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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 |
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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Molecular Modeling in Drug Design
| Molecular Modeling in Drug Design |
| Autore | Wade Rebecca |
| Pubbl/distr/stampa | MDPI - Multidisciplinary Digital Publishing Institute, 2019 |
| Descrizione fisica | 1 electronic resource (220 p.) |
| Soggetto non controllato |
metadynamics
natural compounds virtual screening probe energies molecular dynamics simulation human ecto-5?-nucleotidase neural networks quantitative structure-activity relationship (QSAR) artificial intelligence allosterism in silico screening drug discovery amyloid fibrils mechanical stability adenosine receptors adenosine receptor ligand binding promiscuous mechanism AutoGrid dynamic light scattering resultant dipole moment density-based clustering Alzheimer’s disease drug design biophenols enzymatic assays all-atom molecular dynamics simulation fragment screening adenosine docking molecular docking cosolvent molecular dynamics turbidimetry squalene synthase (SQS) molecular recognition protein-peptide interactions extracellular loops FimH binding affinity rational drug design de novo design hyperlipidemia AR ligands aggregation property prediction PPI inhibition deep learning proteins quantitative structure-property prediction (QSPR) protein protein interactions boron cluster target-focused pharmacophore modeling ligand–protofiber interactions structure-based drug design scoring function grid maps solvent effect adhesion molecular dynamics Traditional Chinese Medicine steered molecular dynamics interaction energy EphA2-ephrin A1 molecular modeling method development |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910346839403321 |
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Wade Rebecca
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| MDPI - Multidisciplinary Digital Publishing Institute, 2019 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Recent Advances in Water and Wastewater Treatment with Emphasis in Membrane Treatment Operations
| Recent Advances in Water and Wastewater Treatment with Emphasis in Membrane Treatment Operations |
| Autore | Zouboulis Anastasios |
| Pubbl/distr/stampa | MDPI - Multidisciplinary Digital Publishing Institute, 2019 |
| Descrizione fisica | 1 electronic resource (230 p.) |
| Soggetto non controllato |
hollow fiber membranes
modeling small sized powdered ferric hydroxide ceramic membranes multiphase antimony treatment winery effluents fouling municipal wastewater sludge particle size distribution ultrafiltration coagulation HA–BSA mixtures Sb(III) water treatment chromate separation backwash duration water crisis adsorption dewatering hexavalent chromium arsenic adsorption polydimethylsiloxane vacuum membrane distillation co-treatment desalination arsenic mass transfer produced water treatment membranes process control membrane resistance granular ferric hydroxide ozonation Membrane Bioreactor hollow fibre crossflow membrane filtration microfiltration membrane filtration xDLVO theory Fe-based coagulants wastewater treatment cake resistance Sb(V) peroxone temperature drinking water trickling biofilter natural organic matter (NOM) antimony second cheese whey sodium alginate optical sensors bioethanol recovery membrane fouling interaction energy TMP adsorption kinetics water matrix multivariate statistics polluted waters natural organic matter operation solution conditions biofilm membrane bioreactor |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910669804603321 |
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Zouboulis Anastasios
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| MDPI - Multidisciplinary Digital Publishing Institute, 2019 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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