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List of works by Daniel Sebastiani

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

scientific article published on 24 November 2020

Chiral Crystal Packing Induces Enhancement of Vibrational Circular Dichroism

scientific article published on 30 July 2018

Cluster Formation of Polyphilic Molecules Solvated in a DPPC Bilayer

scientific article published on 06 October 2017

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

scientific article published on 02 August 2020

Dynamical matrix propagator scheme for large-scale proton dynamics simulations

scientific article published on 01 March 2020

Effect of anion reorientation on proton mobility in the solid acids family CsHyXO4 (X = S, P, Se, y = 1, 2) from ab initio molecular dynamics simulations

scientific article published on 10 March 2020

Exploring non-equilibrium molecular dynamics of mobile protons in the solid acid CsH2PO4 at the micrometer and microsecond scale

scientific article published on 01 April 2020

From flat to tilted: gradual interfaces in organic thin film growth

scientific article published on 29 January 2020

Improved Quantum Chemical NMR Chemical Shift Prediction of Metabolites in Aqueous Solution toward the Validation of Unknowns.

scientific article

Molecular Mechanism of Overhauser Dynamic Nuclear Polarization in Insulating Solids.

scientific article

Optimized effective potentials to increase the accuracy of approximate proton transfer energy calculations in the excited state

scientific article published on 01 February 2020

Perturbation of the F19-L34 Contact in Amyloid β (1-40) Fibrils Induces Only Local Structural Changes but Abolishes Cytotoxicity

scientific article published on 14 September 2017

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

scientific article published on 14 September 2017

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

scientific article published in Scientific Reports

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

article

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.

scientific article published on 20 September 2017

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

scientific article

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

scientific article published on 03 December 2020

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