Ab initio investigation of the stability of Si3C3 clusters and their structural and bonding features
- Standort
-
Deutsche Nationalbibliothek Frankfurt am Main
- Umfang
-
Online-Ressource
- Sprache
-
Englisch
- Erschienen in
-
In: Zeitschrift für Physik D (1994) 32, 113-123.
- Klassifikation
-
Physik
- Schlagwort
-
Organische Chemie
- Ereignis
-
Veröffentlichung
- (wo)
-
Würzburg
- (wer)
-
Universität Würzburg
- (wann)
-
2011
- Urheber
-
Mühlhäuser, M.
Froudakis, G.
Zdetsis, A.
Engels, Bernd
Flytzanis, N.
Peyerimhoff, S. D.
- URN
-
urn:nbn:de:bvb:20-opus-59060
- Rechteinformation
-
Der Zugriff auf das Objekt ist unbeschränkt möglich.
- Letzte Aktualisierung
-
25.03.2025, 13:46 MEZ
Datenpartner
Dieses Objekt wird bereitgestellt von:
Deutsche Nationalbibliothek. Bei Fragen zum Objekt wenden Sie sich bitte an den Datenpartner.
Deutsche Nationalbibliothek. Bei Fragen zum Objekt wenden Sie sich bitte an den Datenpartner.
Beteiligte
- Mühlhäuser, M.
- Froudakis, G.
- Zdetsis, A.
- Engels, Bernd
- Flytzanis, N.
- Peyerimhoff, S. D.
- Universität Würzburg
Entstanden
- 2011
Ähnliche Objekte (12)
Untersuchung von Hyperfeinkopplungskonstanten in Abhängigkeit von Basissatz und CI-Parametern
Study of influences of various excitation classes on ab initio calculated isotropic hyperfine coupling constants
Ab initio calculations of the vibronically averaged values for the hyperfine coupling constants in NH2, NHD and ND2
Ab initio calculation of the vibronically averaged hyperfine coupling constants in the 12Πu electronic state of CH2+
Estimation of the influence of the configurations neglected within truncated MR-CI wavefunctions on molecular properties
Detailed study of the configuration selected multi-reference configuration interaction method combined with perturbation theory to correct the wave function
A comparative ab initio study of the Si2C4, Si3C3, Si4C2 clusters
Ab initio study of the energy difference between the benzene and the cumulene form of the C6 molecule
On the correlation between the electronic structure and transport properties of [2.2]paracyclophanes and other aromatic systems
Implementation and Application of QM/MM Hybrid Methods
Theoretical investigation of ESR parameters: H2CN and H2CO+
The Electronic Structure and Optoelectronic Processes at the Interfaces in Organic Solar Cells Composed of Small Organic Molecules - A Computational Analysis of Molecular, Intermolecular, and Aggregate Aspects
Untersuchung von Hyperfeinkopplungskonstanten in Abhängigkeit von Basissatz und CI-Parametern
Study of influences of various excitation classes on ab initio calculated isotropic hyperfine coupling constants
Ab initio calculations of the vibronically averaged values for the hyperfine coupling constants in NH2, NHD and ND2
Ab initio calculation of the vibronically averaged hyperfine coupling constants in the 12Πu electronic state of CH2+
Estimation of the influence of the configurations neglected within truncated MR-CI wavefunctions on molecular properties
Detailed study of the configuration selected multi-reference configuration interaction method combined with perturbation theory to correct the wave function
A comparative ab initio study of the Si2C4, Si3C3, Si4C2 clusters
Ab initio study of the energy difference between the benzene and the cumulene form of the C6 molecule
On the correlation between the electronic structure and transport properties of [2.2]paracyclophanes and other aromatic systems
Implementation and Application of QM/MM Hybrid Methods
Theoretical investigation of ESR parameters: H2CN and H2CO+
The Electronic Structure and Optoelectronic Processes at the Interfaces in Organic Solar Cells Composed of Small Organic Molecules - A Computational Analysis of Molecular, Intermolecular, and Aggregate Aspects
Untersuchung von Hyperfeinkopplungskonstanten in Abhängigkeit von Basissatz und CI-Parametern
Study of influences of various excitation classes on ab initio calculated isotropic hyperfine coupling constants
Ab initio calculations of the vibronically averaged values for the hyperfine coupling constants in NH2, NHD and ND2
Ab initio calculation of the vibronically averaged hyperfine coupling constants in the 12Πu electronic state of CH2+
Estimation of the influence of the configurations neglected within truncated MR-CI wavefunctions on molecular properties
Detailed study of the configuration selected multi-reference configuration interaction method combined with perturbation theory to correct the wave function
A comparative ab initio study of the Si2C4, Si3C3, Si4C2 clusters
Ab initio study of the energy difference between the benzene and the cumulene form of the C6 molecule
On the correlation between the electronic structure and transport properties of [2.2]paracyclophanes and other aromatic systems
Implementation and Application of QM/MM Hybrid Methods
Theoretical investigation of ESR parameters: H2CN and H2CO+