Hochschulschrift
New Tabu-Search Algorithms for the Exploration of Energy Landscapes of Molecular Systems
- Weitere Titel
-
Neue Tabu-Search Algorithmen zur Untersuchung von Energielandschaften molekularer Systeme
- Standort
-
Deutsche Nationalbibliothek Frankfurt am Main
- Umfang
-
Online-Ressource
- Sprache
-
Englisch
- Anmerkungen
-
Würzburg, Universität Würzburg, Diss., 2013
- Schlagwort
-
Globale Optimierung ; Kraftfeld ; Kraftfeld-Rechnung ; Übergangszustand ; Computational chemistry ; Theoretische Chemie
Quantenchemie
- Ereignis
-
Veröffentlichung
- (wo)
-
Würzburg
- (wer)
-
Universitätsbibliothek der Universität Würzburg
- (wann)
-
2013
- Urheber
- Beteiligte Personen und Organisationen
-
Engels, Bernd
- URN
-
urn:nbn:de:bvb:20-opus-75591
- Rechteinformation
-
Der Zugriff auf das Objekt ist unbeschränkt möglich.
- Letzte Aktualisierung
-
14.08.2025, 10:53 MESZ
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.
Objekttyp
- Hochschulschrift
Beteiligte
- Grebner, Christoph
- Engels, Bernd
- Universitätsbibliothek der Universität Würzburg
Entstanden
- 2013
Ähnliche Objekte (12)
Untersuchung von Hyperfeinkopplungskonstanten in Abhängigkeit von Basissatz und CI-Parametern
Estimation of the influence of the configurations neglected within truncated MR-CI wavefunctions on molecular properties
Study of influences of various excitation classes on ab initio calculated isotropic hyperfine coupling constants
Detailed study of the configuration selected multi-reference configuration interaction method combined with perturbation theory to correct the wave function
Quantum Chemical Exploration of Potential Energy Surfaces: Reaction Cycles and Luminescence Phenomena
Computational Investigation of Pathogenic Enzymes and their Covalent Inhibition
Development of Accurate Physically Grounded Force Fields for Intermolecular Cation-$\pi$ Interactions based on SAPT Energy Decomposition Analysis and Computational Investigation of Covalent Irreversible Vinyl Sulfone-based Protease Inhibitors
The hyperfine coupling constants of the X3 Σ- state of NH : Inftuence of polarization functions and configuration space on thedescription of spin polarization
Study of orbital transformations in configurational interaction calculation of hyperfine coupling in nitrogen and CH molecule
Prediction of charge and energy transport in organic crystals with quantum chemical protocols employing the hopping model
Theoretical investigation of ESR parameters: H2CN and H2CO+
Quantum chemical description of ultrafast exciton self-trapping in perylene based materials
Untersuchung von Hyperfeinkopplungskonstanten in Abhängigkeit von Basissatz und CI-Parametern
Estimation of the influence of the configurations neglected within truncated MR-CI wavefunctions on molecular properties
Study of influences of various excitation classes on ab initio calculated isotropic hyperfine coupling constants
Detailed study of the configuration selected multi-reference configuration interaction method combined with perturbation theory to correct the wave function
Quantum Chemical Exploration of Potential Energy Surfaces: Reaction Cycles and Luminescence Phenomena
Computational Investigation of Pathogenic Enzymes and their Covalent Inhibition
Development of Accurate Physically Grounded Force Fields for Intermolecular Cation-$\pi$ Interactions based on SAPT Energy Decomposition Analysis and Computational Investigation of Covalent Irreversible Vinyl Sulfone-based Protease Inhibitors
The hyperfine coupling constants of the X3 Σ- state of NH : Inftuence of polarization functions and configuration space on thedescription of spin polarization
Study of orbital transformations in configurational interaction calculation of hyperfine coupling in nitrogen and CH molecule
Prediction of charge and energy transport in organic crystals with quantum chemical protocols employing the hopping model
Theoretical investigation of ESR parameters: H2CN and H2CO+
Quantum chemical description of ultrafast exciton self-trapping in perylene based materials
Untersuchung von Hyperfeinkopplungskonstanten in Abhängigkeit von Basissatz und CI-Parametern
Estimation of the influence of the configurations neglected within truncated MR-CI wavefunctions on molecular properties
Study of influences of various excitation classes on ab initio calculated isotropic hyperfine coupling constants
Detailed study of the configuration selected multi-reference configuration interaction method combined with perturbation theory to correct the wave function
Quantum Chemical Exploration of Potential Energy Surfaces: Reaction Cycles and Luminescence Phenomena
Computational Investigation of Pathogenic Enzymes and their Covalent Inhibition
Development of Accurate Physically Grounded Force Fields for Intermolecular Cation-$\pi$ Interactions based on SAPT Energy Decomposition Analysis and Computational Investigation of Covalent Irreversible Vinyl Sulfone-based Protease Inhibitors
The hyperfine coupling constants of the X3 Σ- state of NH : Inftuence of polarization functions and configuration space on thedescription of spin polarization
Study of orbital transformations in configurational interaction calculation of hyperfine coupling in nitrogen and CH molecule
Prediction of charge and energy transport in organic crystals with quantum chemical protocols employing the hopping model
Theoretical investigation of ESR parameters: H2CN and H2CO+