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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 online resource (173 p.) |
| Soggetto topico | Science: general issues |
| Soggetto non controllato |
computational chemistry
DFT enzyme catalysis molecular dynamics molecular modeling QM/MM |
| 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 online resource (225 p.) |
| Soggetto topico | Chemistry |
| Soggetto non controllato |
?-chloro-?-hydrooligosilane
?-electron systems N-heterocyclic carbene N-heterocyclic carbenes N-heterocyclic carbines N-Heterocyclic tetrylene 29Si NMR spectroscopy 2-silylpyrrolidines adsorption AIM Baird's rule bond activation bonding analysis bridging silylene ligand bromosilylenes cluster computation computational chemistry condensation cyclic organopolysilane dehydrobromination dehydrogenative alkoxylation density functional theory DFT digermacyclobutadiene digermene disilanylene polymer disilene disiloxane tetrols distorted coordination dye-sensitized solar cell excited state aromaticity functionalization germanethione germanium germathioacid chloride germylene host-guest chemistry hydrido complex hydrogen bonding hydrogen bonds intermetallic bond isocyanide isomerization ligand-exchange reaction main group coordination chemistry mechanistic insights molecular cage molecular orbital analysis nanoparticle organosilicon oxidative addition palladium photoreaction Photostability platinum primary silane reductant ruthenium salt-free Si-Cl activation silanetriols silicon silicon cluster silicon surfaces siliconoid siloxanes silsesquioxanes silylene silyliumylidenes small molecule activation stereochemistry subvalent compounds supramolecular chemistry surface modification template TiO2 titanium X-ray crystallography X-ray diffraction |
| 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 online 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 online resource (VIII, 131 p. p.) |
| Soggetto topico | Chemistry |
| Soggetto non controllato |
computational chemistry
nanostructures open-cage fullerenes single-walled carbon nanotubes subvalent aluminium and magnesium compounds |
| 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 online resource (116 p.) |
| Soggetto topico |
Research & information: general
Technology: general issues |
| Soggetto non controllato |
capacity retention
carbon nanotubes catalyst cathode charge-transfer resistance computational chemistry cycling EIS Fourier-Transform Infrared Spectroscopy garnet interface ionic conductivity Li-O2 battery lithium glycerolate lithium metal lithium single-ion conductor metal-air modeling Na0.44MnO2 polymer electrolyte Raman spectroscopy simulation single-ion conducting sodium-ion battery solid electrolyte solution combustion synthesis zinc-air |
| 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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