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Journal of Chemical Theory and Computation|November 27, 2015
Optimization of Capping Potentials for Spectroscopic Parameters in Hybrid Quantum Mechanical/Mechanical Modeling CalculationsSittipong Komin, Daniel SebastianiChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|December 31, 2002
Ab-initio study of NMR chemical shifts of water under normal and supercritical conditionsDaniel Sebastiani, Michele ParrinelloThe Journal of Chemical Physics|December 18, 2016
Methyl rotor quantum states and the effect of chemical environment in organic crystals: γ-picoline and tolueneSomayeh Khazaei, Daniel SebastianiMolecules (Basel, Switzerland)|December 1, 2020
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 AnPixJSascha Jähnigen, Daniel SebastianiThe Journal of Chemical Physics|November 23, 2017
Tunneling of coupled methyl quantum rotors in 4-methylpyridine: Single rotor potential versus coupling interactionSomayeh Khazaei, Daniel SebastianiJournal 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 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 SebastianiPageof 10