𝔖 Bobbio Scriptorium
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Polarized basis sets and the calculation of infrared intensities from nuclear electric shielding tensors

✍ Scribed by Krzysztof Wolinski; Björn O. Roos; Andrzej J. Sadlej


Publisher
Springer
Year
1985
Tongue
English
Weight
645 KB
Volume
68
Category
Article
ISSN
1432-2234

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Prediction of water's isotropic nuclear
✍ Teobald Kupka 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 551 KB

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