A new procedure for calculating molecular polarizabilities; applications using MNDO
β Scribed by Michael J.S. Dewar; James J.P. Stewart
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 376 KB
- Volume
- 111
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
In the application of long range corrections to calculation of potential energy and pressure utilizing molecular dynamics simulation, it is common to use a longer distance of cut-off to obtain more accurate results. The radial distribution function is assumed to be equal to unity in conventional ter
## Abstract A numerical procedure is outlined that is appropriate for the design of multiple quantum filter sequences targeted for the strongly coupled, multiple spin systems that occur in metabolites present in brain. The procedure uses numerical methods of solution of the density matrix equations