Daniel Sebastiani

All papers authored by Daniel Sebastiani

This paper is made freely available by the publisher.

2018 Martin Brehm

, Daniel Sebastiani

Simulating structure and dynamics in small droplets of 1-ethyl-3-methylimidazolium acetate

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Alexander Hoefling, Dan Thien Nguyen, Pouya Partovi-Azar, Daniel Sebastiani

, Patrick Theato

, Seung-Wan Song

, Young Joo Lee

Mechanism for the Stable Performance of Sulfur-Copolymer Cathode in Lithium–Sulfur Battery Studied by Solid-State NMR Spectroscopy

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Katia Le Barbu-Debus, Arne Scherrer, Aude Bouchet

, Daniel Sebastiani

, Rodolphe Vuilleumier, Anne Zehnacker

Effect of puckering motion and hydrogen bond formation on the vibrational circular dichroism spectrum of a flexible molecule: the case of (S)-1-indanol

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2017 Somayeh Khazaei, Daniel Sebastiani

Tunneling of coupled methyl quantum rotors in 4-methylpyridine: Single rotor potential versus coupling interaction

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Xiang-Yang Guo, Christopher Peschel, Tobias Watermann, Guido Rudorff, Daniel Sebastiani

Cluster Formation of Polyphilic Molecules Solvated in a DPPC Bilayer

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S. A. Pylaeva, H. Elgabarty, D. Sebastiani

, P. M. Tolstoy

Symmetry and dynamics of FHF− anion in vacuum, in CD2Cl2 and in CCl4. Ab initio MD study of fluctuating solvent–solute hydrogen and halogen bonds

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Laura Katharina Scarbath-Evers, Sascha Jähnigen, Hossam Elgabarty, Chen Song

, Rei Narikawa, Jörg Matysik

, Daniel Sebastiani

Structural heterogeneity in a parent ground-state structure of AnPixJg2 revealed by theory and spectroscopy

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2016 Somayeh Khazaei, Daniel Sebastiani

Methyl rotor quantum states and the effect of chemical environment in organic crystals: γ-picoline and toluene

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Arne Scherrer

, Rodolphe Vuilleumier, Daniel Sebastiani

Vibrational circular dichroism from ab initio molecular dynamics and nuclear velocity perturbation theory in the liquid phase

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Arne Scherrer

, Christian Dreßler, Paul Ahlert, Daniel Sebastiani

Generalization of the electronic susceptibility for arbitrary molecular geometries

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2015 Mikhail V. Vener

, A. V. Odinokov, C. Wehmeyer

, D. Sebastiani

The structure and IR signatures of the arginine-glutamate salt bridge ; Insights from the classical MD simulations

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All papers authored by Daniel Sebastiani