Please use this identifier to cite or link to this item:
https://olympias.lib.uoi.gr/jspui/handle/123456789/10289| Title: | Density functional study of a model amide. Prediction of formamide geometry, dipole moment, IR harmonic vibration nu(C=O) and GIAO NMR shieldings |
| Institution and School/Department of submitter: | Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας |
| Keywords: | dft and ab initio rhf and mp2 calculations amide bond,formamide,c=o harmonic vibrations,giao nmr,post-hartree-fock,ab-initio,molecular-structure,semiempirical methods,n-methylacetamide,bonded complexes,chemical-shift,solvent,systems,dimer |
| URI: | https://olympias.lib.uoi.gr/jspui/handle/123456789/10289 |
| ISSN: | 0166-1280 |
| Link: | <Go to ISI>://000090110500015 http://ac.els-cdn.com/S0166128000004413/1-s2.0-S0166128000004413-main.pdf?_tid=3ed3e856-3247-11e3-a47a-00000aab0f02&acdnat=1381476913_25a9f4bc0b1011dcb64debad0d7cdfb3 |
| Publisher: | Elsevier |
| Appears in Collections: | Άρθρα σε επιστημονικά περιοδικά ( Ανοικτά). ΧΗΜ |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| Kupka-2000-Density functional s.pdf | 253.46 kB | Adobe PDF | View/Open Request a copy |
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