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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 |
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 electronic resource (134 p.) |
| Soggetto topico | Technology: general issues |
| Soggetto non controllato |
fluorene
nitrofluorene Knoevenagel reaction near infrared absorption push–pull chromophore poly(nitro)fluorene organic tandem solar cell 3D nano-ripple pattern ZnO sol-gel charge recombination layer low temperature solution process on-surface reaction stepwise growth sequential growth hierarchical growth macromolecular organic structures surface covalent organic framework nanoribbons macrocycles coordination polymers silicon phthalocyanines n-type organic semiconductors organic thin-film transistors push-pull dyes chromophore naphthalene solvatochromism DFT fullerene derivative P3HT polymer solar cell QSPR TD-DFT |
| 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 electronic resource (214 p.) |
| Soggetto topico |
Research & information: general
Chemistry Organic chemistry |
| Soggetto non controllato |
molecular magnetism
supramolecular chemistry heterometallic clusters magnetometry EPR spectroscopy N-Substituted Benzamides Woollins’ reagent selenation reagent reduction reagent single crystal X-ray structures DFT 3d metal complex benchmark hydricity 2D Cu-MOF square grid structure Click reaction Knoevenagel reaction green chemistry titanium(IV) oxo-clusters band gap modification multinuclear NMR ESI-MS studies photoluminescence perophoramidine natural product Claisen rearrangement indoloquinoline intramolecular cyclization X-ray structure isothiourea ammonium enolate aryloxide quinone methide ester functionalization 1,6-conjugate addition layered perovskite bandgap tuning azetidinium Ruddlesden–Popper structure-property relations amide groups isomers late-transition metals P-ligands phenols secondary interactions single crystal X-ray crystallography MOF calcium MOF electrochemistry scXRD VTXRD bioMOF bond activation low oxidation state complexes magnesium metallacycles ring system X-ray crystallography peri-substitution arsenic organophosphorus pnictine PDS PELDOR DEER nitroxide spin label Comparative DEER Analyzer mtsslSuite MMM oxazoline Wittig rearrangement thiophene thieno[2,3-c]pyrrolone |
| 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 electronic resource (288 pages) |
| Soggetto topico | Technology |
| Soggetto non controllato |
molecular dynamics simulation
osmosis water transport nanochannel carbon nanotube graphene osmolyte compartment rhodopsins spectral properties of rhodopsins spectral tuning in rhodopsins engineering of red-shifted rhodopsins photobiology biological photosensors molecular modeling multiscale coarse graining Monte Carlo simulation force fields neural network many body interactions sampling local sampling local free energy landscape generalized solvation free energy molecular solvation theory three-dimensional reference interaction site model Kovalenko-Hirata closure biomolecular simulation multiple time step MD protein-ligand binding biomolecular solvation antibody epitope molecular dynamics mutation toll-like receptor GPU programming DNA damage proton transport drag reduction surfactant molecules self-assembly coarse-grained molecular simulation numerical method laser-matter interaction time-dependent Schrödinger equation time-dependent unitary transformation method strong-field ionization Kramers-Henneberger frame hairy nanoparticles adsorption on nanoparticles nanocarriers computer simulations COVID-19 SARS-CoV-2 PF-07321332 α-ketoamide 3CL protease main protease DFT CASTEP aiMD ab initio molecular dynamics phase transition polymorphism Janus particles phase transitions gemini force field parametrisation antimicrobial membranes colloids with competing interactions periodic microphases confinement Monte Carlo atomistic simulation molecular simulation hard sphere extreme conditions nanocomposites cluster crystallization atomic structure packing semi-flexible polymers order parameter |
| 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 electronic resource (128 p.) |
| Soggetto topico |
Research & information: general
Physics |
| Soggetto non controllato |
topological insulators
optical conductivity Dirac materials Weyl nodes screw rotation symmetry line node space group 19 space group 61 cyclotron resonance crystal growth optical floating zone method SmB6 Sm1-xCexB6 topological insulator kondo insulator topology chirality multifold semimetal optics DFT topological semimetal cobalt monosilicide mechanical deformation quantum anomalous Hall effect Faraday rotation terahertz spectroscopy inelastic neutron scattering topological materials anomalous Hall effect isotropic ferromagnet kagome frustrated magnetism skyrmion magnetization optical-conductivity scaling topological semimetals band structures high Chern numbers bulk-edge correspondence Weyl semimetals band-structure calculations optical response |
| 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 electronic resource (114 p.) |
| Soggetto topico | Research & information: general |
| Soggetto non controllato |
carboranes
DFT reaction pathways boron chemistry o-carborane sulfa-Michael addition reaction cysteine boron neutron capture therapy o-carborane decapitation labeled compound 1,1'-bis(o-carborane) deboronation metalation bis(nickelation) diastereoisomers stereospecific boron clusters liquid crystals fluorescence cholesterol nido-carborane nitrilium derivatives nickel(II) half-sandwich complexes synthesis structure Lewis acid carborane carbonium ylide tetrel bond quantum chemistry electron density ELF iodo derivatives dihalogen bond X-ray structure quantum chemical calculations iron bis(1,2-dicarbollide) chromium bis(1,2-dicarbollide) tetramethyltetrathiafulvalene tetramethyltetraselenafulvalene radical-cation salts crystal and molecular structure electric conductivity |
| 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 electronic resource (173 p.) |
| Soggetto topico | Science: general issues |
| Soggetto non controllato |
computational chemistry
enzyme catalysis DFT QM/MM molecular modeling molecular dynamics |
| 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 electronic resource (160 p.) |
| Soggetto topico | Research & information: general |
| Soggetto non controllato |
pillar[5]arene
planar chirality chiral resolution racemization kinetics supramolecular chemistry self-induced diastereomeric anisochronism (SIDA) enantiomeric analysis molecular association NMR diffusion molecular chirality self-disproportionation of enantiomers (SDE) indole asymmetric synthesis organocatalysis transition-metal catalysis C-N bond formation enantioselective heterocycles porphyrinoids multinuclear complexes chiral ligands circular dichroism paramagnetic NMR magnetochemistry porphyrin guanidine host-guest binding chirality DFT TD-DFT simulation induced optical activity stereodynamic chirality probe exciton coupling circularly polarized luminescence sergeants-and-soldiers majority-rule polysilane polyfluorenevinylene polyfluorene mirror symmetry breaking parity violation |
| 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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