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Th Frauenheim

Showing results (1-10 of 25) with videos related to

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The Journal of Physical Chemistry. A|June 15, 2007
DFTB+, a sparse matrix-based implementation of the DFTB methodB Aradi, B Hourahine, Th Frauenheim
The Journal of Physical Chemistry. A|April 13, 2007
Initial steps toward automating the fitting of DFTB Erep(r)J M Knaup, B Hourahine, Th Frauenheim
The Journal of Physical Chemistry. A|April 10, 2007
An efficient LDA+U based tight binding approachSimone Sanna, B Hourahine, Th Gallauner, et al.
The Journal of Physical Chemistry Letters|August 18, 2015
Formation of Helices in Graphene Nanoribbons under TorsionI Nikiforov, B Hourahine, Th Frauenheim, et al.
Journal of Physics. Condensed Matter : an Institute of Physics Journal|October 25, 2021
Electronic structure of molecular hydrogen in MoS<sub>2</sub>nanoporesMurilo Kendjy, Andréia L da Rosa, Th Frauenheim
The Journal of Physical Chemistry. B|July 21, 2006
A critical evaluation of different QM/MM frontier treatments with SCC-DFTB as the QM methodP H König, M Hoffmann, Th Frauenheim, et al.
Journal of Computational Chemistry|June 15, 2007
Analytical excited state forces for the time-dependent density-functional tight-binding methodD Heringer, T A Niehaus, M Wanko, et al.
The Journal of Chemical Physics|September 14, 2013
Ewald summation on a helix: A route to self-consistent charge density-functional based tight-binding objective molecular dynamicsI Nikiforov, B Hourahine, B Aradi, et al.
Physical Review Letters|October 4, 2005
Agglomeration of As antisites in As-rich low-temperature GaAs: nucleation without a critical nucleus sizeT E M Staab, R M Nieminen, M Luysberg, et al.
Journal of Computational Chemistry|March 7, 2012
A complete set of self-consistent charge density-functional tight-binding parametrization of zinc chalcogenides (ZnX; X=O, S, Se, and Te)Supriya Saha, Sougata Pal, Pranab Sarkar, et al.
Pageof 3

Showing results (1-10 of 25) with videos related to

Sort By:
Pageof 3
The Journal of Physical Chemistry. A|June 15, 2007
DFTB+, a sparse matrix-based implementation of the DFTB methodB Aradi, B Hourahine, Th Frauenheim
The Journal of Physical Chemistry. A|April 13, 2007
Initial steps toward automating the fitting of DFTB Erep(r)J M Knaup, B Hourahine, Th Frauenheim
The Journal of Physical Chemistry. A|April 10, 2007
An efficient LDA+U based tight binding approachSimone Sanna, B Hourahine, Th Gallauner, et al.
The Journal of Physical Chemistry Letters|August 18, 2015
Formation of Helices in Graphene Nanoribbons under TorsionI Nikiforov, B Hourahine, Th Frauenheim, et al.
Journal of Physics. Condensed Matter : an Institute of Physics Journal|October 25, 2021
Electronic structure of molecular hydrogen in MoS<sub>2</sub>nanoporesMurilo Kendjy, Andréia L da Rosa, Th Frauenheim
The Journal of Physical Chemistry. B|July 21, 2006
A critical evaluation of different QM/MM frontier treatments with SCC-DFTB as the QM methodP H König, M Hoffmann, Th Frauenheim, et al.
Journal of Computational Chemistry|June 15, 2007
Analytical excited state forces for the time-dependent density-functional tight-binding methodD Heringer, T A Niehaus, M Wanko, et al.
The Journal of Chemical Physics|September 14, 2013
Ewald summation on a helix: A route to self-consistent charge density-functional based tight-binding objective molecular dynamicsI Nikiforov, B Hourahine, B Aradi, et al.
Physical Review Letters|October 4, 2005
Agglomeration of As antisites in As-rich low-temperature GaAs: nucleation without a critical nucleus sizeT E M Staab, R M Nieminen, M Luysberg, et al.
Journal of Computational Chemistry|March 7, 2012
A complete set of self-consistent charge density-functional tight-binding parametrization of zinc chalcogenides (ZnX; X=O, S, Se, and Te)Supriya Saha, Sougata Pal, Pranab Sarkar, et al.
Pageof 3