana, Sebastiani, Daniel, Partovi‐Azar, Pouya
Publicado 2021

Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions

por Brehm, Martin, Radicke, Julian, Pulst, Martin, Shaabani, Farzaneh, Sebastiani, Daniel, Kressler, Jörg
Publicado 2020

Characterization of sulfur/carbon copolymer cathodes for Li–S batteries: a combined experimental and ab initio Raman spectroscopy study

por Kiani, Rana, Steimecke, Matthias, Alqaisi, Marah, Bron, Michael, Sebastiani, Daniel, Partovi-Azar, Pouya
Publicado 2023

Cluster Formation of Polyphilic Molecules Solvated in a DPPC Bilayer

por Guo, Xiang-Yang, Peschel, Christopher, Watermann, Tobias, von Rudorff, Guido Falk, Sebastiani, Daniel
Publicado 2017

Switching between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction between 7-Hydroxyquinoline and Formate

por Codescu, Marius-Andrei, Weiß, Moritz, Brehm, Martin, Kornilov, Oleg, Sebastiani, Daniel, Nibbering, Erik T. J.
Publicado 2021

Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole

por Codescu, Marius-Andrei, Kunze, Thomas, Weiß, Moritz, Brehm, Martin, Kornilov, Oleg, Sebastiani, Daniel, Nibbering, Erik T. J.
Publicado 2023

Ultrafast Proton Transport between a Hydroxy Acid and a Nitrogen Base along Solvent Bridges Governed by the Hydroxide/Methoxide Transfer Mechanism

por Ekimova, Maria, Hoffmann, Felix, Bekçioğlu-Neff, Gül, Rafferty, Aidan, Kornilov, Oleg, Nibbering, Erik T. J., Sebastiani, Daniel
Publicado 2019

The relation between crystal structure and the occurrence of quantum-rotor-induced polarization

por Dietrich, Corinna, Wissel, Julia, Lorenz, Oliver, Khan, Arafat Hossain, Bertmer, Marko, Khazaei, Somayeh, Sebastiani, Daniel, Matysik, Jörg
Publicado 2021