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Amide Bond Activation / Michal Szostak
| Amide Bond Activation / Michal Szostak |
| Autore | Szostak Michał |
| Pubbl/distr/stampa | MDPI - Multidisciplinary Digital Publishing Institute, 2019 |
| Descrizione fisica | 1 electronic resource (466 p.) |
| Soggetto topico | Chemistry |
| 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 |
9783039212040
3039212044 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910346843703321 |
Szostak Michał
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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 online resource (198 p.) |
| Soggetto topico | Research & information: general |
| Soggetto non controllato |
ab initio
ab initio calculations AlN atomic cluster azobenzene BTF CL-20 cocrystal critical size CsPb2Br5 CsPbBr3 CTAB decahedron defects defects binding energies density functional theory density-functional theory DFT dye-sensitized solar cells electronic structure energetic materials environment and health excess energy fcc Ni ferroelectricity first-principles first-principles physics generalized stacking fault energy gold grain boundary energy hazardous gas high-entropy alloys HSE06 hybrid functional interfacial energy large-scale ab initio molecular dynamics simulations low-dimensional material magnetic doping magnetism molecular mechanics n/a nanoflakes nanoparticles nanoribbon phase transition segregation energy shock sensitivity Si and Al impurity silver SnTe solvent polarity surface energy TATB thermodynamics tilt Σ5(210) grain boundary topological insulators vacancy |
| 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 online resource (382 p.) |
| Soggetto topico | Research and information: general |
| Soggetto non controllato |
acoustic
AFM BAW resonator Bethe-Salpeter equation bipolarons bulk crystals charge localization chemical composition chemical vapor deposition crystal structure defect structure and generation defects density-functional theory diluted-magnetic oxides domain walls domain-wall conduction electro-optical devices electro-optics electron nuclear double resonance electron paramagnetic resonance elemental doping epitaxy extended phase matching extrinsic defects ferroelectric domains ferroelectrics ferromagnetism high-temperature hyperfine interactions impurity intrinsic defect intrinsic defects ion beam analysis lanthanides lattice deformation lattice location lead-free piezoelectrics Li diffusion LiNbO3 liquid phase epitaxy LiTaO3 lithium lithium niobate lithium niobate-tantalate lithium tantalate lithium tantalate thin film lithium vacancy LNOI luminescence Marcus-Holstein's theory microring resonator mode-locked laser molecular beam epitaxy Monte Carlo simulations nanocrystals nanoparticles nanopowders niobate nonlinear mirror mode locking optical response oxide crystals oxygen vacancies paramagnetic ion parametric down-conversion photon-pair generation photorefractivity piezoelectric piezoresponse force microscopy polarons pulsed laser deposition Q-factor radiation damage Raman scattering Raman spectroscopy second harmonic generation second-harmonic generation self-trapped electrons sensor small polaron hopping sputtering strontium titanate temperature dependence of electroconductivity TFLN thin film thin film lithium niobate thin films transient absorption varFDTD whispering gallery resonators x-cut LN X-ray diffraction |
| 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 online resource (418 p.) |
| Soggetto topico |
Industrial chemistry and chemical engineering
Technology: general issues |
| Soggetto non controllato |
(BETS)2Fe1−xGaxCl4
(TMTSF)4(I3)4·THF (TMTSF)5(I3)2 (TMTSF)8(I3)5 (TMTTF)2X anions band calculation band structure calculations Beechgard salts bis(ethylenediseleno)tetrathiafulvalene (BEST) bis(ethylenedithio)tetraselenafulvalene (BETS) bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF) Boson peak charge glass charge ordering charge transport charge-ordered insulator charge-ordered state charge-transfer salts chirality co-doping conductivity correlated electron materials crystal structure crystal structures crystalline organic charge-transfer complexes cycloalkane substituent d-wave pairing symmetry density-functional theory deuteration DFT dielectric Dirac electron system Dirac electrons disordered systems DOS electric current electric double layer transistor electric voltage electrical resistivity electron density electronic and lattice instabilities electronic structure extended Hückel approximation extended-TTF dithiolate ligands first-principles calculation flux-flow resistivity gold dithiolate complexes heat capacity high pressure high-Tc hybrid functional hydrogen bonding interacting electrons in one dimension layered organic conductor lithium niobate Madelung energy magnetic field magnetic property magnetic susceptibility magnetoresistance Maxwell-Garnett approximation merging of Dirac cones MOCVD molecular conductor molecular ferroelectrics molecular orbital molecular orbitals Mott insulator MP2 multiferroic n/a nickel-dithiolene complex NMR nodal line semimetal organic conductor organic conductors organic field-effect transistor organic semiconductors organic superconductors organic π-radical overlap integrals photoconductor phthalocyanine pressure effect pyroelectricity quantum chemical calculations quantum well radiative temperature control renormalization group method resistivity reversible transformation single crystal single-component molecular conductor single-component molecular conductors solar cells spin ladder strongly correlated electron system superconducting gap structure synchrotron X-ray diffraction temperature modulation tetrathiafulvalene thermal diffusion model three-dimensional electronic system three-dimensional network tight-binding model tunnel junction unconventional superconductivity vortex dynamics X-ray analysis X-ray diffraction zero-gap semiconductors π-d interaction π-d system |
| 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 online resource (136 p.) |
| Soggetto topico | Technology: general issues |
| Soggetto non controllato |
band gap
CdS CO2 reduction CuS@CuGaS2 density-functional theory disordered surface electron-hole recombination energy g-C3N4 graphitic carbon nitride H2 evolution H2 generation heterojunction heterostructures hydrogen evolution hydrogen production hydrothermal synthesis methanol photo-splitting MoS2 MoSe2 n/a Niobium(V) oxide perovskite oxynitride photocatalysis photocatalysts photoelectrochemical deposition rapid-thermal annealing solar energy spherical particle TiO2 water splitting Z-Scheme |
| 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 online resource (254 p.) |
| Soggetto topico | Technology: general issues |
| Soggetto non controllato |
Al-Si alloy
atomic displacement bulk modulus commercial purity aluminum compression creep testing Debye temperature density-functional theory Earth's core electrical resistivity equation of state eutectic spacing extreme conditions Ganymede grain refinement high pressure high temperature high-pressure high-temperature infrared spectroscopy iodate iridium iron alloys iron sulfides kagome compound laser heating laser-heated diamond anvil cell local atomic structure low temperature magnesium alloy ME21 mechanical properties melting melting curve melting curves miniature specimen multi-phase materials n/a Nb3Sn PbTe phase relation phase transitions quantum molecular dynamics radial-distribution function size effects solid-solid phase transition boundary substitutional disorder superheat synchrotron radiation thermal convection thermal expansion thermodynamics transition metals vanadate X-ray diffraction XAFS zirconium |
| 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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