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Daniel Sebastiani

Showing results (11-20 of 105) with videos related to

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The Journal of Chemical Physics|November 23, 2017
Tunneling of coupled methyl quantum rotors in 4-methylpyridine: Single rotor potential versus coupling interactionSomayeh Khazaei, Daniel Sebastiani
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 Sebastiani
The 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 Sebastiani
The 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 Sebastiani
The 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 Sebastiani
Journal of Chemical Theory and Computation|December 8, 2015
Adsorption of Water Molecules on Flat and Stepped Nickel Surfaces from First PrinciplesDaniel Sebastiani, Luigi Delle Site
Micromachines|July 2, 2021
Minimal Optimized Effective Potentials for Density Functional Theory Studies on Excited-State Proton DissociationPouya Partovi-Azar, Daniel Sebastiani
ACS Nano|February 12, 2009
Electronic response properties of carbon nanotubes in magnetic fieldsDaniel Sebastiani, Konstantin N Kudin
The Journal of Physical Chemistry. A|June 22, 2026
From Atomic Interactions to Molecular Miscibility and Philicity: Deciphering Enthalpic Driving ForcesAnna Luisa Upterworth, Daniel Sebastiani
Molecules (Basel, Switzerland)|December 8, 2020
ab-Initio Study of Hydrogen Bond Networks in 1,2,3-Triazole PhasesChristopher Peschel, Christian Dreßler, Daniel Sebastiani
Pageof 11

Showing results (11-20 of 105) with videos related to

Sort By:
Pageof 11
The Journal of Chemical Physics|November 23, 2017
Tunneling of coupled methyl quantum rotors in 4-methylpyridine: Single rotor potential versus coupling interactionSomayeh Khazaei, Daniel Sebastiani
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 Sebastiani
The 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 Sebastiani
The 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 Sebastiani
The 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 Sebastiani
Journal of Chemical Theory and Computation|December 8, 2015
Adsorption of Water Molecules on Flat and Stepped Nickel Surfaces from First PrinciplesDaniel Sebastiani, Luigi Delle Site
Micromachines|July 2, 2021
Minimal Optimized Effective Potentials for Density Functional Theory Studies on Excited-State Proton DissociationPouya Partovi-Azar, Daniel Sebastiani
ACS Nano|February 12, 2009
Electronic response properties of carbon nanotubes in magnetic fieldsDaniel Sebastiani, Konstantin N Kudin
The Journal of Physical Chemistry. A|June 22, 2026
From Atomic Interactions to Molecular Miscibility and Philicity: Deciphering Enthalpic Driving ForcesAnna Luisa Upterworth, Daniel Sebastiani
Molecules (Basel, Switzerland)|December 8, 2020
ab-Initio Study of Hydrogen Bond Networks in 1,2,3-Triazole PhasesChristopher Peschel, Christian Dreßler, Daniel Sebastiani
Pageof 11