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A cautionary note on energy minima derived from force field calculations

✍ Scribed by J.M.A. Baas; B. van de Graaf; A. van Veen; B.M. Wepster


Publisher
Elsevier Science
Year
1978
Tongue
French
Weight
121 KB
Volume
19
Category
Article
ISSN
0040-4039

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