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  • Obsah kapitoly je zaměřený zejména na objasnění souvislostí mezi experimentem NMR a teoretickými vypočetními metodami. Přehled moderních výpočetních metod ukazuje jejich použití při strukturní interpretaci NMR spektroskopických dat. (cs)
  • The main goal of this chapter is to provide a basis for underestanding basic connections between NMR experiment and in silico computer simulation techniques. We outline the capability of modern theoretical approaches to assist with interpretation of experimental NMR data in terms of molecular structure.
  • The main goal of this chapter is to provide a basis for underestanding basic connections between NMR experiment and in silico computer simulation techniques. We outline the capability of modern theoretical approaches to assist with interpretation of experimental NMR data in terms of molecular structure. (en)
Title
  • Quantum chemical calculations of NMR parameters
  • Kvantové chemické výpočty parametru NMR (cs)
  • Quantum chemical calculations of NMR parameters (en)
skos:prefLabel
  • Quantum chemical calculations of NMR parameters
  • Kvantové chemické výpočty parametru NMR (cs)
  • Quantum chemical calculations of NMR parameters (en)
skos:notation
  • RIV/61388963:_____/06:00048147!RIV07-AV0-61388963
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  • 513;536
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  • P(1K04011), P(GA203/05/0388), Z(AV0Z40550506), Z(AV0Z60220518)
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  • 496214
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  • RIV/61388963:_____/06:00048147
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  • NMR; quantum chemical calculations; chemical shielding; spin-spin coupling (en)
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  • [1F6B6A4F861B]
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  • Dordrecht
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  • Challenges and Advances in Computional Chemistr...
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  • Computational Studies of RNA and DNA
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  • Sychrovský, Vladimír
  • Trantírek, Lukáš
  • Schöfberger, W.
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number of pages
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  • Springer-Verlag
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  • 978-1-4020-4794-7
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