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2D Materials and Van der Waals Heterostructures : Physics and Applications
| 2D Materials and Van der Waals Heterostructures : Physics and Applications |
| Autore | Bartolomeo Antonio |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2020 |
| Descrizione fisica | 1 electronic resource (170 p.) |
| Soggetto topico | Technology: general issues |
| Soggetto non controllato |
ZnO/WS2
ZnO/WSe2 photocatalysis hybrid density functional copper vanadate photoanode water splitting graphene oxide Stone–Wales defected graphene half-metallocene adsorption energy density of states and magnetic property palladium selenide monolayer physical properties light-harvesting performance type-II heterostructure first principles calculations 2D materials field effect transistors PMMA tungsten diselenide graphene/MoS2 heterostructure optical properties electronic structure Layer-dependent Indium Selenide density functional theory work function MXene Ti3C2Tx transition metal dichalcogenides surface plasmon resonance sensitivity CdS/g-C3N4 strain-tunable WS2 large-area CVD fluorescence emission Raman mapping mechanical behaviors electronic properties photocatalytic properties graphene Schottky barrier diode photodetector heterojunction MOS (Metal Oxide Semiconductor) capacitor responsivity transition metal dichalcogenide van der Waals heterostructure photodetection photovoltaics |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Altri titoli varianti | 2D Materials and Van der Waals Heterostructures |
| Record Nr. | UNINA-9910557146803321 |
Bartolomeo Antonio
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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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A Themed Issue Dedicated to Professor John B. Goodenough on the Occasion of His 100th Birthday Anniversary
| A Themed Issue Dedicated to Professor John B. Goodenough on the Occasion of His 100th Birthday Anniversary |
| Autore | Jobic Stephane |
| Pubbl/distr/stampa | Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 |
| Descrizione fisica | 1 electronic resource (256 p.) |
| Soggetto topico |
Research & information: general
Chemistry Physical chemistry |
| Soggetto non controllato |
structure
bonding physical properties collective or localized electrons exchange integral p-magnetism boron sub-oxide interstitial atoms DFT DOS ELF charge density plots bifunctional catalyst hybrid catalyst oxygen reduction reaction oxygen evolution reaction four-electron pathway lithium ionic conductor perovskite structure solid electrolyte oxide lithium-sulfur batteries tungsten oxide nanowire interlayer thiosulfate mediator Keywords: spin exchange magnetic orbitals ligand p-orbital tails M-L-M exchange M-L...L-M exchange α-CuV2O6 LiCuVO4 (CuCl)LaNb2O7 Cu3(CO3)2(OH)2 spin Hamiltonian magnetism energy-mapping analysis four-state method Green's function method magnetic ground state spin exchange magnetic anisotropy molecular anion MPS3 qualitative rules batteries positive electrode vanadium phosphates covalent vanadyl bond mixed anion density functional theory quantum Monte Carlo fast Li+ ion conductor Li-ion battery spinel solid-state battery cathode-electrolyte interface indigo carmine solid polymer electrolyte solid state battery LMP® technology organic battery layered oxide cathodes alkali-alkali interactions electronic structure Li diffusion defect engineering perovskite electrolyte lithium-ion battery migration pathway anisotropic response cathode polyanion high-voltage |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910566469803321 |
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Jobic Stephane
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| Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Amide Bond Activation
| Amide Bond Activation |
| Autore | Szostak Michal |
| Pubbl/distr/stampa | MDPI - Multidisciplinary Digital Publishing Institute, 2019 |
| Descrizione fisica | 1 electronic resource (466 p.) |
| Soggetto non controllato |
N-heterocyclic carbene
non planar amide ruthenium (Ru) physical organic chemistry gemcitabine prodrug pyramidal amides bridged sultams catalysis dipeptides N-(1-naphthyl)acetamide C-N ? bond cleavage steric effects peptide bond cleavage transition-metal-free palladium N-heterocyclic carbenes (NHCs) addition reaction C–O activation rhodium metal complexes carbanions thioamidation amide bond intramolecular catalysis antiviral activity additivity principle pre-catalysts C–N bond cleavage bridged lactams C–H acidity arynes twisted amides organic synthesis amination Suzuki-Miyaura tert-butyl cyclopentadienyl complexes C-S formation enzymes DFT study sulfonamide bond N HERON reaction primaquine entropy amide activation amidation synthesis amide hydrolysis carbonylicity amide bond activation amide bond resonance aminosulfonylation molecular dynamics model compound in situ amide homogeneous catalysis heterocycles anomeric effect multi-component coupling reaction kinetic excited state C–H bond cleavage palladium catalysis amides thiourea formylation alkynes cis/trans isomerization amide C–N bond activation intein C-H functionalization succindiamide amide bonds crown ether aminoacylation directing groups cytostatic activity reaction thermodynamics acyl transfer transition metals N-dimethylformamide DMAc acylative cross-coupling C-H/C-N activation nickel catalysis antibacterial screening sodium aryl thioamides Winkler-Dunitz parameters catalyst N-dimethylacetamide base-catalyed hydrolysis nitrogen heterocycles cross-coupling insertion amidicity nitro-aci tautomerism activation carbonylation transamidation amine distortion Pd-catalysis rotational barrier energy hypersensitivity N–C activation metabolic stability [2+2+2] annulation twisted amide protease cyanation amide resonance trialkylborane catalysts biofilm eradication pharmacokinetics pancreatic cancer cells DMF aryl esters Michael acceptor fumardiamide water solvation ester bond activation cyclization nuclear magnetic resonance secondary amides reaction mechanism density functional theory density-functional theory amino acid transporters |
| ISBN | 3-03921-204-4 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910346843703321 |
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Szostak Michal
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| MDPI - Multidisciplinary Digital Publishing Institute, 2019 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Calixarene Complexes: Synthesis, Properties and Applications
| Calixarene Complexes: Synthesis, Properties and Applications |
| Autore | Berberan-Santos Mario |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 |
| Descrizione fisica | 1 electronic resource (198 p.) |
| Soggetto topico | Research & information: general |
| Soggetto non controllato |
thiosemicarbazone
calix[4]arene metal complex X-ray structure antimicrobial anticancer copper supramolecular inclusion complex fluorescence sensor density functional theory calix[3]arenes metacyclophanes calixarene-analogous metacyclophanes inherent chirality host-guest chemistry dihomooxacalix[4]arenes naphthyl(thio)urea anion receptors alkylammonium hydrochlorides ditopic receptors chiral recognition NMR studies UV-Vis absorption studies fluorescence studies X-ray diffraction DFT calculations calixarene resorcinarene pillararene antibiotic fungicide biofilm inhibition calixarenes threading chirality barfate salts pseudorotaxane chiral axles chiral wheels calixarene-like structure polyoxometalates nitronate crystal structure host–guest chemistry anion receptor anion sensors lanthanides UV–vis studies quantum yields lifetime measurements noncovalent synthesis hierarchical control calix[4]tubes metallo-porphyrins phthalimide derivatives conventional synthesis microwave irradiation ball milling NMR spectroscopy electronic absorption and fluorescence studies |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Altri titoli varianti | Calixarene Complexes |
| Record Nr. | UNINA-9910557365803321 |
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Berberan-Santos Mario
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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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Carbon Ligands : From Fundamental Aspects to Applications
| Carbon Ligands : From Fundamental Aspects to Applications |
| Autore | Canac Yves |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 |
| Descrizione fisica | 1 electronic resource (311 p.) |
| Soggetto topico | Research & information: general |
| Soggetto non controllato |
carbenes
ylides DFT calculations electronic structure catalysis ligands structure-activity relationship NHC nanoparticle calixarene palladium catalyst Suzuki-Miyaura reaction amino-acids water carbon ligand amide negative charge phosphonium ylide oxide pincer metathesis ruthenium nitro catalysts NHC ligands olefins selenonium ylides selenonium salts chirality stereogenic selenium atom asymmetric synthesis optical resolution reactivity malaria Plasmodium falciparum gold NHC-ligands hybrid molecules drug resistance N-heterocyclic carbene platinum metal complexes 195Pt NMR N-heterocyclic carbenes imidazole spectroscopy X-ray mercury(II) complex T-shaped carbodiphosphorane phosphorus ylides pincer ligands coordination chemistry Cu(I) complex photoluminescence titanium hafnium copolymerization of epoxide with CO2 density functional theory natural bond orbitals aromaticity ion pairs alkali metals tropylidenyl ions cyclooctatetraene ions rhodium electron paramagnetic resonance (EPR) spectroscopy density functional theory (DFT) electrochemistry carbone complexes carbido complexes transition metal complexes chemical bonding pincer ligand macrocycle lithium potassium intramolecular C-H activation dehydrogenation carbone ligand germylene coordination ylide |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Altri titoli varianti | Carbon Ligands |
| Record Nr. | UNINA-9910557372703321 |
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Canac Yves
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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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Commemorative Issue in Honor of Professor Karlheinz Schwarz on the Occasion of His 80th Birthday
| Commemorative Issue in Honor of Professor Karlheinz Schwarz on the Occasion of His 80th Birthday |
| Autore | Chermette Henry |
| Pubbl/distr/stampa | Basel, : MDPI Books, 2022 |
| Descrizione fisica | 1 electronic resource (264 p.) |
| Soggetto topico |
Research & information: general
Chemistry Physical chemistry |
| Soggetto non controllato |
density functional theory
Coulomb systems excited states nodal variational principle DFT anatase TiO2(101) surface adsorption energy Bader charge helium atom screened Coulomb potential variational Monte Carlo method Lagrange mesh method comparison theorem TD-DFT MC-PDFT Lie-Clementi Colle-Salvetti OLEDs subphthalocyanines UV-visible spectra axial substituents peripheral substituents time-dependent DFT hexatetra-carbon electrical properties molecular aggregates singlet excitons triplet excitons TDDFT charge-transfer states charge-resonance states Frenkel states localized excitations diabatic states adiabatic states semiconductors oscillator strength hybrid exchange-correlation functional non-local potential statistics methods comparison benchmarking band gaps atomization energy DFT codes electronic structure calculation numerical accuracy and precision kinetic functional Yukawa potential periodic DFTB deMonNano graphene graphite benzene dimers deposited benzene supported clusters weighted mulliken charges LAPW method APW+lo method all-electron DFT density matrix functional embedding density-functional theory householder transformation He atomic basis sets helium dimer He2 potential well correlation energy complete basis set sigma basis set atomic multiplet theory crystal/ligand-field theory coordination compounds electronic structure Cu2OCl2 Cu2OBr2 Cu2OI2 oxyhalides magnetic couplings Néel temperature chemical pressure NMR machine learning zeolites |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910595067303321 |
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Chermette Henry
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| Basel, : MDPI Books, 2022 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Computational Methods for Polymers
| Computational Methods for Polymers |
| Autore | Soroush Masoud |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2020 |
| Descrizione fisica | 1 electronic resource (320 p.) |
| Soggetto topico | History of engineering & technology |
| Soggetto non controllato |
rapid tooling
additive manufacturing failure modes injection molding modeling olefin gas phase kinetics hyperbranched Monte Carlo simulation radius of gyration span length continuous stirred-tank reactor data-driven parameter estimation retrospective cost model refinement algorithm global sensitivity analysis polyolefin synthesis olefin copolymerization reactivity ratios electronic effects salan catalysts post-metallocene DFT insertion kinetics olefin capture PolyEThyleneAmidoAmine (PETAA) dendrimer molecular topological indices Eccentric connectivity index copolymerization design of experiments reactivity ratio estimation terpolymerization PLP-SEC n-butyl acrylate degree of branching nanostar dendrimer irregularity measure complexity of structure NS1[p] NS2[p] NS3[p] subspace identification polymer processing model predictive control rotational molding batch process modeling and control method of moments free-radical polymerization methyl acrylate thermal polymerization high-temperature polymerization molecular graph irregularity indices dendrimers density functional theory inhibitors phenolic stable nitroxide radicals styrene polymerization RAFT polymerization multi-rate observer nonlinear sampled-data system measurements with delay parameter fitting droplet impact viscoelasticity volume of fluid method process intensification operability modularity process modeling and simulation |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910557486203321 |
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Soroush Masoud
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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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Computational Quantum Physics and Chemistry of Nanomaterials
| Computational Quantum Physics and Chemistry of Nanomaterials |
| Autore | Šob Mojmír |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 |
| Descrizione fisica | 1 electronic resource (198 p.) |
| Soggetto topico | Research & information: general |
| Soggetto non controllato |
BTF
TATB CL-20 cocrystal energetic materials shock sensitivity large-scale ab initio molecular dynamics simulations AlN low-dimensional material atomic cluster electronic structure HSE06 hybrid functional CsPbBr3 CsPb2Br5 solvent polarity CTAB phase transition high-entropy alloys generalized stacking fault energy first-principles interfacial energy surface energy nanoparticles gold ab initio molecular mechanics fcc Ni tilt Σ5(210) grain boundary vacancy Si and Al impurity grain boundary energy segregation energy defects binding energies magnetism ferroelectricity SnTe nanoribbon nanoflakes critical size density-functional theory thermodynamics silver decahedron excess energy ab initio calculations dye-sensitized solar cells azobenzene density functional theory topological insulators magnetic doping defects environment and health first-principles physics DFT hazardous gas |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910557583503321 |
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Šob Mojmír
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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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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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Cornerstones in Contemporary Inorganic Chemistry
| Cornerstones in Contemporary Inorganic Chemistry |
| Autore | Gregory Duncan |
| Pubbl/distr/stampa | Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 |
| Descrizione fisica | 1 electronic resource (342 p.) |
| Soggetto topico |
Research & information: general
Chemistry Inorganic chemistry |
| Soggetto non controllato |
cyanoguanidine
silver crystal structure chemical bonding CuII pyridine amides pyrazine amide amino benzamides EPR spectroscopy lanthanides Schiff base synthetic strategies single-molecule magnets Atomic Layer Deposition Ni catalyst reforming catalyst thermodynamics metallopharmaceuticals cancer stem cells copper bioinorganic chemistry medicinal inorganic chemistry reactive oxygen species metal-carbonyl complexes [FeFe]-hydrogenases density functional theory time-dependent DFT organometallic photochemistry crystalline borosilicate actinides supercritical hydrothermal synthesis waste forms thorium rhenium ruthenium metal-metal bonds uranium ceria hydrothermal catalysis nanomaterials crystallisation 4,2':6',4"-terpyridine 3,2':6',3"-terpyridine coordination polymer isomers lithium potassium Nacnac β-diketiminate tricyclohexylphenyl steric bulk silver complexes permanganates perchlorates perrhenate pyridine structure spectroscopy thermal behavior heterogenous catalyst metal-organic framework (MOF) olefin epoxidation carbon dioxide cycloaddition f-element lanthanide actinide multidentate ligand macrocycle ammonothermal synthesis fluoride aluminum speciation equilibria thermodynamic stability peptides multivariate linear regression poisoning effect of polar monomers Brookhart-type catalysts Zintl clusters X-ray crystallography Density Functional Theory |
| ISBN | 3-0365-5705-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910674373303321 |
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Gregory Duncan
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| Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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