## Abstract Mass spectrometry plays an increasingly important role in the search for and quantification of novel chemically specific biomarkers. The revolutionary advances in mass spectrometry instrumentation and technology empower scientists to specifically analyze DNA and protein adducts, conside
On the application of force fields for predicting a wide variety of properties: Ethylene oxide as an example
β Scribed by Bernhard Eckl; Jadran Vrabec; Hans Hasse
- Book ID
- 108132290
- Publisher
- Elsevier Science
- Year
- 2008
- Tongue
- English
- Weight
- 379 KB
- Volume
- 274
- Category
- Article
- ISSN
- 0378-3812
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π SIMILAR VOLUMES
A force-field suitable for the calculation of the mechanical properties of poly(ethy1ene terephthalate) and their relation with the molecular structure of the polymer has been developed. The force-field parameters were derived from quantum mechanical AM1 calculations and tested against thermodynamic
The main purpose of the development of an Rh(I) Carbonyl Phosphine force field was to predict the molecular structure of Rh(I) complexes as well as to compute possible intermediates or transition states during the oxidative addition of CH 3 I to these complexes.