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Quantum chemical calculations of molecular properties of V2O5 clusters

✍ Scribed by M. Witko; R. Tokarz; J. Haber

Book ID
103693478
Publisher
Elsevier Science
Year
1991
Weight
624 KB
Volume
66
Category
Article
ISSN
0304-5102

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## Abstract Herein, we present theoretical results on the conformational properties of benzylpenicillin, which are characterized by means of quantum chemical calculations (MP2/6‐31G\* and B3LYP/6‐31G\*) and classical molecular dynamics simulations (5 ns) both in the gas phase and in aqueous solutio