Gulliver in the Country of Lilliput

Noncovalent interactions are the bridge between ideal gas abstraction and the real world. For a long time, they were covered by two terms: van der Waals interactions and hydrogen bonding. Both experimental and quantum chemical studies have contributed to our understanding of the nature of these inte...

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Μορφή:	Online
Γλώσσα:	Αγγλικά
Έκδοση:	MDPI - Multidisciplinary Digital Publishing Institute 2021
Θέματα:	solvent effect hydrogen bond NMR condensed matter polarizable continuum model reaction field external electric field proton transfer halogen bond phosphine oxide 31P NMR spectroscopy IR spectroscopy non-covalent interactions spectral correlations Reaction mechanism first-principle calculation Bader charge analysis activation energy transition state structure conventional and non-conventional H-bonds empirical Grimme corrections lattice energy of organic salts computation of low-frequency Raman spectra confinement solid-state NMR molecular dynamics interfaces and surfaces substituent effect aromaticity adenine Lewis acid–Lewis base interactions tetrel bond pnicogen bond triel bond electron charge shifts proton dynamics carboxyl group CPMD DFT IINS IR Raman crystal engineering halogen bonding azo dyes QTAIM dispersion ketone–alcohol complexes density functional theory hydrogen bonds molecular recognition vibrational spectroscopy gas phase benchmark pinacolone deuteration heavy drugs histamine receptor hydrogen bonding receptor activation n/a thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general
Διαθέσιμο Online:	ONIX_20210501_9783036504308_279
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Gulliver in the Country of Lilliput

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