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Martin Kaupp

Showing results (51-60 of 255) with videos related to

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Journal of Chemical Theory and Computation|January 13, 2025
Data-Driven Improvement of Local Hybrid Functionals: Neural-Network-Based Local Mixing Functions and Power-Series Correlation FunctionalsArtur Wodyński, Kilian Glodny, Martin Kaupp
Journal of Chemical Theory and Computation|November 16, 2023
Range-Separated Local Hybrid Functionals with Small Fractional-Charge and Fractional-Spin Errors: Escaping the Zero-Sum Game of DFT FunctionalsSusanne Fürst, Martin Kaupp, Artur Wodyński
Inorganic Chemistry|June 16, 2007
High-valent technetium fluorides. Does TcF7 exist?Sebastian Riedel, Manuel Renz, Martin Kaupp
Inorganic Chemistry|March 13, 2008
Quantum chemical study of trivalent group 12 fluoridesSebastian Riedel, Martin Kaupp, Pekka Pyykkö
Journal of Chemical Theory and Computation|July 20, 2016
Implementation of Molecular Gradients for Local Hybrid Density Functionals Using Seminumerical Integration TechniquesSascha Klawohn, Hilke Bahmann, Martin Kaupp
The Journal of Physical Chemistry. B|January 26, 2007
Understanding the EPR parameters of glycine-derived radicals: the case of N-acetylglycyl in the N-acetylglycine single-crystal environmentSylwia Kacprzak, Roman Reviakine, Martin Kaupp
The Journal of Physical Chemistry. B|April 6, 2007
Computational studies of electron paramagnetic resonance parameters for paramagnetic molybdenum complexes. 1. Method validation on small and medium-sized systemsJörg Fritscher, Peter Hrobarik, Martin Kaupp
Angewandte Chemie (International Ed. in English)|September 18, 2008
Is Allred's [Hg(cyclam)]3+ a true mercury(III) complex?Peter Hrobárik, Martin Kaupp, Sebastian Riedel
The Journal of Physical Chemistry. B|June 27, 2007
Density functional study of EPR parameters and spin-density distribution of azurin and other blue copper proteinsChristian Remenyi, Roman Reviakine, Martin Kaupp
The Journal of Chemical Physics|September 22, 2022
Importance of imposing gauge invariance in time-dependent density functional theory calculations with meta-generalized gradient approximationsRobin Grotjahn, Filipp Furche, Martin Kaupp
Pageof 26

Showing results (51-60 of 255) with videos related to

Sort By:
Pageof 26
Journal of Chemical Theory and Computation|January 13, 2025
Data-Driven Improvement of Local Hybrid Functionals: Neural-Network-Based Local Mixing Functions and Power-Series Correlation FunctionalsArtur Wodyński, Kilian Glodny, Martin Kaupp
Journal of Chemical Theory and Computation|November 16, 2023
Range-Separated Local Hybrid Functionals with Small Fractional-Charge and Fractional-Spin Errors: Escaping the Zero-Sum Game of DFT FunctionalsSusanne Fürst, Martin Kaupp, Artur Wodyński
Inorganic Chemistry|June 16, 2007
High-valent technetium fluorides. Does TcF7 exist?Sebastian Riedel, Manuel Renz, Martin Kaupp
Inorganic Chemistry|March 13, 2008
Quantum chemical study of trivalent group 12 fluoridesSebastian Riedel, Martin Kaupp, Pekka Pyykkö
Journal of Chemical Theory and Computation|July 20, 2016
Implementation of Molecular Gradients for Local Hybrid Density Functionals Using Seminumerical Integration TechniquesSascha Klawohn, Hilke Bahmann, Martin Kaupp
The Journal of Physical Chemistry. B|January 26, 2007
Understanding the EPR parameters of glycine-derived radicals: the case of N-acetylglycyl in the N-acetylglycine single-crystal environmentSylwia Kacprzak, Roman Reviakine, Martin Kaupp
The Journal of Physical Chemistry. B|April 6, 2007
Computational studies of electron paramagnetic resonance parameters for paramagnetic molybdenum complexes. 1. Method validation on small and medium-sized systemsJörg Fritscher, Peter Hrobarik, Martin Kaupp
Angewandte Chemie (International Ed. in English)|September 18, 2008
Is Allred's [Hg(cyclam)]3+ a true mercury(III) complex?Peter Hrobárik, Martin Kaupp, Sebastian Riedel
The Journal of Physical Chemistry. B|June 27, 2007
Density functional study of EPR parameters and spin-density distribution of azurin and other blue copper proteinsChristian Remenyi, Roman Reviakine, Martin Kaupp
The Journal of Chemical Physics|September 22, 2022
Importance of imposing gauge invariance in time-dependent density functional theory calculations with meta-generalized gradient approximationsRobin Grotjahn, Filipp Furche, Martin Kaupp
Pageof 26