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JOURNAL OF PHYSICAL CHEMISTRY. C
Rivista
Codice:
E191811
ISSN:
1932-7447
Dati Generali
Dati Generali
Pubblicazioni (211)
Pulisci
Ordina Pubblicazioni:
ascendente
decrescente
A FT-IR evidence of two distinct protonic sites in BEA zeolite: consequences on cationic exchange and on acido-basic properties in presence of caesium
Articolo
A Fresh Look at a Well-Known Solid: Structure, Vibrational Spectra, and Formation Energy of NaNH2
Articolo
A Multitechnique Approach to Spin-Flips for Cp2Cr(II) Chemistry in Confined State
Articolo
A Step Toward Control of the Surface Structure of Biomimetic Hydroxyapatite Nanoparticles: Effect of Carboxylates on the {010} P-rich/Ca-rich Facets Ratio
Articolo
Ab Initio Periodic Simulation of the Spectroscopic and Optical Properties of Novel Porous Graphene Phases
Articolo
Ab Initio Simulation of ZnO/LaMnO3Heterojunctions: Insights into Their Structural and Electronic Properties
Articolo
Ab initio calculations of the main crystal surfaces of forsterite (M2SiO4): a preliminary study to understand the nature of geochemical processes at the olivine interface
Articolo
Accessibility and Dispersion of Vanadyl Sites of Vanadium Silicate-1 Nanoparticles Deposited in SBA-15
Articolo
Active Biocatalysts based on Pepsin Immobilised in Mesoporous Silicas
Articolo
Adsorption of NH3with Different Coverages on Single-Walled ZnO Nanotube: DFT and QTAIM Study
Articolo
Adsorption of NH3with Different Coverages on Single-Walled ZnO Nanotube: DFT and QTAIM Study
Articolo
Adsorption of acetone on nonporous and mesoporous silica
Articolo
Affinity Scale for the Interaction of Amino Acids with Silica Surfaces
Articolo
Alkylsilane–SiO2 Hybrids. A Concerted Picture of Temperature Effects in Vapor Phase Functionalization
Articolo
Amide and Peptide Bond Formation: Interplay between Strained Ring Defects and Silanol Groups at Amorphous Silica Surfaces
Articolo
Andradite-uvarovite solid solutions. An ab initio all-electtron quantum mechanical simulation with the CRYSTAL code
Articolo
Application of the Temkin Model to the Adsorption of CO on Gold
Articolo
Architecture of the Ti(IV) Sites in TiAlPO-5 Determined Using Ti K-Edge X-ray Absorption and X-ray Emission Spectroscopies
Articolo
Assessing Low-Cost Computational Methods against Structural Properties and Size Effects of Pt nanoparticles
Articolo
Au nanoparticles as SERS probes of the silica surface layer structure in the absence and presence of adsorbates
Articolo
Beneficial Effect of Electron-Withdrawing Groups on the Sensitizing Action of Squaraines for p-Type Dye-Sensitized Solar Cells
Articolo
Beryllium Oxide Nanotubes and their Connection to the Flat Monolayer
Articolo
CO Adsorption on Anatase Nanocrystals: A Combined Experimental and Periodic DFT Study
Articolo
CO Adsorption on Supported Gold Nanoparticle Catalysts: Application of the Temkin Model
Articolo
CO adsorption on CPO-27-Ni coordination polymer: spectroscopic features and interaction energy
Articolo
CO2 Adsorption Sites in UTSA-16: Multitechnique Approach
Articolo
CO2 Adsorption/Desorption in FAU Zeolite Nanocrystals: In Situ Synchrotron X-ray Powder Diffraction and in Situ Fourier Transform Infrared Spectroscopic Study
Articolo
CO2 Capture by TiO2 Anatase Surfaces: A Combined DFT and FTIR Study
Articolo
CO32–Mobility in Carbonate Apatite As Revealed by Density Functional Modeling
Articolo
Calcite/Aragonite Epitaxy: A Computational Study for Understanding Mollusk Shell Formation
Articolo
Calculation of the Infrared Intensity of Crystalline Systems. A Comparison of Three Strategies Based on Berry Phase, Wannier Function, and Coupled-Perturbed Kohn–Sham Methods
Articolo
Carbonaceous Nanoparticle Molecular Inception from Radical Addition and van der Waals Coagulation of Polycyclic Aromatic Hydrocarbon-Based Systems. A Theoretical Study.
Articolo
Catalyst-Free Hydrogen Synthesis from Liquid Ethanol: An ab Initio Molecular Dynamics Study
Articolo
Cation Dependent Carbonate Speciation and the Effect of Water
Articolo
Characterisation of Pt,Sn/Mg(Al)O catalysts for light alkane dehydrogenation by FT-IR spectroscopy and catalytic measurements
Articolo
Characterization and Modeling of Reversible CO2 Capture from Wet Streams by a MgO/Zeolite Y Nanocomposite
Articolo
Chemically Induced Formation of Monovalent Cd+ Ions and Reversible O2 Activation in Cadmium-Loaded ZSM-5 Zeolite
Articolo
Chromium Environment within Cr-Doped Silico-Aluminophosphate Molecular Sieves from Spin Density Studies
Articolo
Close-Packed Dye Molecules in Zeolite Channels Self-Assemble into Supramolecular Nanoladders
Articolo
Combined Solid-State NMR and Computational Approach for Probing the CO2 Binding Sites in a Porous-Organic Polymer
Articolo
Combining X-ray Diffraction and X-ray Absorption Spectroscopy to Unveil Zn Local Environment in Zn-Doped ZrO2Catalysts
Articolo
Computational Assessment of Relative Sites Stabilities and Site-Specific Adsorptive Properties of Titanium Silicalite-1
Articolo
Computational and Experimental Studies on the Adsorption of CO, N2, and CO2 on Mg-MOF-74
Articolo
Conversion of methanol to hydrocarbons: Spectroscopic characterization of Carbonaceous species formed over H-ZSM-5
Articolo
Core-Shell Structure of Palladium Hydride Nanoparticles Revealed by Combined X-ray Absorption Spectroscopy and X-ray Diffraction
Articolo
Coupling Solid-State NMR with GIPAW ab Initio Calculations in Metal Hydrides and Borohydrides
Articolo
DFT-Assisted Spectroscopic Studies on the Coordination of Small Ligands to Palladium: From Isolated Ions to Nanoparticles
Articolo
Designing TiO2 Based Nanostructures by Control of Surface Morphology of Pure and Silver Loaded Titanate Nanotubes
Articolo
Determination of the particle size, available surface area and nature of exposed sites for silica-alumina supported Pd nanoparticles: a multitechnical approach
Articolo
Dipolar Magnetic Interactions in Mn-Doped Magnetite Nanoparticles Loaded into PLGA Nanocapsules for Nanomedicine Applications
Articolo
Disentangling Electronic and Vibrational Effects in the Prediction of Band Shapes for Singlet-Triplet Transitions
Articolo
Effect of Benzoic Acid as a Modulator in the Structure of UiO-66: An Experimental and Computational Study
Articolo
Effect of Different Face Centered Cubic Nanoparticle Distributions on Particle Size and Surface Area Determination: A Theoretical Study
Articolo
Effect of Pore Size, Solvation, and Defectivity on the Perturbation of Adsorbates in MOFs: The Paradigmatic Mg2(dobpdc) Case Study
Articolo
Effect of Silica Surface Properties on the Formation of Multilayer or Sub-monolayer Protein Hard Corona: Albumin Adsorption on Pyrolytic and Colloidal SiO2 Nanoparticles
Articolo
Effect of Ti Speciation on Catalytic Performance of TS-1 in the Hydrogen Peroxide to Propylene Oxide Reaction
Articolo
Effect of boron substitution in chabazite framework: IR studies on the acidity properties and reactivity towards methanol
Articolo
Effects of Reabsorption due to Surface Concentration in Highly Resonant Photonic Crystal Fluorescence Biosensors
Articolo
Elastic and Vibrational Properties of alpha- and beta-PbO
Articolo
Electronic Properties and Reactivity of Simulated Fe3+ and Cr3+ Substituted alpha-Al2O3 (0001) Surface
Articolo
Electronic Structure of Ti3+–Ethylene Complexes in Microporous Aluminophosphate Materials. A Combined EPR and DFT Study Elucidating the Role of SOMO Orbitals in Metal–Olefin π Complexes
Articolo
Electronic and Geometrical Structure of Zn+Ions Stabilized in the Porous Structure of Zn-Loaded Zeolite H-ZSM-5: A Multifrequency CW and Pulse EPR Study
Articolo
Elucidating NO x Surface Chemistry at the Anatase (101) Surface in TiO2 Nanoparticles
Articolo
Elucidating the Interaction of CO2 in the Giant Metal-Organic Framework MIL-100 through Large-Scale Periodic Ab Initio Modeling
Articolo
Enhanced reactivity on NiO/Pd(100) ultrathin films towards H2: experimental and theoretical evidence of the role of polar borders
Articolo
Evolution and Reversibility of Host/Guest Interactions with Temperature Changes in a Methyl Red@Palygorskite Polyfunctional Hybrid Nanocomposite
Articolo
Excitation Wavelength- and Medium-Dependent Photoluminescence of Reduced Nanostructured TiO 2 Films
Articolo
Exploring the Chemistry of Electron-Accepting Molecules in the Cavities of the Basic Microporous P4VP Polymer by in situ FTIR Spectroscopy
Articolo
Exploring the Interaction of Ammonia with Supported Vanadia Catalysts by Continuous Wave and Pulsed Electron Paramagnetic Resonance Spectroscopy
Articolo
Exploring the Linear Optical Properties of Borazine (B3N3) Doped Graphenes. 0D Flakes vs 2D Sheets
Articolo
FTIR and TPD Analysis of Surface Species on a TiO2 Photocatalyst Exposed to NO, CO, and NO-CO Mixtures: Effect of UV-Vis Light Irradiation
Articolo
FTIR and TPD Study of the Room Temperature Interaction of a NO–Oxygen Mixture and of NO2 with Titanium Dioxide
Articolo
Fifty-Fifty Zr-Ti Solid Solution with a TiO2-Type Structure: Electronic Structure and Photochemical Properties of Zirconium Titanate ZrTiO4
Articolo
First Principle Analysis of Charge Dissociation and Charge Recombination Processes in Organic Solar Cells
Articolo
First-Principle Calculations of the Band Shapes of Singlet–Triplet Transitions
Articolo
Fluorine- and Niobium-Doped TiO2: Chemical and Spectroscopic Properties of Polycrystalline n-Type-Doped Anatase
Articolo
Formation and Growth of Pd Nanoparticles Inside a Highly Cross-Linked Polystyrene Support: Role of the Reducing Agent
Articolo
Formation of CO2- radical anions from CO2 adsorption on electron rich surfaces. A combined ab initio and pulse EPR Study
Articolo
Formation of Reversible Adducts by Adsorption of Oxygen on Ce-ZrO2: An Unusual I•2 Ionic Superoxide
Articolo
Fundamental Aspects of H2S Adsorption on CPO-27-Ni
Articolo
Ga-Modified (Si-Ca-P) Sol-Gel Glasses: Possible Relationshipsbetween Surface Chemical Properties and Bioactivity
Articolo
Glycine Adsorption at Nonstoichiometric (010) Hydroxyapatite Surfaces: A B3LYP Study
Articolo
Gold Nanoparticle Aggregates Immobilized on High Surface Area Silica Substrate for Efficient and Clean SERS Applications
Articolo
Growth and Equilibrium Morphology of Hydrohalite (NaCl·2H2O) and Its Epitaxy with Hexagonal Ice Crystals
Articolo
H-Bond Features of Fully Hydroxylated Surfaces of Crystalline Silica Polymorphs: A Periodic B3LYP Study
Articolo
Halide substitution in magnesium borohydride
Articolo
Heats of adsorption of CO and CO2 in metal-organic frameworks: Quantum mechanical study of CPO-27-M (M = Mg, Ni, Zn)
Articolo
Host/Guest Interactions in a Sepiolite-Based Maya Blue Pigment: A Spectroscopic Study
Articolo
How does collagen adsorb on hydroxyapatite? Insights from Ab initio simulations on a polyproline type II model
Articolo
Hybrid cyanine-silica nanoparticles: homogeneous photoemission behavior of entrapped fluorophores and consequent high brightness enhancement
Articolo
Hydrogen sorption in the LiH-LiF-MgB2 system
Articolo
Hydrophobic Behavior of Dehydroxylated Silica Surfaces: A B3LYP Periodic Study
Articolo
IR and Computational Characterization of CO Adsorption on a Model Surface, the Phenylene Periodic Mesoporous Organosilca with Crystalline Walls
Articolo
Impact of Pressure and Temperature on the Broadband Dielectric Response of the HKUST-1 Metal-Organic Framework
Articolo
Improving the Cycle Life of Solid-State Batteries by Addition of Oxide Nanoparticles to a Complex Hydride Solid Electrolyte
Articolo
In Situ X- and Q-Band EPR Investigation of Ethylene Polymerization on Cr/SiO2 Phillips Catalyst
Articolo
In situ resonant UV-raman spectroscopy of polycyclic aromatic hydrocarbons
Articolo
Inducing a finite in-plane piezoelectricity in graphene with low concentration of inversion symmetry-breaking defects
Articolo
Influence of the chemical composition on nature and activity of the surface layer of Zn-substituted sol-gel (bioactive) glasses
Articolo
Infrared Spectroscopic Investigation of the Acidity and Availability of the Surface Hydroxyls of Three-Dimensional 12-Ring Zeotype H-ITQ-7
Articolo
Insights into Adsorption of NH3 on HKUST-1 Metal–Organic Framework: A Multitechnique Approach
Articolo
Interaction of H2 with Alkali-Metal-Exchanged Zeolites: a Quantum Mechanical Study
Articolo
Interactions of Toluene and n-Hexane on High Silica Zeolites: An Experimental and Computational Model Study
Articolo
Intercalated Species in Multilayer Graphene Oxide: Insights Gained from in Situ FTIR Spectroscopy with Probe Molecule Delivery
Articolo
Interfacial States in Au/Reduced TiO2 Plasmonic Photocatalysts Quench Hot-Carrier Photoactivity
Articolo
Intrusion-Extrusion of Electrolyte Aqueous Solutions in Pure Silica Chabazite by in Situ High Pressure Synchrotron X-ray Powder Diffraction
Articolo
Investigation on the Decomposition Enthalpy of Novel Mixed Mg(1–x)Znx(BH4)2Borohydrides by Means of Periodic DFT Calculations
Articolo
Ion Conductivity in a Magnesium Borohydride Ammonia Borane Solid-State Electrolyte
Articolo
Key Role of Defects in Thermoelectric Performance of TiMSn (M = Ni, Pd, and Pt) Half-Heusler Alloys
Articolo
LEED and DFT Study of the Quasihexagonal TiO2 Structure on Cu(001)
Articolo
Large-Scale B3LYP Simulations of Ibuprofen Adsorbed in MCM-41 Mesoporous Silica as Drug Delivery System
Articolo
Li5(BH4)3NH: Lithium-Rich Mixed Anion Complex Hydride
Articolo
MODIFIED ION PAIR INTERACTION FOR WATER DIMERS ON SUPPORTED MGO ULTRATHIN FILMS
Articolo
Magnetic Resonance and Conductivity Study of Lead-Cadmium Fluorosilicate Glasses and Glass-Ceramics
Articolo
Masked Lewis Sites in Proton-Exchanged Zeolites: A Computational and Microcalorimetric Investigation
Articolo
Mechanism of the Photoactivity under Visible Light of N-Doped Titanium Dioxide. Charge Carriers Migration in Irradiated N-TiO2 Investigated by Electron Paramagnetic Resonance.
Articolo
Metal Hydrides and Related Materials. Energy Carriers for Novel Hydrogen and Electrochemical Storage
Articolo
MoS2 Domains on TiO2-Based Nanostructures: Role of Titanate/TiO2 Transformation and Sulfur Doping on the Interaction with the Support
Articolo
Modification to the surface properties of titania by addition of india
Articolo
Molecular Design of a Room-Temperature Maser
Articolo
N-2(-) Radical Anions Trapped in Bulk Polycrystalline MgO
Articolo
Nature of Paramagnetic Species in Nitrogen-Doped SnO2: A Combined Electron Paramagnetic Resonance and Density Functional Theory Study
Articolo
Nature of Reduced States in Titanium Dioxide as Monitored by Electron Paramagnetic Resonance. II: Rutile and Brookite Cases
Articolo
Nitrogen-Doped Titanium Dioxide Active in Photocatalytic Reactions with Visible Light: A Multi-Technique Characterization of Differently Prepared Materials
Articolo
Novel Approaches in Tip-Enhanced Raman Spectroscopy: Accurate Measurement of Enhancement Factors and Pesticide Detection in Tip Dimer Configuration
Articolo
ON THE STABILITY OF DITITANATE NANOTUBES: A DENSITY FUNCTIONAL THEORY STUDY
Articolo
On the Ambient Temperature Gas-Solid Interaction of Acetone with Some Silica-Supported d° Metal Oxides
Articolo
On the Nature of Reduced States in Titanium Dioxide As Monitored by Electron Paramagnetic Resonance. I: The Anatase Case
Articolo
On the Role of Morphology of CoFeO4 Spinel in Methanol Anaerobic Oxidation
Articolo
One Step Further in Understanding the Role of Hydrogen Bonds in Directing the Synthesis of CHA Analogue Molecular Sieves
Articolo
Optical, Vibrational, and Structural Properties of MoS2 Nanoparticles Obtained by Exfoliation and Fragmentation via Ultrasound Cavitation in Isopropyl Alcohol.
Articolo
Palladium Carbide and Hydride Formation in the Bulk and at the Surface of Palladium Nanoparticles
Articolo
Particles Morphology and Surface Properties as Investigated by HRTEM, FTIR and Periodic DFT Calculations: from Pyrogenic TiO2 (P25) to Nanoanatase
Articolo
Path ahead: Tackling the Challenge of Computationally Estimating Lithium Diffusion in Cathode Materials
Articolo
Periodic DFT Study of Radical Species on Crystalline Silica Surfaces
Articolo
Photoinduced Ethylene Polymerization on the CrVI/SiO2 Phillips Catalyst
Articolo
Physico-chemical features of aluminum hydroxides as modeled with the hybrid B3LYP functional and localized basis functions
Articolo
Piezoelectricity of Functionalized Graphene: A Quantum-Mechanical Rationalization
Articolo
Probing the Mechanochemistry of Metal-Organic Frameworks with Low-Frequency Vibrational Spectroscopy
Articolo
Probing the Multiple Structures of Vaterite through Combined Computational and Experimental Raman Spectroscopy.
Articolo
Properties and Reactivity toward Water of A Type Carbonated Apatite and Hydroxyapatite Surfaces
Articolo
Properties of Carbon Nanotubes: An ab initio Study Using Large Gaussian Basis Sets and Various DFT Functionals
Articolo
Pt-Ba/Al2O3 NSR Catalysts at Different Ba-Loading: Characterization of Morphological, Structural and Surface Properties
Articolo
Pt-K/Al2O3 NSR catalysts: characterization of morphological, structural and surface properties
Articolo
Purified and Oxidized Single-Walled Carbon Nanotubes as Robust Near-IR Fluorescent Probes for Molecular Imaging
Articolo
Quantification of Adsorbates by X-ray Absorption Spectroscopy: Getting TGA-like Information for Free
Articolo
Quantification of bronsted acid sites in microporous catalysts by a combined FTIR and NH3-TPD study
Articolo
Quantitative Investigation of MgO Bronsted Basicity: DFT, IR, and Calorimetry Study of Methanol Adsorption
Articolo
Quasi-Hexagonal to Lepidocrocite-like Transition in TiO2Ultrathin Films on Cu(001)
Articolo
Reactions of Acid Orange 7 with Iron Nanoparticles in Aqueous Solutions
Articolo
Reactivity of Cr species grafted on SiO2/Si(100) surface: A reflection extended X-ray absorption fine structure study down to the submonolayer regime
Articolo
Relative energy of Aluminium Hydroxides: the role of electron correlation.
Articolo
Revealing Hydroxyapatite Nanoparticle Surface Structure by CO Adsorption: A Combined B3LYP and Infrared Study
Articolo
Revisiting the nature of the acidity in chabazite-related silicoaluminophosphates: Combined FTIR and Si-29 MAS NMR study
Articolo
Role of Pr on the Semiconductor Properties of Nanotitania. An Experimental and First-Principles Investigation
Articolo
Role of the Support in Determining the Vibrational Properties of Carbonyls Formed on Pd Supported on SiO2-Al2O3, Al2O3, and MgO
Articolo
Rutile Surface Properties Beyond the Single Crystal Approach: New Insights from the Experimental Investigation of Different Polycrystalline Samples and Periodic DFT Calculations
Articolo
Salicylideneaniline-Based Covalent Organic Frameworks: A New Family of Multistate Second-Order Nonlinear Optical Switches
Articolo
Second-Order Cumulant Approach for the Evaluation of Anisotropic Hole Mobility in Organic Semiconductors
Articolo
Self-Absorption and Luminescence Quantum Yields of Dye-Zeolite L Composites
Articolo
Short-Range Electronic Interactions between Vanadium and Molybdenum in Bimetallic SAPO-5 Catalysts Revealed by Hyperfine Spectroscopy
Articolo
Silanol-Related and Unspecific Adsorption of Molecular Ammonia on Highly Dehydrated Silica
Articolo
Simulation and Experiment Reveal a Complex Scenario for the Adsorption of an Antifungal Drug in Ordered Mesoporous Silica
Articolo
Spectroscopic Evidences for TiCl4/Donor Complexes on the Surface of MgCl2-Supported Ziegler-Natta Catalysts
Articolo
Spectroscopic Fingerprints of MgCl2/TiCl4Nanoclusters Determined by Machine Learning and DFT
Articolo
Spectroscopic and Structural Characterization of Thermal Decomposition of γ-Mg(BH4)2: Dynamic Vacuum versus H2 Atmosphere
Articolo
Spectroscopic study on the surface properties and catalytic performances of palladium nanoparticles in poly(ionic liquid)s
Articolo
Spin Multiplicity and Solid-State Electrochemical Behavior in Charge-Transfer Co-crystals of DBTTF/F4TCNQ
Articolo
Stability Model of Silicon Nanowire Polymorphs and First-Principle Conductivity of Bulk Silicon
Articolo
Stability of the Dipolar (001) Surface of Hydroxyapatite
Articolo
Structural, Electronic, Vibrational, and Topological Analysis of Single-Walled Zinc Oxide Nanotubes
Articolo
Structural, Electronic, Vibrational, and Topological Analysis of Single-Walled Zinc Oxide Nanotubes
Articolo
Structure and Host-Guest Interactions of Perylene-Diimide Dyes in Zeolite L Nanochannels
Articolo
Structure and enhanced reactivity of chromocene carbonyl confined inside the cavities of NaY zeolite
Articolo
Structure and self-aggregation of mono- and bis(cyclodextrin) derivatives in aqueous media: Fluorescence, induced circular dichroism, and molecular dynamics.
Articolo
Structure and stability of the Al(OH)3 polymorphs doyleite and nordstrandite: a quantum mechanical ab initio study with the CRYSTAL06 code.
Articolo
Structure of the Catalytic Active Sites in Vanadium-Doped Aluminophosphate Microporous Materials. New Evidence from Spin Density Studies
Articolo
Surface Hydration and Cationic Sites of Nanohydroxyapatites with Amorphous or Crystalline Surfaces: A Comparative Study
Articolo
Surface Properties of Silica-Based Biomaterials: CaSpecies at the Surface of Amorphous Silica As Model Sites
Articolo
Surface Properties of ZnS Nanoparticles: A Combined DFT and Experimental Study
Articolo
Surface Structure of TiO2 P25 Nanoparticles: Infrared Study of Hydroxy Groups on Coordinative Defect Sites
Articolo
Surface and Bulk Distribution of Fluorides and Ti3+ Species in TiO2 Nanosheets: Implications on Charge Carrier Dynamics and Photocatalysis
Articolo
Surface structure, hydration and cationic sites of nanohydroxyapatite: UHR-TEM, IR and microgravimetric studies
Articolo
Synthesis and Characterization of Blue Faceted Anatase Nanoparticles through Extensive Fluorine Lattice Doping
Articolo
Synthesis and Characterization of High-Surface-Area Silica-Titania Monoliths
Articolo
Synthesis and Structural Investigation of Zr(BH4)(4)
Articolo
Synthesis, Structure and Electronic Properties of Graphitic Carbon Nitride Films
Articolo
Temperature- and Pressure-Dependent Hydrogen Concentration in Supported PdHx Nanoparticles by Pd K-Edge X-ray Absorption Spectroscopy
Articolo
The NOx reduction by CO on Pt-K/Al2O3 Lean NOx Trap Catalyst
Articolo
The Role of Silanols in the Interactions between Methyl tert-Butyl Ether and High-Silica Faujasite Y: An Infrared Spectroscopy and Computational Model Study
Articolo
The interaction of na atoms with the surface of alkaline-earth oxides. Possible implications for a "Magnetic basicity" scale
Articolo
The nature of defects in fluorine-doped TiO2
Articolo
Theoretical Investigation of Soot Nanoparticle Inception via Polycyclic Aromatic Hydrocarbon Coagulation (Condensation): Energetic, Structural, and Electronic Features
Articolo
Theoretical Study of Molecular Hydrogen Adsorption in Mg-Exchanged Chabazite
Articolo
Theoretical Study of the Adsorption of RNA/DNA Bases on the External Surfaces of Na+-Montmorillonite
Articolo
Thermoelectric Properties of p-Type Cu2O, CuO, and NiO from Hybrid Density Functional Theory
Articolo
Thionine Dye Confined in Zeolite L: Synthesis Location and Optical Properties
Articolo
Third-Order Electric Field Response of Infinite Linear Chains Composed of Phenalenyl Radicals
Articolo
Ti(IV) catalytic centers grafted on different siliceous materials: Spectroscopic and catalytic study
Articolo
Time Resolved In-situ XAFS study of the electrochemical oxygen intercalation in SrFeO2.5 Brownmillerite structure: comparison with the homologous SrCoO2.5 system
Articolo
Titanium ions dispersed into the ZrO2 matrix: Spectroscopic properties and photoinduced electron transfer
Articolo
UV-Raman Fingerprint of Brønsted Sites in MFI Zeolites: A Useful Marker in Dealumination Detection
Articolo
Ubiquitous Short-Range Distortion of Hybrid Perovskites and Hydrogen-Bonding Role: the MAPbCl 3 Case
Articolo
Understanding Ionic Diffusion Mechanisms in Li2S Coatings for Solid-State Batteries: Development of a Tailored Reactive Force Field for Multiscale Simulations
Articolo
Understanding Solid-Gas Reaction Mechanisms by Operando Soft X-Ray Absorption Spectroscopy at Ambient Pressure
Articolo
Understanding the vibrational and electronic features of Ti(IV) sites in mesoporous silicas by integrated ab initio and spectroscopic investigations
Articolo
Unraveling the Molecular Structure of Zeolite-Octyl Methoxycinnamate Hybrid UV Filters: A Combined Spectroscopic and Computational Approach
Articolo
Verification of the photoadsorption of H2O molecules on TiO2 semiconductor surfaces by vibrational absorption spectroscopy
Articolo
Vibrational Properties of MBH(4) and MBF(4) Crystals (M = Li, Na, K): A Combined DFT, Infrared, and Raman Study
Articolo
Water Interaction with Fe2NiP Schreibersite (110) Surface: A Quantum Mechanical Atomistic Perspective
Articolo
ZnO Nanostructures Application in Electrochemistry: Influence of Morphology
Articolo
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