42 results on '"Engels, Bernd"'
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2. Methylbismuth: an organometallic bismuthinidene biradical† †Electronic supplementary information (ESI) available. CCDC 1991253. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/d0sc02410d
3. Isolation of diradical products of twisted double bonds
4. Comparison of the periodic slab approach with the finite cluster ansatz for metal-organic interfaces at the example of PTCDA on Ag(110)
5. Vinyl sulfone building blocks in covalently reversible reactions with thiols
6. Novel dengue virus NS2B/NS3 protease inhibitors
7. Electrostatic complementarity in pseudoreceptor modeling based on drug molecule crystal structures: the case of loxistatin acid (E64c)
8. Interaction Of (Benzylidene-Hydrazono)-1,4-Dihydropyridines With Beta-Amyloid, Acetylcholine, And Butyrylcholine Esterases
9. Integrierter Umweltschutz in der Metallerzeugung: Simulationsgestützte operative Produktionsplanung zur Optimierung metallurgischer Abfallverwertungsprozesse. Schlussbericht des Forschungsvorhabens
10. Integrierter Umweltschutz in der Metallerzeugung: Simulationsgestützte operative Produktionsplanung zur Optimierung metallurgischer Abfallverwertungsprozesse. Schlussbericht des Forschungsvorhabens
11. Detailed study of the configuration selected multi-reference configuration interaction method combined with perturbation theory to correct the wave function
12. Einfluß der Ladungsverteilung auf die Bindungslängen im P\(_4\)O\(_6\) Gerüst bei Verbindungen des Typs P\(_4\)O\(_6\)X
13. Theoretical Study of the Reaction O(\(^3\)P) + C\(_2\)H\(_4\) and comparison with the \(^3\)CH\(_3\) + C\(_2\)H\(_4\) Reaction
14. Ab initio investigation of the hyperfine structure in the 1\(^2\)Π\(_u\)(X\(^2\)A\(_1\), A\(^2\)B\(_1\) system of BH\(_2\))
15. A comparative ab initio study of the Si\(_2\)C\(_4\), Si\(_3\)C\(_3\), Si\(_4\)C\(_2\) clusters
16. Ab initio study of the energy difference between the benzene and the cumulene form of the C\(_6\) molecule
17. Analysis and Depertubation of the C\(^2\)Π and D\(^2\)Σ\(^+\) states of CaF
18. Study of influences of various excitation classes on ab initio calculated isotropic hyperfine coupling constants
19. On the chemi-ionization reaction O + CH ----> HCO\(^+\)+ e\(^-\). Coollinear O-CH Approach
20. Ab initio calculation of the vibronically averaged hyperfine coupling constants in the two lowest electronic states of H\(_2\)O\(^+\)
21. The Reaction of Singlet and Triplet Methylen with Ethene - A Multi-Reference CI Study
22. Ab initio calculation of the vibronically averaged hyperfine coupling constants in the 1\(^2\)Π\(_u\) electronic state of CH\(_2 ^+\)
23. Study of the hyperfine coupling constants \(^{14}\)N and \(^1\)H) of the NH\(_2\) molecule in the X\(^2\)B\(_1\) ground state and the A\(^2\)A\(_1\) excited state
24. Ab initio investigation of the vibronic structure of the C\(_2\)H spectrum Computation of the vibronically-averaged values for the Hyperfine Coupling Constants
25. Estimation of the influence of the configurations neglected within truncated MR-CI wavefunctions on molecular properties
26. Ab initio investigation of the vibronic structure of the C\(_2\)H spectrum Calculation of the hyperfine coupling constants for the three lowest lying electronic states
27. Theoretical study of the potential energy surface governing the stereochemistry in ClC\(_2\)H\(_4\) reactions
28. Ab initio configuration-interaction studies of the ground state potential energy and hyperfine coupling constants of \(^{35}\)Cl\(_2^-\)
29. Study of the hyperfine coupling constants of the moleculs NH2, NHD and ND2
30. Calculation of hyperfine coupling constants : An ab initio MRD-CI study for nitrogen to analyse the effects of the basis sets and CI parameter
31. Theoretical study of FC\(_2\)H\(_4\)
32. The hyperfine coupling constants of the X\(^3\)Σ\(^-\) state of NH : Influence of polarization functions and configuration space on the description of spin polarization
33. Study of orbital transformations in configurational interaction calculation of hyperfine coupling in nitrogen and CH molecule
34. The hyperfine coupling constants of \(^{19}\)F\(_2\)
35. Study of the 1s and 2s shell contributions to the isotropic hyperfine coupling constant in nitrogen
36. The hyperfine coupling constants of the five lowest states of CH : An ab initio MRD-CI study
37. Theoretical study of the bridging in β-Halo Ethyl
38. Similarities and differences between crystal and enzyme environmental effects on the electron density of drug molecules
39. Quantenchemische Studien zum Komplexierungsverhalten ausgewählter Rezeptorsysteme gegenüber Glycosiden und ionischen Substraten
40. A model hamiltonian tuned toward high level ab initio calculations to describe the character of excitonic states in perylenebisimide aggregates
41. Quantenchemische Modellierung der Thiol-Addition an Michael-Akzeptoren zur quantitativen Vorhersage ihrer elektrophilen Reaktivität und aquatischen Toxizität
42. Modélisation des processus de transport dans les architectures supramoléculaires et les interfaces organiques
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