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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 online resource (256 p.) |
| Soggetto topico |
Chemistry
Physical chemistry Research and information: general |
| Soggetto non controllato |
(CuCl)LaNb2O7
alkali-alkali interactions anisotropic response batteries bifunctional catalyst bonding boron sub-oxide cathode cathode-electrolyte interface charge density plots collective or localized electrons covalent vanadyl bond Cu3(CO3)2(OH)2 defect engineering density functional theory DFT DOS electronic structure ELF energy-mapping analysis exchange integral fast Li+ ion conductor four-electron pathway four-state method Green's function method high-voltage hybrid catalyst indigo carmine interlayer interstitial atoms Keywords: spin exchange layered oxide cathodes Li diffusion Li-ion battery LiCuVO4 ligand p-orbital tails lithium ionic conductor lithium-ion battery lithium-sulfur batteries LMP® technology M-L-M exchange M-L...L-M exchange magnetic anisotropy magnetic ground state magnetic orbitals magnetism migration pathway mixed anion molecular anion MPS3 n/a organic battery oxide oxygen evolution reaction oxygen reduction reaction p-magnetism perovskite electrolyte perovskite structure physical properties polyanion positive electrode qualitative rules quantum Monte Carlo solid electrolyte solid polymer electrolyte solid state battery solid-state battery spin exchange spin Hamiltonian spinel structure thiosulfate mediator tungsten oxide nanowire vanadium phosphates α-CuV2O6 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910566469803321 |
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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Advanced Nanomaterials for Electrochemical Energy Conversion and Storage
| Advanced Nanomaterials for Electrochemical Energy Conversion and Storage |
| Autore | Wang Rongming |
| Pubbl/distr/stampa | Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 |
| Descrizione fisica | 1 electronic resource (198 p.) |
| Soggetto topico | Technology: general issues |
| Soggetto non controllato |
porous carbon
ternary composite molybdenum oxide molybdenum carbide energy storage Li-O2 batteries composite ORR OER Nb2O5 Nb4N5 heterostructure lithium-sulfur batteries catalyst TiN/Ta2O5 multidimensional carbon manipulation two-dimension amorphous component interaction geometric configuration electrochemistry self-powered sports monitoring hydrogel hybrid nano-generator janus MXenes magnetic properties DFT MXene nitrogen reduction electrocatalysis Gibbs free energy doped graphene oxygen reduction reaction phosphorus-doped codoped neutron diffraction exchange-bias magnetocaloric effect spin-orbit torque perpendicular magnetic anisotropy perpendicular effective field zero-field switching N/P/Fe co-doped carbon self-templating synthesis 3D porous structure oxygen reduction reaction electrocatalysts nanomagnets Co nanorods solvothermal route alcohol-thermal method magnetic interaction single-atom catalyst Au/WSSe tensile strain |
| ISBN | 3-0365-5840-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910674023103321 |
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Wang Rongming
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| Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Advances and Challenges in Organic Electronics
| Advances and Challenges in Organic Electronics |
| Autore | Dumur Frédéric |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 |
| Descrizione fisica | 1 online resource (134 p.) |
| Soggetto topico | Technology: general issues |
| Soggetto non controllato |
3D nano-ripple pattern
charge recombination layer chromophore coordination polymers DFT fluorene fullerene derivative hierarchical growth Knoevenagel reaction low temperature solution process macrocycles macromolecular organic structures n-type organic semiconductors nanoribbons naphthalene near infrared absorption nitrofluorene on-surface reaction organic tandem solar cell organic thin-film transistors P3HT poly(nitro)fluorene polymer solar cell push-pull chromophore push-pull dyes QSPR sequential growth silicon phthalocyanines solvatochromism stepwise growth surface covalent organic framework TD-DFT ZnO sol-gel |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910557487003321 |
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Dumur Frédéric
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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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Advances in Chemical Crystallography: A Themed Issue Honoring Professor Alexandra M. Z. Slawin on the Occasion of Her 60th Birthday
| Advances in Chemical Crystallography: A Themed Issue Honoring Professor Alexandra M. Z. Slawin on the Occasion of Her 60th Birthday |
| Autore | Harrison William T. A |
| Pubbl/distr/stampa | Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 |
| Descrizione fisica | 1 online resource (214 p.) |
| Soggetto topico |
Chemistry
Organic chemistry Research and information: general |
| Soggetto non controllato |
1,6-conjugate addition
2D Cu-MOF 3d metal complex amide groups ammonium enolate arsenic aryloxide azetidinium band gap modification bandgap tuning benchmark bioMOF bond activation calcium MOF Claisen rearrangement Click reaction Comparative DEER Analyzer DEER DFT electrochemistry EPR spectroscopy ESI-MS studies ester functionalization green chemistry heterometallic clusters hydricity indoloquinoline intramolecular cyclization isomers isothiourea Knoevenagel reaction late-transition metals layered perovskite low oxidation state complexes magnesium magnetometry metallacycles MMM MOF molecular magnetism mtsslSuite multinuclear NMR N-Substituted Benzamides natural product nitroxide spin label organophosphorus oxazoline P-ligands PDS PELDOR peri-substitution perophoramidine phenols photoluminescence pnictine quinone methide reduction reagent ring system Ruddlesden-Popper scXRD secondary interactions selenation reagent single crystal X-ray crystallography single crystal X-ray structures square grid structure structure-property relations supramolecular chemistry thieno[2,3-c]pyrrolone thiophene titanium(IV) oxo-clusters VTXRD Wittig rearrangement Woollins' reagent X-ray crystallography X-ray structure |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Altri titoli varianti | Advances in Chemical Crystallography |
| Record Nr. | UNINA-9910576882403321 |
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Harrison William T. A
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| Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Advances in Molecular Simulation
| Advances in Molecular Simulation |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 |
| Descrizione fisica | 1 online resource (288 p.) |
| Soggetto topico | Technology: general issues |
| Soggetto non controllato |
3CL protease
ab initio molecular dynamics adsorption on nanoparticles aiMD antibody antimicrobial atomic structure atomistic simulation biological photosensors biomolecular simulation biomolecular solvation carbon nanotube CASTEP cluster coarse graining coarse-grained molecular simulation colloids with competing interactions compartment computer simulations confinement COVID-19 crystallization DFT DNA damage drag reduction engineering of red-shifted rhodopsins epitope extreme conditions force field force fields gemini generalized solvation free energy GPU programming graphene hairy nanoparticles hard sphere Janus particles Kovalenko-Hirata closure Kramers-Henneberger frame laser-matter interaction local free energy landscape local sampling main protease many body interactions membranes molecular dynamics molecular dynamics simulation molecular modeling molecular simulation molecular solvation theory Monte Carlo Monte Carlo simulation multiple time step MD multiscale mutation n/a nanocarriers nanochannel nanocomposites neural network numerical method order parameter osmolyte osmosis packing parametrisation periodic microphases PF-07321332 phase transition phase transitions photobiology polymorphism protein-ligand binding proton transport rhodopsins sampling SARS-CoV-2 self-assembly semi-flexible polymers spectral properties of rhodopsins spectral tuning in rhodopsins strong-field ionization surfactant molecules three-dimensional reference interaction site model time-dependent Schrödinger equation time-dependent unitary transformation method toll-like receptor water transport α-ketoamide |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910557587203321 |
| Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Advances in Topological Materials
| Advances in Topological Materials |
| Autore | Pronin Artem |
| Pubbl/distr/stampa | MDPI - Multidisciplinary Digital Publishing Institute, 2022 |
| Descrizione fisica | 1 online resource (128 p.) |
| Soggetto topico |
Physics
Research & information: general |
| Soggetto non controllato |
anomalous Hall effect
band structures band-structure calculations bulk-edge correspondence chirality cobalt monosilicide crystal growth cyclotron resonance DFT Dirac materials Faraday rotation frustrated magnetism high Chern numbers inelastic neutron scattering isotropic ferromagnet kagome kondo insulator line node magnetization mechanical deformation multifold semimetal n/a optical conductivity optical floating zone method optical response optical-conductivity scaling optics quantum anomalous Hall effect screw rotation symmetry skyrmion Sm1-xCexB6 SmB6 space group 19 space group 61 terahertz spectroscopy topological insulator topological insulators topological materials topological semimetal topological semimetals topology Weyl nodes Weyl semimetals |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910576877803321 |
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Pronin Artem
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| MDPI - Multidisciplinary Digital Publishing Institute, 2022 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Carborane: Dedicated to the Work of Professor Alan Welch
| Carborane: Dedicated to the Work of Professor Alan Welch |
| Autore | Stogniy Marina Yu |
| Pubbl/distr/stampa | Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 |
| Descrizione fisica | 1 online resource (114 p.) |
| Soggetto topico | Research & information: general |
| Soggetto non controllato |
1,1'-bis(o-carborane)
bis(nickelation) boron chemistry boron clusters boron neutron capture therapy carbonium ylide carborane carboranes cholesterol chromium bis(1,2-dicarbollide) crystal and molecular structure cysteine deboronation DFT diastereoisomers dihalogen bond electric conductivity electron density ELF fluorescence iodo derivatives iron bis(1,2-dicarbollide) labeled compound Lewis acid liquid crystals metalation n/a nickel(II) half-sandwich complexes nido-carborane nitrilium derivatives o-carborane o-carborane decapitation quantum chemical calculations quantum chemistry radical-cation salts reaction pathways stereospecific structure sulfa-Michael addition reaction synthesis tetramethyltetraselenafulvalene tetramethyltetrathiafulvalene tetrel bond X-ray structure |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Altri titoli varianti | Carborane |
| Record Nr. | UNINA-9910566473603321 |
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Stogniy Marina Yu
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| Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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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 |
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Moliner Vicent
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| Frontiers Media SA, 2019 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Chiral Auxiliaries and Chirogenesis II
| Chiral Auxiliaries and Chirogenesis II |
| Autore | Borovkov Victor |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 |
| Descrizione fisica | 1 online resource (160 p.) |
| Soggetto topico | Research and information: general |
| Soggetto non controllato |
asymmetric synthesis
C-N bond formation chiral ligands chiral resolution chirality circular dichroism circularly polarized luminescence DFT diffusion enantiomeric analysis enantioselective exciton coupling guanidine heterocycles host-guest binding indole induced optical activity magnetochemistry majority-rule mirror symmetry breaking molecular association molecular chirality multinuclear complexes n/a NMR organocatalysis paramagnetic NMR parity violation pillar[5]arene planar chirality polyfluorene polyfluorenevinylene polysilane porphyrin porphyrinoids racemization kinetics self-disproportionation of enantiomers (SDE) self-induced diastereomeric anisochronism (SIDA) sergeants-and-soldiers stereodynamic chirality probe supramolecular chemistry TD-DFT simulation transition-metal catalysis |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910557757103321 |
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Borovkov Victor
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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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