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Chemical Bonding in Crystals and Their Properties
| Chemical Bonding in Crystals and Their Properties |
| Autore | Vologzhanina Anna V |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2020 |
| Descrizione fisica | 1 electronic resource (144 p.) |
| Soggetto topico | Research & information: general |
| Soggetto non controllato |
organofluorine compounds
polymorphism QTAIM NCI quantum chemical calculations lattice energy intermolecular interactions F...F interactions boron cages dihydrogen bonds hirshfeld surface cambridge structural database crystal structures knowledge-based analysis structure-property relations supramolecular chemistry chalcogen bond halogen bond triiodide anion Raman spectroscopy thermal analysis thiazolo[2,3-b][1,3]thiazinium salts RNA structural motifs base-base interactions classification of base arrangement RNA crystallographic structures chiral thiophosphorylated thioureas chirality control nickel(II) complexes X-ray single crystal diffraction X-ray crystallography in situ crystallization Hirshfeld surface analyzes lattice energies packing motifs polymorph stability |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910674048503321 |
Vologzhanina Anna V
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| Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2020 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Gulliver in the Country of Lilliput : An Interplay of Noncovalent Interactions
| Gulliver in the Country of Lilliput : An Interplay of Noncovalent Interactions |
| Autore | Shenderovich Ilya |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 |
| Descrizione fisica | 1 electronic resource (216 p.) |
| Soggetto topico | Research & information: general |
| Soggetto non controllato |
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 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Altri titoli varianti | Gulliver in the Country of Lilliput |
| Record Nr. | UNINA-9910557117203321 |
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Shenderovich Ilya
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| Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Intramolecular Hydrogen Bonding 2021
| Intramolecular Hydrogen Bonding 2021 |
| Autore | Jabłoński Mirosław |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 |
| Descrizione fisica | 1 electronic resource (246 p.) |
| Soggetto topico | Research & information: general |
| Soggetto non controllato |
intramolecular interaction
interaction energy hydrogen bond intramolecular hydrogen bonds deuterium isotope effects on chemical shifts isotope ratios hydrogen bond energies intramolecular hydrogen bonding high-accuracy extrapolation methods QTAIM non-covalent interactions local vibrational modes hydrogen bond (HB) intramolecular hydrogen bond (IHB) molecular tailoring approach (MTA) fragmentation methods bond energy estimation noncovalent interactions structures and binding energies charge-transfer interactions spin-spin coupling constants polymorphism isomerization phase transition nitro group matrix isolation IINS FT-IR Raman X-ray NQR DSC DFT Schiff base N-salicylidene aniline derivative photophysical properties solvatochromism Hirshfeld surface analysis amino-alcohols α-substitution beryllium bonds calculated infrared spectra interacting quantum atoms resonance-assisted hydrogen bond Schiff bases inelastic incoherent neutron scattering isotopic effect excited-state intramolecular proton transfer photochemistry photobiology quantum chemistry molecular dynamics ultrafast processes gas phase crystalline phase MP2 CCSD AIM SAPT nuclear quantum effects CPMD |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910557663903321 |
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Jabłoński Mirosław
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| Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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