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Journal of Chemical Theory and Computation|November 27, 2015
Artificial Bee Colony Optimization of Capping Potentials for Hybrid Quantum Mechanical/Molecular Mechanical CalculationsChristoph Schiffmann, Daniel SebastianiThe Journal of Physical Chemistry. B|January 8, 2008
NMR chemical shifts of the rhodopsin chromophore in the dark state and in bathorhodopsin: a hybrid QM/MM molecular dynamics studyUte F Röhrig, 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 SebastianiThe Journal of Chemical Physics|February 17, 2020
Optimized effective potentials to increase the accuracy of approximate proton transfer energy calculations in the excited statePouya Partovi-Azar, Daniel SebastianiJournal of Chemical Theory and Computation|December 8, 2015
Adsorption of Water Molecules on Flat and Stepped Nickel Surfaces from First PrinciplesDaniel Sebastiani, Luigi Delle SiteMicromachines|July 2, 2021
Minimal Optimized Effective Potentials for Density Functional Theory Studies on Excited-State Proton DissociationPouya Partovi-Azar, Daniel SebastianiACS Nano|February 12, 2009
Electronic response properties of carbon nanotubes in magnetic fieldsDaniel Sebastiani, Konstantin N KudinThe Journal of Physical Chemistry. A|June 22, 2026
From Atomic Interactions to Molecular Miscibility and Philicity: Deciphering Enthalpic Driving ForcesAnna Luisa Upterworth, Daniel SebastianiPhysical Chemistry Chemical Physics : PCCP|December 19, 2014
Voronoi dipole moments for the simulation of bulk phase vibrational spectraMartin Thomas, Martin Brehm, Barbara KirchnerMolecules (Basel, Switzerland)|December 8, 2020
ab-Initio Study of Hydrogen Bond Networks in 1,2,3-Triazole PhasesChristopher Peschel, Christian Dreßler, Daniel SebastianiPageof 15