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The Journal of Physical Chemistry. A|June 22, 2026
From Atomic Interactions to Molecular Miscibility and Philicity: Deciphering Enthalpic Driving ForcesAnna Luisa Upterworth, Daniel SebastianiThe Journal of Physical Chemistry. B|July 21, 2025
Effective Interaction Strength in Simulations of Liquid Mixtures: A Configuration-Dependent Species-Specific Measure of Interaction EnthalpiesAnna Luisa Upterworth, Daniel SebastianiChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|April 25, 2026
Molecular Origins of Philicity: How Atomic Interactions Determine Miscibility and DiffusivityAnna Luisa Upterworth, Tom Erik Steinkopf, Daniel SebastianiThe Journal of Physical Chemistry. B|August 4, 2025
Azide Anion Interactions with Imidazole and 1-Methylimidazole in Dimethyl SulfoxideDebkumar Rana, Anna Luisa Upterworth, Marc-Oliver Winghart, et al.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 SebastianiThe Journal of Chemical Physics|October 12, 2018
Simulating structure and dynamics in small droplets of 1-ethyl-3-methylimidazolium acetateMartin Brehm, Daniel SebastianiPhysical Chemistry Chemical Physics : PCCP|August 13, 2011
Approaches to the solvation of the molecular probe N-methyl-6-quinolone in its excited stateChristoph Allolio, Daniel SebastianiJournal of Computational Chemistry|January 3, 2013
Spectroscopic fingerprints of toroidal nuclear quantum delocalization via ab initio path integral simulationsOle Schütt, Daniel SebastianiJournal of Computational Chemistry|November 13, 2015
Moment expansion of the linear density-density response functionArne Scherrer, Daniel SebastianiPhysical Chemistry Chemical Physics : PCCP|March 11, 2020
Effect of anion reorientation on proton mobility in the solid acids family CsH<sub>y</sub>XO<sub>4</sub> (X = S, P, Se, y = 1, 2) from ab initio molecular dynamics simulationsChristian Dreßler, Daniel SebastianiPageof 10