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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 online resource (144 p.) |
| Soggetto topico | Research & information: general |
| Soggetto non controllato |
base-base interactions
boron cages cambridge structural database chalcogen bond chiral thiophosphorylated thioureas chirality control classification of base arrangement crystal structures dihydrogen bonds F...F interactions halogen bond hirshfeld surface Hirshfeld surface analyzes in situ crystallization intermolecular interactions knowledge-based analysis lattice energies lattice energy n/a NCI nickel(II) complexes organofluorine compounds packing motifs polymorph stability polymorphism QTAIM quantum chemical calculations Raman spectroscopy RNA crystallographic structures RNA structural motifs structure-property relations supramolecular chemistry thermal analysis thiazolo[2,3-b][1,3]thiazinium salts triiodide anion X-ray crystallography X-ray single crystal diffraction |
| 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 online resource (216 p.) |
| Soggetto topico | Research & information: general |
| Soggetto non controllato |
31P NMR spectroscopy
activation energy adenine aromaticity azo dyes Bader charge analysis benchmark carboxyl group computation of low-frequency Raman spectra condensed matter confinement conventional and non-conventional H-bonds CPMD crystal engineering density functional theory deuteration DFT dispersion electron charge shifts empirical Grimme corrections external electric field first-principle calculation gas phase halogen bond halogen bonding heavy drugs histamine receptor hydrogen bond hydrogen bonding hydrogen bonds IINS interfaces and surfaces IR IR spectroscopy ketone-alcohol complexes lattice energy of organic salts Lewis acid-Lewis base interactions molecular dynamics molecular recognition n/a NMR non-covalent interactions phosphine oxide pinacolone pnicogen bond polarizable continuum model proton dynamics proton transfer QTAIM Raman reaction field Reaction mechanism receptor activation solid-state NMR solvent effect spectral correlations substituent effect tetrel bond transition state structure triel bond vibrational spectroscopy |
| 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 online resource (246 p.) |
| Soggetto topico | Research & information: general |
| Soggetto non controllato |
AIM
amino-alcohols beryllium bonds bond energy estimation calculated infrared spectra CCSD charge-transfer interactions CPMD crystalline phase deuterium isotope effects on chemical shifts DFT DSC excited-state intramolecular proton transfer fragmentation methods FT-IR gas phase high-accuracy extrapolation methods Hirshfeld surface analysis hydrogen bond hydrogen bond (HB) hydrogen bond energies IINS inelastic incoherent neutron scattering interacting quantum atoms interaction energy intramolecular hydrogen bond (IHB) intramolecular hydrogen bonding intramolecular hydrogen bonds intramolecular interaction isomerization isotope ratios isotopic effect local vibrational modes matrix isolation molecular dynamics molecular tailoring approach (MTA) MP2 N-salicylidene aniline derivative n/a nitro group non-covalent interactions noncovalent interactions NQR nuclear quantum effects phase transition photobiology photochemistry photophysical properties polymorphism QTAIM quantum chemistry Raman resonance-assisted hydrogen bond SAPT Schiff base Schiff bases solvatochromism spin-spin coupling constants structures and binding energies ultrafast processes X-ray α-substitution |
| 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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