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Ab initio energy band structure of polycytosine

✍ Scribed by S. Suhai; Ch. Merkel; J. Ladik


Publisher
Elsevier Science
Year
1977
Tongue
English
Weight
234 KB
Volume
61
Category
Article
ISSN
0375-9601

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A flexible nudged elastic band program f
✍ Dominic R. Alfonso; Kenneth D. Jordan πŸ“‚ Article πŸ“… 2003 πŸ› John Wiley and Sons 🌐 English βš– 145 KB

## Abstract A driver program for carrying out nudged elastic band optimizations of minimum energy reaction pathways is described. This approach allows for the determination of minimum energy pathways using only energies and gradient information. The driver code has been interfaced with the GAUSSIAN