PCCP. PHYSICAL CHEMISTRY CHEMICAL PHYSICS (PRINT)

Rivista

Codice:

E131771

ISSN:

1463-9076

Dati Generali

Pubblicazioni (654)

2D oxides on metal materials: concepts, status, and perspectives

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A 4,4?-bis(2-benzoxazolyl)stilbene luminescent probe: Assessment of aggregate formation through photophysics experiments and quantum-chemical calculations

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A Co(II)-Ru(II) dyad relevant to light-driven water oxidation catalysis

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A Cr2O3-doped graphene sensor for early diagnosis of liver cirrhosis: a first-principles study

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A QM/MM and QM/QM/MM study of Kerr, Cotton-Mouton and Jones linear birefringences in liquid acetonitrile

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A Ru-Ru pair housed in ruthenium phthalocyanine: The role of a "cage" architecture in the molecule coupling with the Ag(111) surface

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A Theoretical Study of the Chemisorption of H2O and H2S on the Ti2O3(1012) Non-Polar Surface

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A coarse-grained model of ionic liquid crystals: The effect of stoichiometry on the stability of the ionic nematic phase

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A computational protocol for the study of circularly polarized phosphorescence and circular dichroism in spin-forbidden absorption

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A computational study of the excited states of bilirubin IX

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A computational study of the vibrationally-resolved electronic circular dichroism spectra of single-chain transoid and cisoid oligothiophenes in chiral conformations

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A computational study of the vibronic effects on the electronic spectra and the photophysics of aza[7]helicene

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A correlation between electrochemical properties and geometrical structure of some triarylamines used as hole transporting materials in organic electroluminescent devices

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A coupled cluster response study of the electr ic dipole polarizability, first and second hyperpolarizabilities of hcl.

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A critical assessment of methods to recover information from averaged data

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A double pulse LII experiment on carbon nanoparticles: insight into optical properties

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A dynamical approach to non-adiabatic electron transfers at the bio-inorganic interface

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A first step towards the understanding of the 5-HT3 receptor subunit heterogeneity from a computational point of view

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A general approach to study molecular fragmentation and energy redistribution after an ionizing event

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A grouping approach to homotop global optimization in alloy nanoparticles

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A hydro-kinetic scheme for the dynamics of hydrogen bonds in water-like fluids

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A lipophilic ionic liquid based on formamidinium cations and TFSI: The electric response and the effect of CO2on the conductivity mechanism

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A multi-scale time-resolved study of photoactivated dynamics in 5-benzyl uracil, a model for DNA/protein interactions

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A numerical study of one-patch colloidal particles: from square-well to Janus

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A revisit of the bond valence model makes it universal

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A semi-classical model of attosecond electron localization in dissociative ionization of hydrogen

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A single resonance Regge pole dominates the forward-angle scattering of the state-to-state F+H2 -FH+H reaction at Etrans =62.09meV

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A spectroscopic and structural characterization of the inclusion complexes of p-dimethylaminobenzonitrile with cyclodextrins

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A study of selected fragmentation path of the etyne dication: theory and experiment

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A systematic study of the valence electronic structure of cyclo(Gly-Phe), cyclo(Trp-Tyr) and cyclo(Trp-Trp) dipeptides in the gas phase

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Ab initio Molecular Dynamics study of an aqueous NaCl solution under an electric field

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Ab initio accelerated molecular dynamics study of the hydride ligands in the ruthenium complex: Ru(H2)2H2(P(C5H9)3)2

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Ab initio modelling of magnetic anisotropy in Sr3NiPtO6

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Ab initio modelling of oxygen vacancy arrangement in highly defective HfO2 resistive layers

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Ab initio molecular dynamics simulations and experimental speciation study of levofloxacin under different pH conditions

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Ab initio spectroscopy of water under electric fields

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Ab initio study of the circular intensity difference in electric-field-induced second harmonic generation of chiral natural amino acids

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About the albumin structure in solution: cigar Expanded form versus heart Normal shape

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About the origin of the large Stokes shift in aminoalkyl substituted heptamethine cyanine dyes

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Absence of fast precursor dynamics of low-density amorphous ice around its hypothetical glass transition temperature

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Absence of molecular mobility on nano-second time scales in amorphous ice phases

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Absorption and electroabsorption spectra of [(NH3)5Ru-pyrazine]+2 and [(NH3)5Ru-pyrazine-H]+3 by vibronic model Hamiltonian

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Absorption and emission UV-Vis spectra of the TRITC fluorophore molecule in solution: a quantum mechanical study

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Absorption and emission spectra of fluorescent silica nanoparticles from TD-DFT/MM/PCM calculations

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Absorption and fluorescence properties of oligothiophene biomarkers from long-range-corrected time-dependent density functional theory

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Absorption spectra of natural pigments as sensitizers in solar cells by TD-DFT and MRPT2: protonated cyanidin

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Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine

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Activation of C-H bonds by a nonheme iron(iv)-oxo complex: Mechanistic evidence through a coupled EDXAS/UV-Vis multivariate analysis

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Activity coefficients of lanthanum salts at 298.15 K

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Adsorbate induced vacancy formation on silver surfaces

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Adsorption of CS2 on mgo microcrystals: formation of a S-doped mgo surface

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Adsorption of NGF and BDNF derived peptides on gold surfaces

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Adsorption of organic dyes on TiO 2 surfaces in dye-sensitized solar cells: Interplay of theory and experiment

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Adsorption of organic dyes on TiO2 surfaces in dye-sensitized solar cells: interplay of theory and experiment

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Affinity of the anthracycline antitumor drugs Doxorubicin and Sabarubicin for human telomeric G-quadruplex structures.

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Ag@TiO2 nanogranular films by gas phase synthesis as hybrid SERS platforms

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Aggregation behavior of dihexadecylviologen bistriflimide ionic liquid crystal in different solvents: influence of polarity and concentration

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Aggregation kinetics and gel formation in modestly concentrated suspensions of oppositely charged model ceramic colloids: a numerical study

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Aggregation of binary colloidal suspensions on attractive walls

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Aggregation processes and photophysical properties of chlorophyll a in aqueous solutions modulated by the presence of cyclodextrins

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Amino-carboxylic recognition on surfaces: From 2D to 2D + 1 nano-architectures

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Amphoteric behaviour of Er3+ dopants in BaTiO3: an Er-LIII edge EXAFS assessment

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An EINS Study on the Fragility of Homologues Disaccharides/H2O Mixtures

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An atomistic explanation of the ethanol-water azeotrope

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An augmented (multi-descriptor) grouping algorithm to optimize chemical ordering in nanoalloys

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An experimental NEXAFS and computational TDDFT and ?dFT study of the gas-phase core excitation spectra of nitroxide free radical TEMPO and its analogues

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An experimental and theoretical investigation of XPS and NEXAFS of 5-halouracils

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An in situ study of thermal crystallization of amorphous calcium phosphates

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An integrated experimental and theoretical investigation on Cu(hfa)2TMEDA: structure, bonding and reactivity

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An integrated superhydrophobic-plasmonic biosensor for mid-infrared protein detection at the femtomole level

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An ultrathin TiO2 blocking layer on Cd stannate as highly efficient front contact for dye-sensitized solar cells

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Analysis of the n3+n7 combination band of CF2Cl2 from spectra obtained by diode laser and Fourier Transform Spectrometer supersonic jet techniques

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Analysis of the n3+n7 combination band of CF2Cl2 from spectra obtained by high resolution diode laser and FTIR supersonic jet techniques

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Analysis of the nu(3)+nu(7) combination band of CF2Cl2 from spectra obtained by high resolution diode laser and FTIR supersonic jet techniques

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Analytic calculations of nonlinear mixed electric and magnetic frequency-dependent molecular properties using London atomic orbitals: Buckingham birefringence

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Analytical model and multiscale simulations of A? peptide aggregation in lipid membranes: Towards a unifying description of conformational transitions, oligomerization and membrane damage

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Anomalous molecular infiltration in graphene laminates

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Application Of Valence-Bond Techniques To The Study Of Weakly Bound Complexes. The Potential Energy Surface Of The Ne-CH4 Systyem

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Approaching the transit time limit for high-precision spectroscopy on metastable CO around 6 mu m

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Approximate solution of coupled cluster equations: Application to the coupled cluster doubles method and non-covalent interacting systems

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Aqueous solvation of amphiphilic molecules by extended depolarized light scattering: the case of trimethylamine-N-oxide

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Assessment of a computational strategy approaching spectroscopic accuracy for structure, magnetic properties and vibrational frequencies of organic free radicals: the F2CN and F2BO case

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Asymptotic behavior of the Hartree-exchange and correlation potentials in ensemble density functional theory

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Au nanoparticles on a templating TiOx/Pt(111) ultrathin polar film: a photoemission and photoelectron diffraction study

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Au-Ag nanoalloy molecule-like clusters for enhanced quantum efficiency emission of Er3+ ions in silica

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Au36(SePh)24nanomolecules: Synthesis, optical spectroscopy and theoretical analysis

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Axial iron coordination and spin state change in a heme c upon electrostatic protein-SAM interaction

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B3LYP/6-31G* conformational landscape in vacuo of some pterocarpan stereoisomers with biological activity

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Barrierless photoisomerisation of the ''simplest cyanine'': Joining computational and femtosecond optical spectroscopies to trace the full reaction path

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Bayesian analysis of data from segmented super-resolution images for quantifying protein clustering

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Bile acid derivative-based catanionic mixtures: Versatile tools for superficial charge modulation of supramolecular lamellae and nanotubes

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Binding of a chiral drug to a protein: an investigation of the 2-(3-benzoylphenyl) propionic acid/bovine serum albumin system by circular dichroism and fluorescence

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Bis-porphyrinic clamp for photo- and electro-active guests: a spectroscopic and photophysical study

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Blue-green emitting sulphonamido-imidazole derivatives: ESIPT based excited state dynamics

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Breaking inversion symmetry by protonation: Experimental and theoretical NEXAFS study of the diazynium ion, N2H⁺

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Buckybowl superatom states: a unique route for electron transport

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CO chemisorption at vacancies of supported graphene films: a candidate for a sensor?

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Can we control the electronic energy transfer in molecular dyads through metal nanoparticles? A QM/continuum investigation

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Capture of Xe and Ar atoms by quantized vortices in 4He nanodroplets

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Carbon dioxide reduction on Ir(111): stable hydrocarbon surface species at near-ambient pressure

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Carbonyl copper(I) complexes with hydrotris(1,2,4-triazolyl)borate, hydrotris(pyrazolyl)borate, and tris(pyrazolyl)methane ligands: a DFT study

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Cavitation dynamics of laser ablation of bulk and wire-shaped metals in water during nanoparticles production

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Challenges in the simulation of dye-sensitized ZnO solar cells: quantum confinement, alignment of energy levels and excited state nature at the dye/semiconductor interface

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Characterisation of the electronic structure of galvinoxyl free radical by variable energy UPS, XPS and NEXAFS spectroscopy

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Characterisation of the electronic structure of some stable nitroxyl radicals using variable energy photoelectron spectroscopy

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Characterization of vanadium oxide on ZrO2-based catalyst precursors

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Charge doping to flat AgF2 monolayers in a chemical capacitor setup

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Charge storage and the oxygen evolution reaction in mixed Ni Li oxides

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Chemical ordering in magic-size Ag-Pd nanoparticles

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Chemical selectivity in structure determination by the time dependent analysis of in situ XRPD data: a clear view of Xe thermal behavior inside a MFI zeolite

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Chemoresistive sensing of light alkanes with SnO2 nanocrystals: a DFT-based insight

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Chiral Recognition of Diols by Complexation with (R)-(+)-1-Phenyl-1-propanol: a R2PI Approach in Supersonic Beam

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Chiral aggregates of indan-1-ol with secondary alcohols and water: laser spectroscopy in supersonic beams

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Chiral recognition between 1-(4-fluorophenyl)ethanol and 2-butanol: higher binding energy of homochiral complexes in the gas phase

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Chiral recognition of 2-(3-benzoylphenyl)propionic acid (ketoprofen) by serum albumin: an investigation with microcalorimetry, circular dichroism and molecular modelling

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Chiral recognition of diols by complexation with (R)-(+)-1-phenyl-1-propanol: a R2PI approach in supersonic beam

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Chirality and intermolecular forces: Studies using R2PI experiments in supersonic beams

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Chirality and intermolecular forces: studies using R2PI experiments in supersonic beams

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Chlorination and tautomerism: a computational and UPS/XPS study of 2-hydroxypyridine ? 2-pyridone equilibrium

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Coacervation of alpha-elastin studied by ultrafast nonlinear infrared spectroscopy

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Coinage Metal Exciplexes with Helium Atoms: A Theoretical Study of the M*(2L)Hen (M = Cu, Ag, Au; L = P, D)

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Collective dynamics of supercooled water close to the liquid-liquid coexistence lines

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Colloidal semiconductor/magnetic heterostructures based on iron-oxide-functionalized brookite TiO2 nanorods

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Comb-assisted cavity ring-down spectroscopy of a buffer-gas-cooled molecular beam

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Combination of spectroscopic and computational methods to get an understanding of supramolecular chemistry of drugs: from simple host systems to biomolecules

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Combining Raman and infrared spectroscopy as a powerful tool for the structural elucidation of cyclodextrin-based polymeric hydrogels

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Comparative kinetic and energetic modelling of phyllosemiquinone oxidation in Photosystem i

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Comparison of vertical and adiabatic harmonic approaches for the calculation of the vibrational structure of electronic spectra

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Complementary and partially complementary DNA duplexes tethered to a functionalized substrate: a molecular dynamics approach to biosensing

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Complex angular momentum theory of state-to-state integral cross sections: resonance effects in the F plus HD -> HF(v '=3) + D reaction

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Complexation of apigenin and luteolin in weld lake: a DFT/TDDFT investigation

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Complexation of short ds RNA/DNA oligonucleotides with Gemini micelles: A time resolved SAXS and computational study

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Computational modeling of single-versus double-anchoring modes in di-branched organic sensitizers on TiO2 surfaces: structural and electronic properties

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Computational modelling of TiO2 surfaces sensitized by organic dyes with different anchoring groups: adsorption modes, electronic structure and implication for electron injection/recombination

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Computational models explain how copper binding to amyloid-? peptide oligomers enhances oxidative pathways

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Computing the inhomogeneous broadening of electronic transitions in solution: a first-principle quantum mechanical approach

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Concentration dependence of hydration water in a model peptide

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Conflicting effect of chemical doping on the thermoelectric response of ordered PEDOT aggregates

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Conformation of dimethoxymethane: roles of anomeric effects and weak hydrogen bonds. A free jet microwave study

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Conformational preferences of chiral molecules: free jet rotational spectrum of 1-phenyl-1-propanol

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Conformational preferences of chiral molecules: free jet rotational spectrum of 1-phenyl-1-propanol

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Control of conformers combining cooling by supersonic expansion of seeded molecular beams with hexapole selection and alignment: Experiment and theory on 2-butanol

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Controllable synthesis and SERS characteristics of hollow sea-urchin gold nanoparticles

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Cooperative protein-solvent tuning of proton transfer energetics: Carbonic anhydrase as a case study

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Copper(II) complexes with peptides based on the second cell binding site of fibronectin: metal coordination and ligand exchange kinetics

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Correction: Study of structures and thermodynamics of CuNi nanoalloys using a new DFT-fitted atomistic potential

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Correlation between collective and molecular dynamics in pH-responsive cyclodextrin-based hydrogels

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Corrosion of Ni in 1-butyl-1-methyl-pyrrolidinium bis (trifluoromethylsulfonyl) amide room-temperature ionic liquid: an in situ X-ray imaging and spectromicroscopy study

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Cross-polarization for a fluoropolymer involving multiple spin baths of abundant nuclei

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Crossed beam studies of radical-radical reactions: O(3P)+ C3H5 (alyl)

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Cyclic dipeptide immobilization on Au(111) and Cu(110) surfaces

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Cytochrome C on a gold surface: investigating structural relaxations and their role in protein-surface electron transfer by molecular dynamics simulations

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DFT/TDDFT investigation on the UV-vis absorption and fluorescence properties of alizarin dye

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Deciphering hot- and multi-exciton dynamics in core-shell QDs by 2D electronic spectroscopies

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Deciphering hot- and multi-exciton dynamics in core-shell QDs by 2D electronic spectroscopies

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Deeply bound cold caesium molecules formed after 0(g)(-) resonant coupling

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Density and structural anomalies in soft-repulsive dimeric fluids

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Design of efficient methanol impermeable membranes for fuel cell applications

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Detection and kinetics of the single-crystal to single-crystal complete transformation of a thiiranium ion into thietanium ion

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Determination of the oxidation and coordination state of copper on different Cu-based catalysts by XANES spectroscopy in situ or in operando conditions

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Development of a semiempirical potential for simulations of thiol-gold interfaces. Application to thiol-protected gold nanoparticles

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Dielectric relaxations of polyether-based polyurethanes containing ionic liquids as antistatic agents

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Dielectric scaling in polyelectrolyte solutions with different solvent quality in the dilute concentration regime

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Different factors affecting polyat conformation in microemulsions.

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Different scenarios of dynamic coupling in glassy colloidal mixtures

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Differentiating between long and short range disorder in infra-red spectra: On the meaning of "crystallinity" in silica

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Diffusion-mediated resonant energy transfer in lanthanide-based polymer white-light-emitting diodes

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Dimerization of urea in water solution: a quantum mechanical investigation

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Direct experimental observation of mesoscopic fluorous domains in fluorinated room temperature ionic liquids

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Directed assembly of Au and Fe nanoparticles on a TiOx/Pt(111) ultrathin template: the role of oxygen affinity

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Disentangling vibronic and solvent broadening effects in the absorption spectra of coumarin derivatives for dye sensitized solar cells

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Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: Nucleobases and their dimers

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Dissociative double photoionization of CO2 molecules in the 36-49 eV energy range: angular and energy distribution of ion products

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Dissociative double photoionization of benzene molecules in the 26-33 eV energy range

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Dissociative double photoionization of benzene molecules in the 26-33 eV energy range

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Dissymmetry effects on the laser spectroscopy of supersonically expanded rare gas/chiral arene heteroclusters

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Do we have a probe for the initial stages of solid state reactions?,

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Dynamics of a lipid bilayer induced by electric fields

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Dynamics of impurity clustering in superfluid He-4 nanodroplets

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Dynamics of the Cl + H2/D2 reaction: A comparison of crossed molecular beam experiments with quasiclassical trajectory and quantum mechanical calculations

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Dynamics of the Cl+H-2/D-2 reaction: a comparison of crossed molecular beam experiments with quasiclassical trajectory and quantum mechanical calculations

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Dynamics of the insertion reaction C(D1)+H2: A comparison of crossed molecular beam experiments with quasiclassical trajectory and quantum mechanical scattering calculations

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Early stages of catalyst aging in the iridium mediated water oxidation reaction

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Effect of SiO2 on the dynamics of proton conducting [Nafion/(SiO2)X] composite membranes: a solid-state 19F NMR study

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Effect of heterogeneity in the distribution of ligands and proteins

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Effect of heterogeneity in the distribution of ligands and proteins among disconnected particles: the binding of ubiquinone to bacterial reaction center

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Effect of translational energy on the reaction Li+HF(v=0)-> LiF+H

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Effective medium optical modelling of indium tin oxide nanocrystal films

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Effects of post-reactor functionalization on the phase behaviour of an ethylene-1-octene copolymer studied using solid-state high resolution C-13 NMR spectroscopy

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Efficient crystallization induced emissive materials based on a simple push pull molecular structure

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Efficient solar water oxidation using photovoltaic devices functionalized with earth-abundant oxygen evolving catalysts

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Electro-osmotic flow in coated nanocapillaries: A theoretical investigation

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Electroanalytical Features of non-Uniformly Doped Conducting Poly-3-(3,4,5-Trifluorophenyl)Thiophene Films

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Electron and ion spectroscopy of the cyclo-alanine-alanine dipeptide

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Electron transport in carbon wires in contact with Ag electrodes: A detailed first principles investigation

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Electron-impact ionization of hydrogen chloride

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Electronic and optical properties of MAPbX(3) perovskites (X = I, Br, Cl): a unified DFT and GW theoretical analysis

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Electronic excitations of C-60 aggregates

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Electronic properties of CuPc and H2Pc: an experimental and theoretical study

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Electronic properties of epitaxial cerium oxide films during controlled reduction and oxidation studied by resonant inelastic X-ray scattering

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Electronic structure and conformational flexibility of d-cycloserine

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Electronic structure and energy decomposition analyses as a tool to interpret the redox potential ranking of naphtho-, biphenyl- and biphenylenequinone isomers

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Electronic structure and interfacial features of triphenylamine- and phenothiazine-based hole transport materials for methylammonium lead iodide perovskite solar cells

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Electronic structure modifications induced by increased molecular complexity: from triphenylamine to m-MTDATA

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Electronic structure of CuTPP and CuTPP(F) complexes: a combined experimental and theoretical study II

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Electronic structure of Nb impurities in and on TiO2

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Electronic structures of CuTPP and CuTPP(F) complexes. A combined experimental and theoretical study I

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Electrostatic potential inside ionic solutions confined by dielectrics: A variational approach

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Eley-Rideal recombination of hydrogen atoms on a tungsten surface

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Emerging methods for fabricating functional structure by patterning and assembling engineered nanocrystals

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Empty level structure of boryl-substituted pentacyclic heteroaromatics

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Energetics of CO oxidation on lanthanide-free perovskite systems: The case of Co-doped SrTiO3

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Energy Transfer Processes in Electronically Coupled Porphyrin Hetero-Dyads Connected at the beta Position

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Engineering of unsubstituted quinoid-like frameworks enabling 2 V vs. Li+/Li redox voltage tunability and related derivatives

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Enhanced conductivity of water at the electrified air-water interface: a DFT-MD characterization

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Enhanced mechanical strength of zeolites by adsorption of guest molecules

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Enhancing the efficiency of two-photon absorption by metal coordination

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Environmental and complexation effects on the structures and spectroscopic signatures of organic pigments relevant to cultural heritage: the case of alizarin and alizarin-Mg(II)/Al(III) complexes

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Erratum: 2D oxides on metal materials: Concepts, status, and perspectives (Phys. Chem. Chem. Phys. (2019) 21 (11510-11536) DOI: 10.1039/C9CP00972H)

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Erratum: The molecular structure of the surface of water-ethanol mixtures (Phys. Chem. Chem. Phys. (2021) 23 (11568-11578) DOI: 10.1039/D0CP06387H)

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Ethanol electro-oxidation reaction on the Pd(111) surface in alkaline media: insights from quantum and molecular mechanics

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Evidence of benzenoid domains in nanographenes

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Evidence of pre-micellar aggregates in aqueous solution of amphiphilic PDMS-PEO block copolymer

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Exact reaction dynamics by the hyperquantization algorithm: integral and differential cross sections for F + H2, including long-range and spin-orbit effects

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Excess electrons in ice: a density functional theory study

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Excited state absorption of DNA bases in the gas phase and in chloroform solution: a comparative quantum mechanical study

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Excitonic recombination in superstoichiometric nanocrystalline TiO2 grown by cluster precursors at room temperature

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Experimental and theoretical XPS and NEXAFS studies of N-methylacetamide and N-methyltrifluoroacetamide

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Experimental and theoretical elucidation of catalytic pathways in TiO2-initiated prebiotic polymerization

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Experimental and theoretical evidence of charge transfer in weakly bound complexes of water

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Exploring and rationalising an effective n-doping of large area CVD-Graphene by NH3

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Exploring and rationalising effective n-doping of large area CVD-graphene by NH3

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Exploring the accuracy level of new potential energy surfaces for the F+HD reactions: from exact quantum rate constants to the state-to-state reaction dynamics

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Exploring the materials space in the smallest particle size range: from heterogeneous catalysis to electrocatalysis and photocatalysis

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Extended Viologen as a Source of Electric Oscillations

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Extending the essential dynamics analysis to investigate molecular properties: Application to the redox potential of proteins

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Extending the perturbed matrix method beyond the dipolar approximation: comparison of different levels of theory

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Extension of the AMBER force-field for the study of large nitroxides in condensed phases: an ab initio parameterization

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Fabrication and physico-chemical properties of Nafion Langmuir-Schaefer films

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Ferrocenes with Simple Chiral Substituents: an In-Depth Theoretical and Experimental VCD and ECD Study

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First principles study of water oxidation catalyzed by a tetraruthenium-oxo core embedded in polyoxometalate ligands

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First-principles investigations on the functionalization of chiral and non-chiral carbon nanotubes by Diels-Alder cycloaddition reactions

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First-principles semiclassical initial-value representation molecular dynamics

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Fluorescence emission from photo-fragments after resonant S 2p excitations in H2S

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Fluorescence spectra of organic dyes in solution: a time dependent multilevel approach

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Formation of ultracold metastable RbCs molecules by short-range photoassociation

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Fragmentation dynamics of doubly charged camphor molecule following C 1s Auger decay

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Fragmentation of pure and hydrated clusters of 5Br-uracil by low energy carbon ions: Observation of hydrated fragments

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Frequency-domain magnetic resonance spectroscopy of molecular magnetic materials

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Friction and adhesion mediated by supramolecular host-guest complexes

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From nano to microcrystals: Effects of different synthetic pathways on the defect architecture in heavily Gd-doped ceria

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Frontier orbital stability of nitroxyl organic radicals probed by means of inner shell resonantly enhanced valence band photoelectron spectroscopy

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Full quantum dynamical investigation of the Eley-Rideal reaction forming H-2 on a movable graphitic substrate at T =0 K

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Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation

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Functional polymers: Scanning Force Microscopy insights

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Functionalisation and immobilisation of an Au(110) surface via uracil and 2-thiouracil anchored layer

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Functionalization of nanostructured cerium oxide films with histidine

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Förster resonance energy transfer (FRET) with a donor-acceptor system adsorbed on silver or gold nanoisland films

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Gas phase protonation of trifluoromethyl sulfur pentafluoride

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Gas-phase synthesis of Mg-Ti nanoparticles for solid-state hydrogen storage

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Geometrical and energetical structural changes in organic dyes for dye-sensitized solar cells probed using photoelectron spectroscopy and DFT

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Germanium K edge in GeO2 polymorphs. Correlation between local coordination and electronic structure of germanium

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Gigantic work function in layered AgF2

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Glucose transport: Via the pseudomonad porin OprB: Implications for the design of Trojan Horse anti-infectives

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Glycine conformers: a never-ending story?

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Graphene CVD growth on copper and nickel: role of hydrogen in kinetics and structure

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Ground and excited electronic states of AuH2via detachment energies on AuH2^- using state-of-the-art relativistic calculations

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H2O+ and OH reactivity versus furan: experimental low energy absolute cross sections for modeling radiation damage

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H2O-CH4 and H2S-CH4 complexes: A direct comparison through molecular beam experiments and ab initio calculations

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Halogen bonding in ligand-receptor systems in the framework of classical force fields

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Heat treated carbon supported iron(II) phthalocyanine oxygen reduction catalysts: elucidation of the structure-activity relationship using X-ray absorption spectroscopy

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High resolution NEXAFS of perylene and PTCDI: a surface science approach to molecular orbital analysis

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High resolution inner-shell spectroscopy and ab initio CI calculations on TiCl4 and isoelectronic molecules

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High-pressure reactivity of clathrate hydrates by two-photon dissociation of water

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Highly efficient photoanodes for dye solar cells with a hierarchical meso-ordered structure

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How fluorescent labelling alters the solution behaviour of proteins

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Hybrid density functional-molecular mechanics calculations for core-electron binding energies of glycine in water solution

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Hydration-controlled anisotropic and giant permittivity in TEG-functionalized eumelanin

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Hydrocarbon decomposition kinetics on the Ir(111) surface

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Hydrogen capture by porphyrins at the TiO2(110) surface

Articolo

Hydrogen on silicene: like or unlike graphene?

Articolo

Hydrogen-dimer lines and electron waveguides in graphene

Articolo

Imaging on-surface hierarchical assembly of chiral supramolecular networks

Articolo

Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments

Articolo

Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments

Articolo

Improved charge carrier dynamics in polymer/perovskite nanocrystal based hybrid ternary solar cells

Articolo

Improved multivariate analysis for fast and selective monitoring of structural dynamics by in situ X-ray powder diffraction

Articolo

Improvement of the electron collection efficiency in porous hematite using a thin iron oxide underlayer: Towards efficient all-iron based photoelectrodes

Articolo

Impulsive laser-induced alignment of OCS molecules at FERMI

Articolo

In situ pair distribution function study on lanthanum doped ceria

Articolo

In-situ FTIR spectroelectrochemical study on mechanism of ethylene glycol electrocatalytic oxidation at Pd electrode

Articolo

Influence of alkoxy chain envelopes on the interfacial photoinduced processes in tetraarylporphyrin-sensitized solar cells

Articolo

Influence of metal-support interaction on the surface structure of gold nanoclusters deposited on native SiOx/Si substrates

Articolo

Influence of oligo(ethylene oxide) substituents on pyrrolidinium-based ionic liquid properties, Li+ solvation and transport

Articolo

Influence of the ion size on the stability of the smectic phase of ionic liquid crystals

Articolo

Influence of the molecular architecture on the adsorption onto solid surfaces: comb-like polymers

Articolo

Influence of the percentage of acetylation on the assembly of LbL multilayers of poly(acrylic acid) and chitosan

Articolo

Influence of wall heterogeneity on nanoscopically confined polymers

Articolo

Insight into the halogen-bond nature of noble gas-chlorine systems by molecular beam scattering experiments, ab initio calculations and charge displacement analysis

Articolo

Insight into the inclusion of heteroatom impurities in silicon structures

Articolo

Insights into the dissociative ionization of glycine by PEPICO experiments

Articolo

Insights into the polymorphism of glycine: membrane crystallization in an electric field

Articolo

Interaction of cisplatin and two potential antitumoral platinum(II) complexes with a model lipid membrane: a combined NMR and MD study

Articolo

Interaction of collagen with chlorosulphonated paraffin tanning agents: Fourier transform infrared spectroscopic analysis and molecular dynamics simulations

Articolo

Interaction of single water molecules with silanols in mesoporous silica

Articolo

Interactions of photosynthetic reaction center with 2,3-dimethoxy-5-methyl-1,4-benzoquinone in reverse micelles

Articolo

Intercalation and reactions of CO under single layer graphene/Ni(111): the role of vacancies

Articolo

Interdiffusion and crystallization of oppositely charged colloids

Articolo

Interface structure and reactivity of water-oxidation Ru-polyoxometalate catalysts on functionalized graphene electrodes

Articolo

Interfacial charge transfer complex formation between silver nanoparticles and aromatic amino acids

Articolo

Intermolecular Exciton Coupling and Vibronic Effects in Solid-State Circular Dichroism: a Case Study

Articolo

Interplay among work function, electronic structure and stoichiometry in nanostructured VOx films

Articolo

Intramolecular vibrational redistribution in the non-radiative excited state decay of uracil in the gas phase: an ab initio molecular dynamics study

Articolo

Inverse freezing in molecular binary mixtures of alpha-cyclodextrin and 4-methylpyridine

Articolo

Investigating ultrafast two-pulse experiments on single DNQDI fluorophores: A stochastic quantum approach

Articolo

Ion pairing in 1-butyl-3-methylpyridinium halide ionic liquids studied using NMR and DFT calculations

Articolo

Ionic diffusion and proton transfer in aqueous solutions of alkali metal salts

Articolo

Ionic liquid- and surfactant-controlled crystallization of WO3 films

Articolo

IrO2 as a promoter of Pt-Ru for methanol electro-oxidation

Articolo

Iron oxidation dynamics vs. temperature of synthetic potassic-ferro-richterite: a XANES investigation

Articolo

JOYCE and ULYSSES: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data

Articolo

Jahn-Teller effects in initial and final states: high-resolution X-ray absorption, photoelectron and Auger spectroscopy of allene

Articolo

Keggin heteropolyacid H3PW12O40 supported on different oxides for catalytic and catalytic photo-assisted propene hydration

Articolo

Kinetics and heterogeneity of energy transfer from light harvesting complex II to photosystem I in the supercomplex isolated from Arabidopsis

Articolo

L2,3-edges absorption spectra of a 2D complex system: a theoretical modelling

Articolo

LaAl1-xMnxO3 perovskite-type oxide solid solutions: structural,magnetic and electronic properties.

Articolo

Laal1-xcrxo3 perovskite-type solid solutions: Structural, electronic, magnetic properties and catalytic activity towards CO oxidation.

Articolo

Label-free detection of DNA single-base mismatches using a simple reflectance-based optical technique

Articolo

Large amplitude motions in the electronic ground state of 4-fluoroaniline

Articolo

Large ferroelectric polarization in the new double perovskite NaLaMnWO6 induced by non-polar instabilities

Articolo

Laser spectroscopy of 1,2,3,4-tetrahydro-1-naphthol-ROH (R = H, CH3) clusters

Articolo

Ligand/cluster/support catalytic complexes in heterogeneous ultrananocatalysis: NO oxidation on Ag-3/MgO(100)

Articolo

Liquid structure of dibutyl sulfoxide

Articolo

Lithium Fluoride films and crystals containing metallic colloids studied by Scanning Near-Field Optical Microscopy

Articolo

Lithium salts as "redox active" p-type dopants for organic semiconductors and their impact in solid-state dye-sensitized solar cells

Articolo

Local structure of [Cu-I(CO)(2)](+) adducts hosted inside ZSM-5 zeolite probed by EXAFS, XANES and IR spectroscopies

Articolo

Localized and itinerant electronic states at the insulatormetal transition in Y1xCaxVO3+d: evidence from electric transport, magnetic properties and XAS spectroscopy

Articolo

Low electron-polar optical phonon scattering as a fundamental aspect of carrier mobility in methylammonium lead halide CH3NH3PbI3 perovskites

Articolo

Magnetic nanoparticle clusters as actuators of ssDNA release

Articolo

Manganese ions in the monoclinic, tetragonal and cubic phases of zirconia: an XRD and EPR study

Articolo

Mass resolved laser spectroscopy of micro-solvated R(+)-1-phenyl-1-propanol: A chiral molecule of biological interest

Articolo

Measurement of the conformational switching of azobenzenes from the macro- To attomolar scale in self-assembled 2D and 3D nanostructures

Articolo

Mesostructure and physical properties of aqueous mixtures of the ionic liquid 1-ethyl-3-methyl imidazolium octyl sulfate doped with divalent sulfate salts in the liquid and the mesomorphic states

Articolo

Metal adsorption on oxide polar ultrathin films

Articolo

Metal adsorption on oxide polar ultrathin films (vol 10, pg 1876, 2008) - Errata Corrige

Articolo

Micron-sized [6,6]-phenyl C61 butyric acid methyl ester crystals grown by dip coating in solvent vapour atmosphere: interfaces for organic photovoltaics

Articolo

Mobilities of iodide anions in aqueous solutions for applications in natural dye-sensitized solar cells

Articolo

Mode-specific vibrational relaxation of photoexcited guanosine 5 '-monophosphate and its acid form: a femtosecond broadband mid-IR transient absorption and theoretical study

Articolo

Model dyads for 2PA uncaging of a protecting group via photoinduced electron transfer

Articolo

Modeling amino-acid side chain infrared spectra: The case of carboxylic residues

Articolo

Modeling the Zn+2 binding in the 1-16 region of the amyloid-beta peptide involved in Alzheimer's disease

Articolo

Molecular Dynamics and Monte Carlo Simulations for the Structure of the Aqueous Trimethylammonium Chloride Solution in the 0.2-1 Molar Range

Articolo

Molecular dissociation and proton transfer in aqueous methane solution under an electric field

Articolo

Molecular dynamics simulations of PNA-PNA and PNA-DNA duplexes by the use of new parameters implemented in the GROMACS package: A conformational and dynamics study

Articolo

Molecular dynamics simulations of melting and sintering of Si nanoparticles: A comparison of different force fields and computational models

Articolo

Molecular insights on poly(N-isopropylacrylamide) coil-to-globule transition induced by pressure

Articolo

Molecular nanomagnets and magnetic nanoparticles: the EMR contribution to a common approach

Articolo

Molecular origin and hydration dependence of protein anharmonicity: an elastic neutron scattering study

Articolo

Molecular oxygen interaction with Bi2O3: a spectroscopic and spectromagnetic investigation

Articolo

Molecular properties in solution described with a continuum solvation model

Articolo

Monitoring the intramolecular charge transfer process in the Z907 solar cell sensitizer: a transient Vis and IR spectroscopy and ab initio investigation

Articolo

Morphological and charge transport properties of amorphous and crystalline P3HT and PBTTT: Insights from theory

Articolo

Morphological characterization and electronic properties of pristine and oxygen-exposed graphene nanoribbons on Ag(110)

Articolo

Morphological modulation of graphene-mediated hybridization in plasmonic systems

Articolo

Multi-scale theoretical approach to X-ray absorption spectra in disordered systems: An application to the study of Zn(ii) in water

Articolo

Multi-scale theoretical approach to X-ray absorption spectra in disordered systems: An application to the study of Zn(ii) in water

Articolo

Multiple binding modes of ibuprofen in human serum albumin identified by absolute binding free energy calculations

Articolo

Multiscale approach for studying melting transitions in CuPt nanoparticles

Articolo

NEXAFS and XPS studies of nitrosyl chloride

Articolo

NIR emission of cyclic [4]rotaxanes containing pi-extended porphyrin chromophores

Articolo

Nano-Raman imaging of Cu-TCNQ clusters in TCNQ thin films by scanning near-field optical microscopy

Articolo

Nano-Raman imaging of Cu-TCNQ clusters in TCNQ thin films by scanning near-field optical microscopy

Articolo

Nano-segregation in ionic liquids: scorpions and vanishing chains

Articolo

Nanoscale PDA disassembly in ionic liquids: structure-property relationships underpinning redox tuning

Articolo

Ne- and O-2-filled ice XVII: a neutron diffraction study

Articolo

Neurotrophin-mimicking peptides at the biointerface with gold respond to copper ion stimuli

Articolo

Niobium-silica catalysts for the selective epoxidation of cyclic alkenes: the generation of the active site by grafting niobocene dichloride

Articolo

Non covalent interactions stabilizing the chiral dimer of CH2ClF: A rotational study

Articolo

Nonadiabatic Renner-Teller quantum dynamics of OH(X-2 Pi) + H+ reactive collisions

Articolo

Noncovalent passivation of supported phosphorene for device applications: from morphology to electronic properties

Articolo

Nonlinear light absorption in many-electron systems excited by an instantaneous electric field: a non-perturbative approach

Articolo

Novel insights on magadiite disaggregation: a multitechnique study on thermal stability.

Articolo

Observation and control of coherent torsional dynamics in a quinquethiophene molecule

Articolo

Observation of charge transfer cascades in a-Fe2O3/IrOx photoanodes by operando X-ray absorption spectroscopy

Articolo

On surface chemical reactions of free-base and titanyl porphyrins with r-TiO2(110): a unified picture

Articolo

On the extraordinary pressure stability of the: Thermotoga maritima arginine binding protein and its folded fragments-a high-pressure FTIR spectroscopy study

Articolo

On the macromolecular cellulosic network of paper: Changes induced by acid hydrolysis studied by NMR diffusometry and relaxometry

Articolo

On the molecular optical nonlinearity of halogen-bond-forming azobenzenes

Articolo

On the origin of the forward peak and backward oscillations in the F+H2(v=0) --> HF(v'=2) + H reaction

Articolo

On the origin of the very strong two-photon activity of squaraine dyes - a standard/damped response theory study

Articolo

On the parallelism between the mechanisms behind chromatography and drug delivery: the role of interactions with a stationary phase

Articolo

On the simulation of vibrationally resolved electronic spectra of medium-size molecules: The case of styryl substituted BODIPYs

Articolo

On the stability of manganese tris(beta-diketonate) complexes as redox mediators in DSSCs

Articolo

On the thermoelectric properties of Nb-doped SrTiO3epitaxial thin films

Articolo

On the weak O-H center dot center dot center dot halogen hydrogen bond: a rotational study of CH3CHClF center dot center dot center dot H2O

Articolo

On-surface products from de-fluorination of C60F48 on Ag(111): C60, C60Fx and silver fluoride formation

Articolo

Optical Characterization of Quasi-monomolecular Layers of the Nonlinear Polymer polyDCHD-HS

Articolo

Optical properties of ZnO nanostructures: a hybrid DFT/TDDFT investigation

Articolo

Optical properties of nanoalloys

Articolo

Optimization of chemical ordering in AgAu nanoalloys

Articolo

Optoelectronic properties of (ZnO)60 isomers

Articolo

Ordered assembly of non-planar vanadyl-tetraphenylporphyrins on ultra-thin iron oxide

Articolo

Organic photovoltaic devices with colloidal TiO2 nanorods as key functional components

Articolo

Organic ultra-thin film transistors with a liquid gate for extracellular stimulation and recording of electric activity of stem cell-derived neuronal networks

Articolo

Oscillation of interfacial properties in liquid systems: assessment of harmonic distortion

Articolo

Oxygen diffusion in nanocrystalline yttria-stabilized zirconia: the effect of grain boundaries

Articolo

Oxygen transport in nanostructured lanthanum manganites

Articolo

PECD study of a single-conformer molecule: a critical comparison of experiment and theory

Articolo

Painting biological low-frequency vibrational modes from small peptides to proteins

Articolo

Palladium local structure of La1-xSrxCo1-yFey-0.03Pd0.03O3-? perovskites synthesized using a one pot citrate method

Articolo

Parameterization and Validation of an Accurate Force-Field for the Simulation of Alkyl-Amine Functionalized Silicon (111) Surfaces

Articolo

Pd doping, conformational, and charge effects on the dichroic response of a monolayer protected Au 38 (SR) 24 nanocluster

Articolo

Penning spectroscopy and structure of acetylene oligomers in He nanodroplets

Articolo

Phase transitions in hydrophobe/phospholipid mixtures: hints at connections between pheromones and anaesthetic activity

Articolo

Photo-thermal effects in gold nanoparticles dispersed in thermotropic nematic liquid crystals

Articolo

Photoelectron-photoion(s) coincidence studies of molecules of biological interest

Articolo

Photofragmentation specificity of photoionized cyclic amino acids (diketopiperazines) as precursors of peptide building blocks

Articolo

Photoinduced long-lived charge transfer excited states in AT-DNA strands

Articolo

Photoinduced work function changes by isomerization of a densely packed azobenzene-based SAM on Au: a joint experimental and theoretical study

Articolo

Photoionization and imaging spectroscopy of rubidium atoms attached to helium nanodroplets

Articolo

Photophysical properties and excited state dynamics of 4,7-dithien-2-yl-2,1,3-benzothiadiazole

Articolo

Photophysical properties of 1,2,3,4,5-pentaarylcyclopentadienyl-hydrotris(indazolyl)borate ruthenium(ii) complexes

Articolo

Photopolymerization of Diacetylene-Capped Gold Nanoparticles

Articolo

Photothermally controlled structural switching in fluorinated polyene-graphene hybrids

Articolo

Playing with isomerism and N substitution in pentalenedione derivatives for organic electrode batteries: How high are the stakes?

Articolo

Plicatin B Conformational Landscape and Affinity to Copper (I and II) Metal Cations. A DFT Study

Articolo

PolyAT chemical denaturation in w/o microemulsion

Articolo

Polymorphism of human telomeric quadruplexes with drugs: a multi-technique biophysical study

Articolo

Position-dependent energy of molecules in nano-confined water

Articolo

Prediction of the structures of free and oxide-supported nanoparticles by means of atomistic approaches: the benchmark case of nickel clusters

Articolo

Preferential solvation of glucose and talose in water-acetonitrile mixtures: a molecular dynamics simulation study

Articolo

Preparation, structural and magnetic characterization of RF-sputtered La1-xNaxMnO3±d thin film manganites

Articolo

Pressure-induced penetration of guest molecules in high-silica zeolites: the case of mordenite

Articolo

Principal component analysis for automatic extraction of solid-state kinetics from combined in situ experiments

Articolo

Probabilities for the F+H(2)-> HF+H reaction by the hyperquantization algorithm: alternative sequential diagonalization schemes

Articolo

Promoting oxygen vacancy formation and p-type conductivity in SrTiO3 via alkali metal doping: a first principles study

Articolo

Properties and structure of interfacial layers formed by hydrophilic silica dispersions and palmitic acid

Articolo

Prospects for hydrogen storage in graphene

Articolo

Protein stability modulated by a conformational effector: effects of trifluoroethanol on bovine serum albumin.

Articolo

Proton transfer events in GFP

Articolo

Protonation states in a cobalt-oxide catalyst for water oxidation: fine comparison of ab initio molecular dynamics and X-ray absorption spectroscopy results

Articolo

Pt-functionalized Fe2O3 photoanodes for solar water splitting: The role of hematite nano-organization and the platinum redox state

Articolo

Pulsed laser ablation of a continuously-fed wire in liquid flow for high-yield production of silver nanoparticles

Articolo

Pushing the limit of liquid-state Dynamic Nuclear Polarization at high field

Articolo

Quantitative prediction and interpretation of spin energy gaps in polyradicals: The virtual magnetic balance

Articolo

Quantum and semiclassical dynamical studies of nonadiabatic processes in solution: achievements and perspectives

Articolo

Quantum dynamical investigation of the isotope effect in H-2 formation on graphite at cold collision energies

Articolo

Quantum dynamics of the pi pi/n pi decay of the epigenetic nucleobase 1,5-dimethyl-cytosine in the gas phase

Articolo

Quasi-classical trajectory study of the adiabatic reactions occurrion the two lowest-lying electronic states of the LiH2+ systemng

Articolo

Radicals generated in alternating guanine-cytosine duplexes by direct absorption of low-energy UV radiation

Articolo

Raman spectroscopy of AMn2O4 (A=Mn, Mg, Zn) spinels

Articolo

Reaction mechanism and kinetics for ammonia synthesis on the Fe(211) reconstructed surface

Articolo

Reactivity of atomically dispersed Pt2+ species towards H-2: model Pt-CeO2 fuel cell catalyst

Articolo

Recent advances and perspectives in four-component Dirac-Kohn-Sham calculations

Articolo

Reconciling experimental and theoretical vibrational deactivation in low-energy O + N2 collisions

Articolo

Redox and Spin Trapping Properties of phosphoryldithioformates.

Articolo

Refined, in-situ EDXD structural analysis of the Li[Li1/3Ti5/3]O4 electrode under lithium insertion-extraction

Articolo

Relativistic DFT calculations of the NMR properties and reactivity of transition metal methane scomplexes: insights on C-H bond activation

Articolo

Reliable vibrational wavenumbers for CO and N-H stretchings of isolated and hydrogen-bonded nucleic acid bases

Articolo

Results and perspectives of the MO-VB method. Application examples on the He2 and the LiH He complexes.

Articolo

Revealing the electronic properties of the B-B bond: The bis-catecholato diboron molecule

Articolo

Rippling of graphitic surfaces: A comparison between few-layer graphene and HOPG

Articolo

Roads leading to roam. Role of triple fragmentation and of conical intersections in photochemical reactions: Experiments and theory on methyl formate

Articolo

Role of cerium oxide in bioactive glasses during catalytic dissociation of hydrogen peroxide

Articolo

Role of the reagents consumption in the chaotic dynamics of the Belousov- Zhabotinsky oscillator in closed unstirred reactors

Articolo

Role of the redox state of cerium oxide on glycine adsorption: an experimental and theoretical study

Articolo

Room-temperature processed films of colloidal carved rod-shaped nanocrystals of reduced tungsten oxide as interlayers for perovskite solar cells

Articolo

Rose Bengal-photosensitized oxidation of 4-thiothymidine in aqueous medium: evidence for the reaction of the nucleoside with singlet state oxygen

Articolo

Searching for the optimum structures of alloy nanoclusters

Articolo

Selective TDDFT with automatic removal of ghost transitions: application to a perylene-dye-sensitized solar cell model

Articolo

Selectivity in fragmentation of N-methylacetamide after resonant K-shell excitation

Articolo

Self-aggregation propensity of the Tat peptide revealed by UV-Vis, NMR and MD analyses

Articolo

Self-seeded nucleation of Cu nanoclusters on Al2O3/Ni3Al(111): an ab initio investigation

Articolo

Sensing the quantum behaviour of magnetic nanoparticles by electron magnetic resonance

Articolo

Silver nanoparticles behave as hydrophobic solutes towards the liquid water structure in the interaction shell. A Raman study in the O-H stretching region

Articolo

Silver nanoparticles linked by a Pt-containing organometallic dithiol bridge: study of local structure and interface by XAFS and SR-XPS

Articolo

Silyloxyazadienes: one intermediate and two competitive pericyclic reactions

Articolo

Single molecule magnets: from thin films to nano-patterns

Articolo

Singlet-triplet energy gap of a diarylnitroxide diradical by an accurate many-body perturbative approach

Articolo

Size-dependent commensurability and its possible role in determining the frictional behavior of adsorbed systems

Articolo

Soft X-ray absorption spectroscopy of Ar-2 and ArNe dimers and small Ar clusters

Articolo

Solid state effects on the electronic structure of H2OEP

Articolo

Solvation of Au+ versus Au-0 in aqueous solution: electronic structure governs solvation shell patterns

Articolo

Solvent Effect on the Distance Distribution Between Spin Labels in Aggregated Spin Labeled Trichogin GA IV Dimer Peptides as Studied by Pulsed Electron Electron Double Resonance.

Articolo

Solvent effects on catechol's binding affinity: investigating the role of the intra-molecular hydrogen bond through a computational multi-level approach

Articolo

Solvent effects on electron-driven proton-transfer processes: adenine-thymine base pairs

Articolo

Solvent polarity effect on intramolecular electron transfer in a corrole-naphthalene bisimide dyad

Articolo

Spatial and orientational dependence of electron transfer parameters in aggregates of iridium-containing host materials for OLEDs: coupling constrained density functional theory with molecular dynamics

Articolo

Spectroscopic characterization of the on-surface induced (cyclo)dehydrogenation of a N-heteroaromatic compound on noble metal surfaces

Articolo

Spectroscopic signatures for planar equilibrium geometries in methyl-substituted oligothiophenes

Articolo

Spectroscopic signatures of the carbon buckyonions C-60@C-180 and C-60@C-240: a dispersion-corrected DFT study

Articolo

Spin-orbit coupling is the key to unraveling intriguing features of the halogen bond involving astatine

Articolo

Spontaneous emulsification of detergent solubilized Reaction Center: protein conformational changes precede droplets growth

Articolo

Stability and transformation mechanism of weddellite nanocrystals studied by X-Ray diffraction and Infrared spectroscopy

Articolo

Stability of 2 ',3 ' and 3 ',5 ' cyclic nucleotides in formamide and in water: a theoretical insight into the factors controlling the accumulation of nucleic acid building blocks in a prebiotic pool

Articolo

Stability of hydrolytic arsenic species in aqueous solutions: As3+ vs. As5+

Articolo

Stability of solution-processed MAPbI(3) and FAPbI(3) layers

Articolo

Stabilization vs. destabilization of G-quadruplex superstructures: the role of the porphyrin derivative having spermine arms

Articolo

State-to-state three-atom reactive scattering using adiabatic rotation approximations

Articolo

Status and perspectives in thin films and patterning of spin crossover compounds

Articolo

Steady-state photoinduced absorption of CdSe/CdS octapod shaped nanocrystals

Articolo

Steric hindrance in the on-surface synthesis of diethynyl-linked anthracene polymers

Articolo

Stimuli-responsive NLO properties of tetrathiafulvalene-fused donor-acceptor chromophores

Articolo

Structural analyses of blended Nafion/PVDF electrospun nanofibers

Articolo

Structural and electronic properties of organo-halide lead perovskites: A combined IR-spectroscopy and ab initio molecular dynamics investigation

Articolo

Structural and electronic properties of organohalide hybrid perovskites from ab initio molecular dynamics

Articolo

Structural and morphological modifications of thermally reduced cerium oxide ultrathin epitaxial films on Pt(111)

Articolo

Structural features of selected protic ionic liquids based on a super-strong base

Articolo

Structural organization and phase behaviour of 1-butyl-3-methylimidazolium hexafluorophosphate: an high pressure Raman spectroscopy study

Articolo

Structural, dynamic and photophysical properties of a fluorescent dye incorporated in an amorphous hydrophobic polymer bundle

Articolo

Structural, electronic and ferroelectric properties of croconic acid crystal: A DFT study

Articolo

Structural, electronic and ferroelectric properties of croconic acid crystal: a DFT study

Articolo

Structure and Spatial Distribution of the Spin-Labelled Lipopeptide Trichogin GA IV in a Phospholipid Membrane Studied by Pulsed Electron Electron Double Resonance (PELDOR).

Articolo

Structure and dynamics of gold nanoparticles decorated with chitosan-gentamicin conjugates: ReaxFF molecular dynamics simulations to disclose drug delivery

Articolo

Structure and magnetism of electrospun porous high-entropy (Cr1/5Mn1/5Fe1/5Co1/5Ni1/5)(3)O-4, (Cr1/5Mn1/5Fe1/5Co1/5Zn1/5)(3)O-4 and (Cr1/5Mn1/5Fe1/5Ni1/5Zn1/5)(3)O-4 spinel oxide nanofibers

Articolo

Structure and properties of licochalcone A- human serum albumin complexes in solution: a spectroscopic, photophysical and computational approach to understand drug- protein interaction

Articolo

Structure and stability of bis(dimethylamino)squaraine and its hydrates: A study using XRD, IR spectroscopy, and thermodynamic measurements

Articolo

Structure dipole moment and large amplitude motions of 1-benzofuran

Articolo

Structures and Energetics of 98-atom Pd-Pt Nanoalloys: Potential Stability of the Leary Tetrahedron for Bimetallic Nanoparticles

Articolo

Structures and excited state properties of 2-and 3-hydroxybiphenyl complexed with cyclodextrins

Articolo

Study of structures and thermodynamics of CuNi nanoalloys using a new DFT-fitted atomistic potential

Articolo

Study of the ST2 model of water close to the liquid-liquid critical point

Articolo

Superparamagnetic behaviour of gamma-Fe2O3 nanoparticles dispersed in a silica matrix

Articolo

Superparamagnetic blocking and superspin-glass freezing in ultra small delta-(Fe0.67Mn0.33)OOH particles

Articolo

Supramolecular assembly of a thermoresponsive steroidal surfactant with an oppositely charged thermoresponsive block copolymer

Articolo

Surface chemistry effects on work function, ionization potential and electronic affinity of Si(100), Ge(100) surfaces and SiGe heterostructures

Articolo

Surface models and reaction barrier in Eley-Rideal formation of H-2 on graphitic surfaces

Articolo

Surface structure of Pd(111) with less than half a monolayer of Zn

Articolo

Switching of emissive and NLO properties in push-pull chromophores with crescent PPV-like structures

Articolo

Synthesis and microstructure of manganese ferrite colloidal nanocrystals

Articolo

Synthesis and studies of water-soluble Prussian Blue-type nanoparticles into chitosan beads

Articolo

Synthesis and thermodynamics of Ag-Cu nanoparticles

Articolo

Synthesis of corrugated C-based nanostructures by Br-corannulene oligomerization

Articolo

Tailoring the physical properties of the mixtures of ionic liquids: A microscopic point of view

Articolo

Tailoring the structure and thermoelectric properties of BaTiO3 via Eu2+ substitution

Articolo

Temperature and pressure effects on GFP mutants: Explaining spectral changes by molecular dynamics simulations and TD-DFT calculations

Articolo

Tetraphenylporphyrin electronic properties: a combined theoretical and experimental study of thin films deposited by SuMBD

Articolo

The CO-Ne van der Waals complex: ab initio intermolecular potential energy, interaction induced electric dipole moment and polarizability surfaces, and second virial coefficients

Articolo

The Eu1-xBa2-xCu3Oy system: oxygen content, phase transitions, point defect equilibria, and charge carriers

Articolo

The Grounds for the Activity of TPAP in Oxidation Catalysis in Supercritical Carbon Dioxide when Confined in Hybrid Fluorinated Silica Matrices

Articolo

The H + HeH+ -> He + H-2(+) reaction from the ultra-cold regime to the three-body breakup: exact quantum mechanical integral cross sections and rate constants

Articolo

The band structure and optical absorption of hematite (alpha-Fe2O3): a first-principles GW-BSE study

Articolo

The binding mechanisms of intrinsically disordered proteins

Articolo

The carbon and oxygen K-edge NEXAFS spectra of CO+

Articolo

The catalytic effect of water on the keto enol tautomerism. Pyruvate and acetylacetone: a computational challenge

Articolo

The columbite-type Fe1-xMnxNb2O6 solid solution: structural characterization and magnetic behavior

Articolo

The dynamic crossover in water does not require bulk water

Articolo

The effect of Gd on trityl-based dynamic nuclear polarisation in solids

Articolo

The effect of TiO2 surface on the electron injection efficiency in PbS quantum dot solar cells: A first-principles study

Articolo

The effect of donor content on the efficiency of P3HT:PCBM bilayers: optical and photocurrent spectral data analyses

Articolo

The effect of fluorine substitution on chiral recognition: interplay of CH...pi p, OH...pi p and CH... pi interactions in gas- phase complexes of 1-aryl-1-ethanol with butan-2-ol

Articolo

The effect of protein composition on hydration dynamics

Articolo

The effect of selective contact electrodes on the interfacial charge recombination kinetics and device efficiency of organic polymer solar cells

Articolo

The electron transfer rate of large TPA based compounds: a joint theoretical and electrochemical approach

Articolo

The electronic properties of three popular high spin complexes [TM(acac)(3), TM = Cr, Mn, and Fe] revisited: an experimental and theoretical study

Articolo

The electronic structure of Ag1-xSn1+xSe2 (x=0.0, 0.1, 0.2, 0.25 and 1.0)

Articolo

The electronic structure of iridium oxide electrodes active in water splitting

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The excited electronic states of adenine-guanine stacked dimers in aqueous solution: a PCM/TD-DFT study

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The excited states of adenine-guanine stacked dimers in aqueous solution: a PCM/TD-DFT study

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The excited states of pi-stacked 9-methyl adenine oligomers: a TD-DFT study in aqueous solution

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The flux dynamics behavior of the two competing high temperature superconducting phases in underdoped LaCuO4.06

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The fourth virial coefficient of a nonadditive hard-disc mixture

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The free jet microwave spectrum of 2-phenylethylamine-water

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The heat capacity relaxation and the enthalpy decrease in mass and diffusion-controlled polymerization reaction kinetics

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The heat capacity relaxation and the enthalpy decrease in mass and diffusion-controlled polymerization reaction kinetics

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The influence of composition and porosity on the magnetic properties of FeCo-SiO2 nanocomposite aerogels

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The initiation mechanisms for surface hydrosilylation with 1-alkenes

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The interactions of methyl tert-butyl ether on high silica zeolites: a combined experimental and computational study

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The interactions of nitrogen dioxide with graphene-stabilized Rh clusters: a DFT study

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The intermolecular potential in NO-N-2 and (NO-N-2)(+) systems: implications for the neutralization of ionic molecular aggregates

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The interplay between single particle anisotropy and interparticle interactions in ensembles of magnetic nanoparticles

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The key to the yellow-to-cyan tuning in the green fluorescent protein family is polarisation

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The kinetics of folding of frataxin

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The magnetization orientation of Fe ultrathin layers in contact with graphene

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The mechanism and energetics of a ligand-controlled hydrophobic gate in a mammalian two pore channel

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The molecular structure of the surface of water-ethanol mixtures

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The polarizability in solution of tetra-phenyl-porphyrin derivatives in their excited electronic states: A PCM/TD-DFT study

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The puzzling behavior of water at very low temperature

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The role of intramolecular charge transfer and symmetry breaking in the photophysics of pyrrolo[3,2-: B] pyrrole-dione

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The role of the cosurfactant in the CTAB/water/n-pentanol/n-hexane system: Pentanol effect on the phase equilibria and mesophase structure

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The role of the environment in the ion induced fragmentation of uracil

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The role of the local chemical environment of Ag on the resistive switching mechanism of conductive bridging random access memories

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The role of the multiconfigurational character of nitronyl-nitroxide in the singlet-triplet energy gap of its diradicals

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The role of water in the degradation process of paper using 1H HR-MAS NMR spectroscopy

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The soft X-ray absorption spectrum of the allyl free radical

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The structure of ethylbenzene as a solute in liquid crystalline solvents

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The study of the electronic structure of some N-heterocyclic carbenes (NHCs) by variable energy photoelectron spectroscopy

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The valence electronic structure and conformational flexibility of epichlorohydrin

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Theoretical Multilevel Approach for studying the Photophysical Properties of Organic Dyes in solution

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Theoretical Study of the Conformational and Optical Properties of a Fluorescent Sensor Grafted on Apolar Polymer Structures

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Theoretical insights on acceptor-donor dyads for organic photovoltaics

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Theoretical investigation of the broad one-photon absorption line-shape of a flexible symmetric carbazole derivative

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Theoretical investigation of the coupling between hydrogen atoms transfer and stacking interaction in guanine-cytosine dimers

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Theoretical investigation of the hydrogen atoms transfer in the adenine-thymine base pair and its coupling with the electronic rearrangement. Concerted vs stepwise mechanism

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Theoretical modeling of the L-2,L-3-edge X-ray absorption spectra of Mn(acac)(2) and Co(acac)(2) complexes

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Theoretical study of sulfur L-edge XANES of thiol protected gold nanoparticles

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Theoretical study on oligothiophene N-succinimidyl esters: size and push-pull effects

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Theoretical study on oligothiophene N-succinimidyl esters: size and push-pull effects

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Thermal behaviour and electrochemical properties of bis(trifluoromethanesulfonyl)amide and dodecatungstosilicate viologen dimers

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Thermal evolution of the submonolayer near-surface alloy of ZnPd on Pd(111)

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Thermal hysteresis of Morin transition in hematite particles

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Thermal stability and internal dynamics of lysozyme as affected by hydration

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Thermal, electrochemical and structural properties of stabilized LiNiyCo1-y-zMzO2 lithium-ion cathode material prepared by a chemical route

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Thermodynamic and spectroscopic properties of oxygen on silver under an oxygen atmosphere

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Time dependent density functional investigation of the near-edge absorption spectra of V2O5

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Time-dependent quantum simulation of coronene photoemission spectra

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Time-resolved formation of excited atomic and molecular states in XUV-induced nanoplasmas in ammonia clusters

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Time-resolved observation of transient precursor state of CO on Ru(0001) using carbon K-edge spectroscopy

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Toward the design of alkynylimidazole fluorophores: computational and experimental characterization of spectroscopic features in solution and in poly(methyl methacrylate)

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Towards optimal seeding for the synthesis of ordered nanoparticle arrays on alumina/Ni3Al(111)

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Tracking thermally-activated transformations in a nanostructured metal/oxide/metal system

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Transient infrared spectroscopy: a new approach to investigate valence tautomerism

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Transport properties of armchair graphene nanoribbon junctions between graphene electrodes

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Tunable pH-dependent oxygen evolution activity of strontium cobaltite thin films for electrochemical water splitting

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Tuning the thermal conductivity of methylammonium lead halide by the molecular substructure

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Two-photon absorption of Zn(II) octupolar molecules

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UV-induced long-lived decays in solvated pyrimidine nucleosides resolved at the MS-CASPT2/MM level

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Ubiquitous deprotonation of terephthalic acid in the self-assembled phases on Cu(100)

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Ultrafast charge dynamics in glycine induced by attosecond pulses

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Ultrafast dynamics in the DNA building blocks thymidine and thymine initiated by ionizing radiation

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Ultrafast electron injection into photo-excited organic molecules

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Ultrafast resonance energy transfer in the umbelliferone-alizarin bichromophore

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Ultrafast spectroscopy of linear carbon chains: The case of dinaphthylpolyynes

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Ultrafast spectroscopy on water-processable PCBM: rod-coil block copolymer nanoparticles

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Unraveling the molecular mechanisms of color expression in anthocyanins

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Unravelling single metalloprotein electron transfer by scanning probe techniques

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Unravelling single metalloprotein electron transfer by scanning probe techniques

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VUV Photon induced fluorescence study of SF5CF3

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Valence electronic properties of porphyrin derivatives

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Valence electronic structure of epichlorohydrin: experiment and theory

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Vaporization of the prototypical ionic liquid BMImNTf(2) under equilibrium conditions: a multitechnique study

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Very high resolution near-field chemical imaging using an infrared free electron laser

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Vibrational analysis as a powerful tool in structure elucidation of polyarsenicals: a DFT-based investigation of arsenicin A.

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Vibrational branching ratios in the photoelectron spectra of N-2 and CO: interference and diffraction effects

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Vibrationally resolved circular dichroism spectra of a molecule with isotopically engendered chirality

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Vibrationally resolved valence and core photoionization and photoexcitation spectra of an electron-deficient trivalent boron compound: the case of catecholborane

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Vinblastine perturbation of tubulin protofilament structure: a computational insight

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Viologen-based ionic liquid crystals: Induction of a smectic A phase by dimerisation

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WATER ACTIVATION BY SO2+ IONS: AN EFFECTIVE SOURCE OF OH RADICALS

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Water adsorption on the stoichiometric and reduced CeO2(111) surface:A first-principles investigation

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Water and polymer dynamics in a model polysaccharide hydrogel: the role of hydrophobic/hydrophilic balance

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Water hydrogen bond analysis on hydrophilic and hydrophobic biomolecule sites

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Water structure as a function of temperature from X-ray scattering experiments and ab initio molecular dynamic

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Water-biomolecule clusters studied by photoemission spectroscopy and multilevel atomistic simulations: hydration or solvation?

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Wavelength dispersion of the local field intensity in silver-gold nanocages.

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Weak forces at work in dye-loaded zeolite materials: spectroscopic investigation on cation-sulfur interactions

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XANES study of vanadium and nitrogen dopants in photocatalytic TiO 2 thin films

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XAS characterization and CO oxidation on delta-allumina supported La, Mn, Co and Fe oxides

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XAS of tetrakis(phenyl)- and tetrakis(pentafluorophenyl)-porphyrin: An experimental and theoretical study

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XUV/X-ray light and fast ions for ultrafast chemistry

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[60]Fullerene-porphyrin [n]pseudorotaxanes: self-assembly, photophysics and third-order NLO response

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beta-Bi2O3 reduction by laser irradiation in a liquid environment

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mu-XANES mapping of buried interfaces: pushing microbeam techniques to the nanoscale

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pi-Extended diketopyrrolopyrrole-porphyrin arrays: one- and two-photon photophysical investigations and theoretical studies

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