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Anzahl der Einträge: 11.

Balasubramanian, Ganesh ; Schulte, Joachim ; Mueller-Plathe, Florian ; Boehm, Michael C. :
Structural and thermochemical properties of a photoresponsive spiropyran and merocyanine pair: Basis set and solvent dependence in density functional predictions.
In: Chemical Physics Letters, 554 pp. 60-66.
[Artikel], (2012)

Alaghemandi, Mohammad ; Schulte, Joachim ; Leroy, Frederic ; Mueller-Plathe, Florian ; Boehm, Michael C. :
Correlation between Thermal Conductivity and Bond Length Alternation in Carbon Nanotubes: A Combined Reverse Nonequilibrium Molecular Dynamics-Crystal Orbital Analysis.
In: Journal of Computational Chemistry, 32 pp. 121-133.
[Artikel], (2011)

Böhm, Michael C. ; Ramirez, Rafael ; Schulte, Joachim :
On the influence of vibrational modes and intramolecular isomerization processes on the NMR parameters of bullvalene : A Feynman path integral - ab initio investigation.
In: Chemical Physics, 342 pp. 1-15.
[Artikel], (2007)

Schulte, Joachim ; Ramirez, Rafael ; Böhm, Michael C. :
Influence of nuclear fluctuations on the NMR parameters of bullvalene : A Feynman path integral - Ab initio study.
In: Chemical Physics Letters, 432 pp. 579-584.
[Artikel], (2006)

Böhm, Michael C. ; Schulte, Joachim ; Ramírez, Rafael :
Excited state properties of C 6 H 6 and C 6 D 6 studied by Feynman path integral - ab initio simulations.
In: Journal of physical chemistry A, 106 pp. 3169-3180.
[Artikel], (2002)

Ramírez, Rafael ; Böhm, Michael C. ; Schulte, Joachim :
Feynman path integral - ab initio investigation of the excited-state properties of benzene.
In: Journal of physics B: atomic, molecular and optical physics, 35 pp. 2583-2592.
[Artikel], (2002)

Böhm, Michael C. ; Schulte, Joachim ; Ramírez, Rafael :
On the influence of nuclear fluctuations and calculated NMR shieldings of benzene and ethylene : a Feynman path integral - ab initio investigation.
In: International journal of quantum chemistry, 86 pp. 280-296.
[Artikel], (2002)

Schulte, Joachim ; Böhm, ; Dinse, :
Electronic structure of endohedral SC@C82; an ab initio Hartree-Fock analysis.
In: Journal of molecular structure. 427 (1998), S. 279-292
[Artikel], (1998)

Schulte, Joachim ; Böhm, ; Dinse, :
Electronic structure of Sc@C82.
In: Molecular nanostructures: Proceedings of the International Winterschool on Electronic Properties of Novel Materials. Kirchberg 1997. Hrsg.: H. Kuzmany (u.a.) - Singapore: World Scientific Publ. Comp., 1997. S. 189-192 .
[Konferenz- oder Workshop-Beitrag], (1997)

Schulte, Joachim :
Elektronische Eigenschaften ungewöhnlicher Festkörper.
Technische Univ. Darmstadt , Darmstadt
[Dissertation]

Schulte, Joachim :
Electronic structure of endohedral Y@C82; an ab initio Hartree-Fock investigation.
In: Chemical physics letters. 259 (1996), S. 48-54
[Artikel], (1996)

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