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Challenges in Computational Enzymology
| Challenges in Computational Enzymology |
| Autore | Moliner Vicent |
| Pubbl/distr/stampa | Frontiers Media SA, 2019 |
| Descrizione fisica | 1 electronic resource (173 p.) |
| Soggetto topico | Science: general issues |
| Soggetto non controllato |
computational chemistry
enzyme catalysis DFT QM/MM molecular modeling molecular dynamics |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910557895203321 |
Moliner Vicent
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| Frontiers Media SA, 2019 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Coordination Chemistry of Silicon
| Coordination Chemistry of Silicon |
| Autore | Inoue Shigeyoshi |
| Pubbl/distr/stampa | MDPI - Multidisciplinary Digital Publishing Institute, 2019 |
| Descrizione fisica | 1 electronic resource (225 p.) |
| Soggetto non controllato |
cluster
molecular orbital analysis bond activation X-ray diffraction silsesquioxanes digermacyclobutadiene intermetallic bond germanium computational chemistry ?-electron systems isocyanide X-ray crystallography cyclic organopolysilane disilene ruthenium platinum DFT Photostability silicon surfaces stereochemistry palladium distorted coordination 29Si NMR spectroscopy organosilicon disilanylene polymer Si–Cl activation adsorption AIM siliconoid nanoparticle disiloxane tetrols germylene hydrogen bonding TiO2 dehydrogenative alkoxylation siloxanes 2-silylpyrrolidines bonding analysis ?-chloro-?-hydrooligosilane hydrido complex oxidative addition photoreaction template surface modification titanium bromosilylenes host-guest chemistry hydrogen bonds salt-free N-heterocyclic carbines silicon cluster condensation silyliumylidenes Baird’s rule N-heterocyclic carbenes reductant main group coordination chemistry molecular cage subvalent compounds isomerization silanetriols germathioacid chloride dehydrobromination N-heterocyclic carbene mechanistic insights ligand-exchange reaction bridging silylene ligand dye-sensitized solar cell silylene computation functionalization silicon digermene N-Heterocyclic tetrylene density functional theory primary silane small molecule activation excited state aromaticity germanethione supramolecular chemistry |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910346672303321 |
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Inoue Shigeyoshi
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| MDPI - Multidisciplinary Digital Publishing Institute, 2019 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Feature Papers in Compounds
| Feature Papers in Compounds |
| Autore | Mejuto Juan C |
| Pubbl/distr/stampa | Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 |
| Descrizione fisica | 1 electronic resource (234 p.) |
| Soggetto topico |
Technology: general issues
Chemical engineering |
| Soggetto non controllato |
atropisomerism
4,4'-bipyridine pyridine N-oxidation halogenation halogen bond cyanation Finkelstein reaction Suzuki coupling Orchis scent gas chromatography mass spectrometry solid-phase microextraction quantum chemistry computational chemistry molecular dynamics modeling open-source software proprietary software Himantoglossum solid phase microextraction iodination alkanes alkenes alkynes alkyl carbonyls elemental iodine iodides Zutano variety avocado oil Soxhlet extraction ultrasound-assisted extraction volatiles ripening over-ripe HS-SPME-GC-MS Basilicata Barlia robertiana Himantoglossum robertianum mantel test Orchidaceae pollination syndrome Italy volatile compounds solvolysis aryldiazonium ions perchlorate anions silicon carbide (SiC) 3C-SiC powder 4H-SiC crystal impurities photoluminescence pnictogen bonding nitrogen as pnictogen bond donor geometries crystal structure analysis ICSD and CSD database analyses MESP characterizations sum of the van der Waals radii concept Dactylorhiza volatile organic compounds thiosemicarbazone metal complexes DNA interactions biological activity thiazolidinedione microwave synthesis compound library rosiglitazone Knoevangel condensation biodiesel production crude glycerin carbon materials |
| ISBN | 3-0365-5988-4 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910639987403321 |
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Mejuto Juan C
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| Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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In Silico Methods for Drug Design and Discovery
| In Silico Methods for Drug Design and Discovery |
| Autore | Brogi Simone |
| Pubbl/distr/stampa | Frontiers Media SA, 2020 |
| Descrizione fisica | 1 electronic resource (504 p.) |
| Soggetto topico | Science: general issues |
| Soggetto non controllato |
chemoinformatics
computational chemistry computational methods in medicinal chemistry computer-aided-drug design drug discovery molecular modeling web-servers |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910557626503321 |
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Brogi Simone
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| Frontiers Media SA, 2020 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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On the diverse bonding situations in nanostructures : an ab initio computational study
| On the diverse bonding situations in nanostructures : an ab initio computational study |
| Autore | Pankewitz Tobias |
| Pubbl/distr/stampa | KIT Scientific Publishing, 2010 |
| Descrizione fisica | 1 electronic resource (VIII, 131 p. p.) |
| Soggetto non controllato |
open-cage fullerenes
single-walled carbon nanotubes subvalent aluminium and magnesium compounds computational chemistry nanostructures |
| ISBN | 1000013975 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Altri titoli varianti | On the diverse bonding situations in nanostructures |
| Record Nr. | UNINA-9910346919203321 |
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Pankewitz Tobias
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| KIT Scientific Publishing, 2010 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Recent Advances in Post-Lithium Ion Batteries
| Recent Advances in Post-Lithium Ion Batteries |
| Autore | Quartarone Eliana |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 |
| Descrizione fisica | 1 electronic resource (116 p.) |
| Soggetto topico |
Research & information: general
Technology: general issues |
| Soggetto non controllato |
metal-air
zinc-air modeling simulation computational chemistry sodium-ion battery cathode solution combustion synthesis capacity retention Na0.44MnO2 garnet solid electrolyte lithium metal interface charge-transfer resistance polymer electrolyte single-ion conducting ionic conductivity Raman spectroscopy lithium glycerolate lithium single-ion conductor EIS Fourier-Transform Infrared Spectroscopy cycling catalyst carbon nanotubes Li-O2 battery |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910557427803321 |
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Quartarone Eliana
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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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