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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 |
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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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 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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New Trends in Lithium Niobate : From Bulk to Nanocrystals
| New Trends in Lithium Niobate : From Bulk to Nanocrystals |
| Autore | Corradi Gábor |
| Pubbl/distr/stampa | Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 |
| Descrizione fisica | 1 electronic resource (382 p.) |
| Soggetto topico | Research & information: general |
| Soggetto non controllato |
lithium niobate
small polaron hopping transient absorption mode-locked laser nonlinear mirror mode locking lithium tantalate crystal structure chemical composition ferroelectrics second harmonic generation lead-free piezoelectrics intrinsic defects extrinsic defects elemental doping ferromagnetism diluted-magnetic oxides LiNbO3 LiTaO3 oxide crystals lanthanides luminescence LNOI ferroelectric domains domain-wall conduction AFM thin film lithium niobate TFLN x-cut LN domain walls piezoresponse force microscopy second-harmonic generation Raman scattering electro-optics whispering gallery resonators polarons photorefractivity Marcus-Holstein’s theory Monte Carlo simulations strontium titanate self-trapped electrons oxygen vacancies defects impurity intrinsic defect paramagnetic ion electron paramagnetic resonance electron nuclear double resonance lithium vacancy lithium niobate epitaxy thin film liquid phase epitaxy molecular beam epitaxy sputtering pulsed laser deposition chemical vapor deposition lithium niobate-tantalate piezoelectric acoustic high-temperature sensor Q-factor BAW resonator parametric down-conversion photon-pair generation extended phase matching microring resonator varFDTD lithium tantalate thin film electro-optical devices lattice location radiation damage ion beam analysis hyperfine interactions charge localization lattice deformation optical response density-functional theory Bethe-Salpeter equation nanoparticles nanopowders X-ray diffraction Raman spectroscopy temperature dependence of electroconductivity bipolarons defect structure and generation Li diffusion bulk crystals thin films nanocrystals |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Altri titoli varianti | New Trends in Lithium Niobate |
| Record Nr. | UNINA-9910557609903321 |
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Corradi Gábor
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| Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Organic Conductors
| Organic Conductors |
| Autore | Naito Toshio |
| Pubbl/distr/stampa | Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 |
| Descrizione fisica | 1 electronic resource (418 p.) |
| Soggetto topico |
Technology: general issues
Chemical engineering |
| Soggetto non controllato |
organic π-radical
molecular conductor phthalocyanine three-dimensional network three-dimensional electronic system organic conductors bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF) bis(ethylenediseleno)tetrathiafulvalene (BEST) bis(ethylenedithio)tetraselenafulvalene (BETS) electrical resistivity magnetic susceptibility X-ray analysis charge-ordered state quantum chemical calculations Madelung energy magnetic property reversible transformation spin ladder nodal line semimetal single-component molecular conductor conductivity DOS tight-binding model interacting electrons in one dimension electronic and lattice instabilities renormalization group method X-ray diffraction single crystal electron density molecular orbital single-component molecular conductors extended-TTF dithiolate ligands gold dithiolate complexes (BETS)2Fe1−xGaxCl4 π-d interaction NMR charge glass heat capacity electric current electric voltage Boson peak chirality tetrathiafulvalene crystal structures band structure calculations hydrogen bonding charge-transfer salts (TMTTF)2X deuteration anions charge transport tunnel junction MOCVD quantum well co-doping solar cells (TMTSF)8(I3)5 (TMTSF)5(I3)2 (TMTSF)4(I3)4·THF organic conductor crystal structure high pressure DFT MP2 organic superconductors Beechgard salts Maxwell-Garnett approximation high-Tc pressure effect Dirac electron system resistivity magnetoresistance synchrotron X-ray diffraction band calculation correlated electron materials layered organic conductor unconventional superconductivity vortex dynamics d-wave pairing symmetry superconducting gap structure magnetic field flux-flow resistivity charge-ordered insulator electric double layer transistor organic field-effect transistor π-d system Mott insulator strongly correlated electron system multiferroic dielectric photoconductor organic semiconductors molecular orbitals pyroelectricity temperature modulation molecular ferroelectrics radiative temperature control thermal diffusion model lithium niobate first-principles calculation density-functional theory charge ordering hybrid functional electronic structure nickel-dithiolene complex cycloalkane substituent crystalline organic charge-transfer complexes disordered systems overlap integrals extended Hückel approximation Dirac electrons zero-gap semiconductors merging of Dirac cones |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910580206403321 |
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Naito Toshio
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| Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Photocatalytic Hydrogen Evolution
| Photocatalytic Hydrogen Evolution |
| Autore | Kang Misook |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2020 |
| Descrizione fisica | 1 electronic resource (136 p.) |
| Soggetto topico | Technology: general issues |
| Soggetto non controllato |
photocatalysis
H2 generation water splitting solar energy hydrogen production methanol photo-splitting heterojunction CuS@CuGaS2 electron-hole recombination perovskite oxynitride band gap density-functional theory Niobium(V) oxide graphitic carbon nitride hydrothermal synthesis H2 evolution heterostructures Z-Scheme TiO2 g-C3N4 CdS energy spherical particle disordered surface photocatalysts MoS2 MoSe2 photoelectrochemical deposition rapid-thermal annealing hydrogen evolution CO2 reduction |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910557789103321 |
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Kang Misook
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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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Properties of Transition Metals and Their Compounds at Extreme Conditions
| Properties of Transition Metals and Their Compounds at Extreme Conditions |
| Autore | Anzellini Simone |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 |
| Descrizione fisica | 1 electronic resource (254 p.) |
| Soggetto topico | Technology: general issues |
| Soggetto non controllato |
vanadate
kagome compound high pressure X-ray diffraction equation of state iodate infrared spectroscopy phase transitions grain refinement mechanical properties commercial purity aluminum zirconium Nb3Sn local atomic structure XAFS melting curves laser-heated diamond anvil cell extreme conditions synchrotron radiation transition metals iridium laser heating density-functional theory melting radial-distribution function quantum molecular dynamics melting curve solid-solid phase transition boundary multi-phase materials phase relation Earth's core iron alloys high-pressure high-temperature thermodynamics eutectic spacing Al-Si alloy superheat electrical resistivity iron sulfides high temperature Ganymede thermal convection creep testing ME21 magnesium alloy size effects miniature specimen PbTe substitutional disorder thermal expansion bulk modulus atomic displacement low temperature compression Debye temperature |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910557539503321 |
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Anzellini Simone
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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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