CHEMICAL PHYSICS LETTERS

Rivista

Codice:

E035163

ISSN:

0009-2614

Dati Generali

Pubblicazioni (432)

2-PHOTON IONIZATION CALCULATIONS - RESULTS FOR H2O

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2D vs. 3D titanium dioxide: Role of dispersion interactions

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3H NMR of the tritiated isotopologues of methine in nematic liquid-crystal solvents

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A Circular Dichroism and Structural Study of the Inclusion Complex Artemisinin-beta-cyclodextrin

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A DFT investigation of base-catalyzed ?-elimination reactions in water solution for systems activated by the pyridine ring: Theory vs. experiment

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A DFT investigation of base-catalyzed beta-elimination reactions in water solution for systems activated by the pyridine ring: Theory vs. experiment

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A DFT-D2 study of formic acid adsorption at smectite edges based on pyrophyllite models

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A Green's function for the density

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A Monte Carlo model for the non-equilibrium coherent kinetics of ensembles of two level systems

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A Random Phase Approximation study of the absorption spectrum of Na8

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A State-Specific PCM-DFT method to include dynamic solvent effects in the calculation of ionization energies: Application to DNA bases

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A TDDFT Study of the Ruthenium(II) Polyazaaromatic Complex [Ru(dppz)(phen)2]2+ in solution

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A coarse grained model for the dynamics of flap opening in HIV-1 protease

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A comparative study of CO and NO chemisorption on Cu2O(111) and Ag2O(111) non-polar surfaces

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A comparative study of the NH3 chemisorption on ZnO(1010) and Cu2O(111) non-polar surfaces

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A critical analysis of the structure and vibrational frequencies of F2NO+ and Cl2NO+ from accurate quantum chemical computations

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A crossed-beam study of the reaction C(D-1)+H-2(X-1 Sigma(+),upsilon v=0)-> CH(X-2 Pi,v')+H(S-2)

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A discrete/continuum QM/MM/MD study of the triplet state of acetone in aqueous solution

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A dynamical density functional study of CO migration in the Reppe carbonylation

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A fluctuating environment as a source of periodic modulation

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A modellistic view of the kinetics of metabolic processes: differences in the glucose and xylose degradation pathway

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A molecular dynamics study on the conformational stability of PrP 180-193 helix II prion fragment

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A new approach for the study of cationic lipid-DNA complexes by energy dispersive X-ray diffraction

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A new monomeric interpretation of intrinsic optical bistability observed in Yb3+ - doped bromide materials.

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A novel parametrization scheme for classical and quantum mechanical simulations of large, floppy molecular systems

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A plane wave implementation of the polarizable continuum model

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A preliminary investigation on reinforced double layer Nafion membranes for high temperature PEFCs application

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A rotational study of the molecular complex tert-butanol···NH3

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A spectroscopic study of the optical properties of a nitrobenzoxadiazole derivative in solution: The role of specific interactions

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A structural and kinetic study by energy dispersion X-ray diffraction: Interaction between 1,4-dihydropyridines and biological membranes

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A study of coupled logistic maps and their usefulness for modelling physico-chemical processes

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A theoretical investigation of sulphur K-shell X-ray absorption of cysteine

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A theoretical study of a light-powered artificial molecular motor in dichloromethane solution under equilibrium conditions

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AB-INITIO RO-VIBRATIONAL LEVELS OF H-3(+) BEYOND THE BORN-OPPENHEIMER APPROXIMATION

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ABSORPTION TAIL PHOTOCONDUCTIVITY IN SOLID FILMS OF C-60

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AN IMPROVED OPTICAL-POTENTIAL FOR MANY-ELECTRON GREENS-FUNCTION CALCULATIONS - LIH AND H2O

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Ab initio predictions of optically allowed transitions in Na20. Nature of excitations and influence of geometry

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Ab initio study on the photoisomers of a nitro-substituted spiropyran

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Absolute luminescence efficiency and photonic band-gap effect of conjugated polymers with top-deposited distributed Bragg reflectors

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Absolute pka determination for carboxylic acids using Density Functional Theory and the Polarizable Continuum Model

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Accurate and feasible computations of structural and magnetic properties of large free radicals: the PBE0/N07D model

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Accurate bond valence parameters for M-O bonds (M=C,N,La,Mo,V)

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Accurate non-covalent interaction energies via an efficient MP2 scaling procedure

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Acid-base chemistry of luteolin and its methyl-ether derivatives: A DFT and ab initio investigation

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Adamo, C. and F. Lelj, Equilibrium solvent effect in the framework of density functional theory. Application to the study of the thermodynamics of some organic and inorganic tautomeric equilibria Adamowicz, L., see Z. Slanina

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Ageing of solid-state protein films: Behavior of azurin at ambient conditions

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Aggregation and interactions of C60 and C70 fullerenes in neat N-Methylpyrrolidinone and in N-Methylpyrrolidinone/toluene mixtures

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Alignment of ethylene molecules in supersonic seeded expansions probed by infrared polarized laser absorption and by molecular beam scattering

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An NMR and molecular dynamics investigation of the avian prion hexarepeat conformational features in solution

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An Oligopeptide Doubly-Labelled With an Azulene Chromophore and a TEMPO Radical. Azulene Triplet Generation by Enhanced ISC from S2.

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An ab Initio Investigation of the He-H2O Complex

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An ab initio method for computing multi-atom resonant photoemission

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An ab initio method for computing multi-atom resonant photoemission

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An accurate DV X-alpha investigation of the electronic structure of bis (2,4-pentanedionato) palladium(II)

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An indirect approach to the determination of the nuclear quadrupole moment by 4-component relativistic DFT in molecular calculations

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An indirect approach to the determination of the nuclear quadrupole moment by four-component relativistic DFT in molecular calculations

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An integrated approach for the interpretation of emission fluorescence of DMABN-Crown derivatives in polar environments

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An internal order approach to the investigation of intramolecular rotations in liquid crystals by NMR: 3-Phenyl-thiophene in PCH and phase IV

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Analysis of valence orbitals in the 'core' regions

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Angular correlations and statistical entropy of hard spherocylinders: the isotropic-nematic transition

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Approximate description of Stokes shift in ICT fluorescence emission.

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Assignment of the L2,3VV normal Auger decay spectrum of Cl2 by ab initio calculations

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Autoionisation of superexcited states to the N2+ B state in N2

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Broadening of vibrational levels in X-ray absorption spectroscopy of molecular nitrogen in compound semiconductors

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CO2 entrapment in natural ultramarine blue

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Calculation of refractive indices and local electric field tensors in alpha-sexithiophene crystal

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Carbonyl group generation on single-wall carbon nanotubes with nitric acid: A theoretical description

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Carrier-envelope-phase dependence of asymmetric CD bond breaking in C 2D2 in an intense few-cycle laser field

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Catalysis in real time using X-ray lasers

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Chemical Physics letters

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Chemical composition of GaAs oxides grown by local anodic oxidation: a spatially resolved Auger study

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Classical transport collision integrals for a Lennard-Jones like phenomenological model potential

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Co-solute control of the selfassembly of a biopolymeric supramolecular structure

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Collective and molecular motions of fluorinated liquid crystals by means of F-19 Fast Field-Cycling NMR relaxometry

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Collision-induced Raman scattering of hydrogen at various temperatures

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Comment on: "Valence ionization of l-proline amino acid: Experimental and theoretical study" by F. Fathi, H. Farrokhpour, Chem. Phys. Lett. 565 (2013) 102

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Competition Between Transport Phenomena in a reaction-diffusion-convection System

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Completely polarized photoluminescence emission from a microcavity containing an aligned conjugated polymer

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Complexes of NgHNg+ (Ng = He, Ne, Ar) with He: theoretical insights into structure, stability, and bonding character

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Complexes of the noble-gas atoms with borazine: Theoretical insights into structure, stability, and bonding character

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Complexes of the noble-gas atoms with unsaturated ions: A theoretical investigation on the exemplary (H2C = NH2 +)Ar

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Comprehensive survey of VUV induced dissociative photoionization of aniline: Role of H migration assisted isomerization

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Computational characterization of the HOMO-2 photoemission intensity oscillations in C-60

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Conformation and internal motions of dimethyl sulfate: A microwave spectroscopy study

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Conformational analysis and optical characterization of oligothiophene inclusion compounds

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Correlated solvent-induced forces on a protein at single residue resolution: relation to conformation, stability, dynamics and function

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Coupled logistic maps in physico-chemical processes: coexisting attractors and their implications

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Critical analysis of the spin-rotation constants of CF2 and CCl2: a theoretical investigation

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Cu-I-Y and Cu-II-Y zeolites: A XANES, EXAFS and visible-NIR study

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Cyclodextrins enable indirect ultrasensitive Raman detection of polychlorinated biphenyls captured by plasmonic bubbles

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DENSITY-FUNCTIONAL STUDY OF H-2 DESORPTION FROM MONOHYDRIDE AND DIHYDRIDE SI(100) SURFACES

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DIRECT, ATOMIC ORBITAL, STATIC EXCHANGE CALCULATIONS OF PHOTOABSORPTION SPECTRA OF LARGE MOLECULES AND CLUSTERS

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DISCRETE-CONTINUUM INTERACTION FOR THE CORE-HOLE STATE OF WATER

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DSMC modelling of vibrational and chemical kinetics for a reacting gas mixture

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Deactivation dynamics of vibrationally excited nitrogen molecules by nitrogen atoms. Effects on non-equilibrium vibrational distribution and dissociation rates of nitrogen under electrical discharges

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Dense gas effects in the Rayleigh-Brillouin scattering spectra of SF6

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Density functional calculations on hydrocarbon isodesmic reactions

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Density-functional calculations of NMR shielding constants using the localized Hartree-Fock method

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Detection and identification of TNT, 2,4-DNT and 2,6-DNT by near-infrared cavity ringdown spectroscopy

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Detection and identification of TNT, 2,4-DNT and 2,6-DNT by near-infrared cavity ringdown spectroscopy.

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Detection of magnetic environments in porous media by low-field 2D NMR relaxometry

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Determination of the 51V and 93Nb quadrupole coupling tensors in two eight-coordinated complexes

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Dipolar field effects described by boson operators techniques: The case of intermolecular multiple-quantum coherences in liquids

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Dipole moment of the water molecule in the condensed phase: a periodic Hartree-Fock estimate

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Direct observation of the effects of small-amplitude motions on 13C nuclear shielding tensors by means of low-temperature 2D MAS NMR spectroscopy

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Direct simulation of non-equilibrium kinetics under shock conditions in nitrogen

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Direct vs. indirect injection mechanisms in perylene dye-sensitized solar cells: A DFT/TDDFT investigation

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Discrete-continuum interaction for the core-hole state of water

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Discriminating bulk, surface and interface aging effects in polymer-based active materials for efficient photovoltaic devices

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Disentangling the complex line profiles in the Cl 2p photoelectron spectra of Cl-2

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Dispersion energy effects on oxygen interaction with cesiated molybdenum surfaces

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Dissociative electron impact ionization of methyl tert-buthyl ether: total ionization cross section and kinetic energy distributions

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Double photoionization of N2O molecules in the 28-40 eV energy range

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Dynamic migration of organometallic groups in free radical adducts of benzil

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Dynamical suppression of atomic peaks in resonant dissociative photoemission

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Dynamical suppression of atomic peaks in resonant dissociative photoemission

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Dynamics of higher photoexcited states in m-LPPP probed with sub-20 fs time resolution

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Dynamics of the Cl+D-2 reaction: a comparison of crossed molecular beam experiments with quasi-classical trajectory calculations on a new ab initio potential energy surface

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ESR studies of free radicals derived from hydroxyquinones. Naphthazarin revisited: twentyfive years of alternating linewidth effect

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Effect of temperature in a closed unstirred Belousov-Zhabotinsky system

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Effect of the increase of molecular complexity on statistical properties of vibrational spectra

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Effect of translational kinetics on chemical rates in a Direct Simulation Monte Carlo model gas phase detonation

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Effect of translational kinetics on chemical rates in a direct simulation Monte Carlo model gas phase detonation

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Effectiveness of Co intercalation between Graphene and Ir(1 1 1)

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Electric field and charge induced quenching of luminescence in electroluminescent emitters based on lanthanide complexes

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Electric field effect on luminescence, and photoconduction in electron donor-electron acceptor organic solid films

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Electro-photoluminescence in organics

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Electroabsorption study of excited states in tris 8-hydroxyquinoline aluminum complex

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Electron Impact Ionization Cross Sections of Vibrationnally and Electronically Oxygen Molecules

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Electron energy distribution functions in non-equilibrium H2 discharges. The role of superelastic collisions from electronically excited states

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Electron tunnelling through azurin is mediated by the active site Cu ion

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Electronic properties and stability of graphene nanoribbons: An interpretation based on Clar sextet theory

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Electronic structure of SrTi1-xMxO3-? (M = Co, Ni, Cu) perovskite-type doped-titanate crystals by DFT and DFT + U calculations

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Electronic structure of spin-singlet and spin-triplet atomic carbon upon interaction with helium. A theoretical investigation

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Electronically excited states and transport properties of thermal plasmas: the viscosity

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Energetic condition for carbyne formation

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Energetics of monohydrated chiral R(+)-1-phenyl-1-propanol: Supersonic beam experiments and density functional calculations

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Energetics of monohydrated chiral R(+)-1-phenyl-1-propanol: supersonic beam experiments and density functional calculations

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Energy Transfer in Nanostructured Oligothiophene Inclusion Compounds

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Evaluating the magnetic anisotropy in molecular rare earth compounds. Gadolinium derivatives with semiquinone radical and diamagnetic analogues

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Even parity states in small band gap p-conjugated polymers: polydithienothiophenes

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Evidence for elettric field dependent dissociation of exciplexes in electron donor-acceptor organic solid film

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Evidence of photoinduced charge transfer in C-60/GaAs(100) bilayers by pump-probe measurements

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Evidences of Long Lived Cages in Functionalized Polymers:Effects on Chromophore Dynamic and Spectroscopic Properties

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Excitation energies of terthiophene and its dioxide derivative: a first-principles study

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Excited state intramolecular proton transfer in free base hemiporphyrazine

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Exciton dynamics in an aromatic diamine at the interface with 8-hydroxyquinoline aluminum

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Experimental Study of the Second-Order Non-Linear Optical Properties of Tetrathia-[7]-Helicene

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Experimental and QM/MM investigation of the hydrated silica surface reactivity

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Experimental and theoretical study of resonant Auger decay of core-excited NO2

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Experimental and theoretical study of resonant Auger decay of core-excited NO2

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Far Infrared Phonons of Solid Iodine under Pressure

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Fast Fluctuations in protein powders: The role of hydration

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Fluorescence resonance energy transfer induced by conjugation of metalloproteins to nanoparticles

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Fluorine K-shell photoelectron angular distribution from CF4 molecules in the molecular frame

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Free jet absorption millimeter wave spectrum of 2,4'-dipyridyl

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Free jet absorption millimeter wave spectrum of purine

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Freezing of silver nanodroplets

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From LAr to L-ArBeO (L = He, Ne, Ar, HF): Switching on a-hole effects in non-covalent interactions

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Frozen Density Embedding Calculations with the Orbital-Dependent Localized Hartree-Fock Kohn-Sham Potential

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Frozen Solution Proton ENDOR Spectroscopy of Solvated Mo(V) Oxochloro Complexes

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Gas-phase ion chemistry of BF3/CH4 mixtures: Activation of methane by BF2+ ions

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Gas-surface scattering models for Particle Fluid Dynamics: a comparison between analytical approximate models and Molecular Dynamics calculations

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Generative grammars for branched molecular structures

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Graphene growth on Ni (111) by CO exposure at near ambient pressure

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Ground state proton dynamics in stable phases of water

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Growth of zinc hollow nanofibers and nanotubes by thermal evaporation-condensation-deposition route

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Guest species trapped inside carbon nanotubes

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HF-EPR to monitor electron transfer in mixed valence dioxolene metal complexes

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HIGH-RESOLUTION FOURIER-TRANSFORM SPECTROSCOPY OF THE NU(1) FUNDAMENTAL-BAND OF NITROSYL BROMIDE

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HYDRATION OF THE HYDRONIUM ION - ABINITIO CALCULATIONS AND MONTE-CARLO SIMULATION

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Halogen bonding in the framework of classical force fields: The case of chlorine

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Heterodiffusion of Ag adatoms on imperfect Au(110) surfaces

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High pressure small-angle neutron scattering study of the aggregation state of beta-lactoglobulin in water and in water/ethylene-glycol solutions

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High resolution FTIR spectra and analysis of the nu(11) fundamental band of (C6H6)-C-13

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High resolution NEXAFS spectroscopy study of gas-phase phenylacetylene: experiment and theory

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High-resolution study of resonant decay following the O 1s->pi* excitation(s) in CO2: evidence for an overlapping Rydberg transition

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High-sensitivity detection of the rotation spectrum of HCl in the v=1 state by tunable FIR spectroscopy

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Highly efficient exciplex phosphorescence from organic light-emitting diodes

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Hybrid C-nanotubes/Si 3D nanostructures by one-step growth in a dual-plasma reactor

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Hydrogen atom recombination on graphite at 10K via the Eley-Rideal mechanism

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Hydrogen diffusion in crystalline SiO2

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Hyperfine coupling constants of dimethyl nitroxide in aqueous solution: Car-Parrinello molecular dynamics and discrete-continuum approaches

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Hyperpolarising 13C for NMR studies using laser-polarised 129Xe: SPINOE vs thermal mixing

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IS THE CORE PHOTOELECTRON BAND OF NEON ASYMMETRIC OR NOT

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Identification of metal s states in Sn-doped anatase by polarisation dependent hard X-ray photoelectron spectroscopy

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Implementation and validation of DFT-D for molecular vibrations and dynamics: the benzene dimer as a case study

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Improved structural/morphological durability for organic solar cells based on poly(3-hexylthiophene) fibers photoactive layers

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Improvement in hydrogen bond description using van der Waals-corrected DFT: The case of small water clusters

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In-catalyzed growth of high-purity indium oxide nanowires

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Induction effects on IR-predissociation spectra of (SF6)2, (SiF4)2 and (SiH4)2

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Influence of the size of the counter-ion on the conformational stability of the alkali metal complexes of 2,2'-dithienyl ketyl

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Infrared dissociation of SiF4 and CF3Br clusters in amolecular beam experiment

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Infrared predissociation of SiF4 and CF3Br clusters in a molecular-beam experiment

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Interacting electrons in the solid state: the role of orbital relaxation

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Interaction components in the hydrogen halide dications

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Interatomic potentials of group IIB atoms (ground state)

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Interference effects in molecular system with curve crossing

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Interstitial O-3 in silica: a molecular cluster density functional study

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Intra-chain exciton generation by charge recombination in substituted polyacetylenes

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Intramolecular reorganization energies and Franck-Condon integrals for et from pheophytin to quinone in bacterial photosynthetic reaction centers

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Ion kinetic energy distributions and cross sections for the electron impact ionization of ethyl tert-butyl ether

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Ionization of excited nitrogen molecules by electron impact

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Jump diffusion in the strong-collision model on a two-dimensional triangular lattice

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Keesom coefficients in gases

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Kinetics of the interaction of myelin basic protein with phospholipid layers

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Laser multiphoton mass spectroscopy of zinc dialkyls

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Laser-induced dissociation of polychlorinated biphenyls in the liquid phase

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Ligand-free gold atom clusters adsorbed on graphene nano sheets generated by oxidative laser fragmentation in water

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Light Sustained Cooperative Mechanisms Observed with Liquid Junctions of Chalcopyrite Semiconductors

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Linestrength of oxygen's atmospheric transitions from absorption data. I . The A, B, and y bands

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Linestrength of oxygen's atmospheric transitions from absorption data. II.The 1.27- microm transition

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Local structural heterogeneities in liquid water under pressure

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Looking for structural phase transitions in the colossal magnetoresistive thiospinel FeCr2S4, by a multi-temperature single-crystal X-ray diffraction study

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Luminescence properties of Eu3+, Tb3+, and Gd3+ complexes of the hexadentate N-donor podand tris-[3-(2-pyridyl)pyrazol-1yl]hydroborate

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Magnetic field effects on emission and current in Alq3-based electroluminescent diodes

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Mechanisms for the growth of polycyclic aromatic hydrovarbon (PAH) cations

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Microgel regions in dilute agarose solutions: the notion of non-gelling concentration and the role of spinodal demixing

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Microsolvation of the Zn(II) ion in aqueous solution: an hybrid QM/MM MD approach using non-periodic boundary conditions

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Microwave detection, structures and dipole moments of SiF3CN and SiF3NC

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Modeling enzymatic processes: A molecular simulation analysis of the origins of regioselectivity

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Modelling the effect of osmolytes on peptide mechanical unfolding

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Molecular dynamics of C-peptide of ribonuclease A studied by replica-exchange Monte Carlo method and diffusion theory

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Molecular dynamics simulations of ferroelectricity in di-isopropyl-ammonium halide molecular crystals

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Molecular modeling of the inhibition of protein-protein interactions with small molecules: The IL2-IL2R alpha case

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Molecular rotation and conformational transitions studied by H-2 NMR in a smectogen

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Monte Carlo Simulation of Lignt Scattering Spectra in Atomic Gases

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Morphology and optical properties of MgO thin films on Mo(001)

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Morphology and optical properties of thin MgO films on Mo(001)

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Morphology of 1-alkyl-3-methylimidazolium hexafluorophosphate room temperature ionic liquids

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Multi-frequency high-field EPR study of (H+)(e-) pairs localized at the surface of polycrystalline MgO

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Multicomponent emission from organic light emitting diodes based on polymer dispersion of an aromatic diamine and an oxidiazole derivative

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Multiphoton dissociation of zinc dialkyls probed by resonance-enhanced multiphoton ionization

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Multiple-photon excitation spectra of SiH4 measured in the 10 ?m range by a continuously tunable CO2 laser

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Multiple-photon excitation spectra of SiH4 measured in the 10 micron range by continuously tunable CO2 laser

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NATURE OF THE LOWEST ENERGY EXCITED-STATE OF A BIS-PHENANTHROLINE [2]-CATENAND AND ITS CU(I), AG(I) AND CO(II) COMPLEXES

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NH3(V2) inversion doubling and two-mode interaction of PH3(V 4,V2) in V-V energy transfer with PH2(X2B1;v"2=1)

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New bonding mode of CO on stepped MgO surfaces from density functional cluster model calculations

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Non-equilibrium vibrational distributions and transport coefficients of N-2(v)-N mixtures

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Noncovalent interactions in catechol/ammonium-rich adhesive motifs: Reassessing the role of cation-pi complexes?

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Novel double resonance pulse sequence for low sensitivity nuclei selection

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Novel insight into the alignment and structural ordering of supported ZnO nanorods

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Nucleophilic and electrophilic radical attack on maleic and fumaric acids in aqueous solution

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ON THE CONSTANT RESONANCE WIDTH APPROXIMATION FOR CORE ELECTRON IONIZATION

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OODR-LIF direct measurement of N2(C3Pu, v=0..4) electronic quenching and vibrational relaxation rate coefficients by N2 collision

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Observation of excited states of H-2(+) by threshold photoelectron spectroscopy

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On N2(C3Piu, v=0)state lifetime and collisional deactivation rate by N2

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On the constant resonance width approximation for core electron ionization

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On the dynamics of the O(1D) + CF3Br reaction

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On the electronic structure analysis for one redox-active molecule

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On the evaluation of matrix elements between slater determinants orthogonal among themselves

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On the evaluation of two-centre molecular integrals over an STO basis

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On the formation of HRP compound I At high pH: new insight from ab initio molecular dynamics

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On the interpretation of the NEXAFS spectrum of molecular oxygen

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On the kinetics and mechanism of the oxidation of I- by ·OH/O·- in alkaline aqueous solution.

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On the presence of Non-Nuclear Attractors in the Charge Distributions of Li and Na clusters

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On the relaxation of electron energy distribution function in LIBS plasmas

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On the solvation of (quasi-)degenerate solutes: a continuum analysis based on perturbation-response theory

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On the usefulness of crown ethers in freezing out the intramolecular cation migration in radical ion pairs

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Optical Properties od Novel Er-Containing co-polymers with Emission at 1530 nm

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Optical properties of anthocyanins in the gas phase

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Optical spectroscopy diagnostics and thin film deposition of laser ablated rare earth-Ni2B2C plasma plumes

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Optical-optical double resonance LIF measurement of N-2(C-3 Pi(u), v=2) deactivation rate constant by N-2 collisions

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Optical-optical double resonance LIF measurements of N2(C3Pu, v=2) deactivation rate constant by N2 collision

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Optically switchable behaviour of a dioxolene adduct of a cobalt-macrocycle complex

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Orbitals from a self-interaction free Kohn-Sham potential as a single electron basis for ab initio methods

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Order-disorder phase boundary between ice VII and VIII obtained by first principles

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Ordinary and rotatory intensities for X-ray absorption at the C-1s edge of organic chiral molecules, propylene oxide and trans-1,2-dimethylcyclopropane

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Organic electroluminescence from singlet and triplet exciplexes: Exciplex electrophosphorescent diode

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Orientational order of liquid crystals by 11B NMR spectroscopy

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Orthoaxial single crystal X-ray circular and linear dichroism of the 1s3d transition of 2NaCl6H2O: Measurement of the absolute values of the quadrupole and dipole contributions to the intensity of a pre-edge transition

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Overlap of elastomeric polypeptide coils in solution required for single phase elastogenesis

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Overlapping and non-overlapping integrals in molecular calculations

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Oxidation of CH4 by CO2 in a dielectric barrier discharge

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Oxidative addition of SiH4 to Pt(PH3)2: a dynamical density functional study

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Oxidative addition of sih4 to Pt(PH3)2: a dynamical density study

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Oxygen K-edge near edge X-ray absorption fine structures of O and OH overlayers on Pt(111)

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Oxygen K-edge near edge X-ray absorption fine structures of O and OH overlayers on Pt(111)

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Partial electron yield spectrum of N2: doubly excited states at the K-shell threshold

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Phase diagram and crystal phases of trans-1,3 butadiene probed by FTIR and Raman spectroscopy

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Phenyl ring dynamics in a liquid crystal polymer through H-2 NMR spectroscopy

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Photo-double ionization of water studied by threshold photoelectrons coincidence spectroscopy

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Photodissociation of ozone between 335 and 352 nm to give O-2(b(1)Sigma(+)(g))+O(P-3(J))

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Photoelectron spectroscopy (PES) study of gas-phase 2,5-( 2,2? -dithienyl)diethynyl-thiophene (TRIM): An experimental and theoretical study

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Photoelectron spectroscopy (PES) study of gas-phase 2,5-(2,2'-dithienyl)diethynyl-thiophene (TRIM): an experimental and theoretical study

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Photoelectron spectroscopy of Ce(eta-C5H5)(3) - Accessing two ion states on 4f ionization

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Photoemission and the shape of amino acids

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Photofragmentation of C-60 in seeded supersonic molecular beams: Effects of ro-vibrational cooling

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Photoionisation and structures of jet-formed toluene clusters

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Photoionization of methanol: a molecular source for the prebiotic chemistry

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Photophysics of Ru (II) and Os(II)-polypyridine complexes in poly(ethyleneoxide) matrices

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Picosecond Transient Circular Dichroism of the Photoreceptor Protein of the Light-Adapted Form of Blepharisma japonicum

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Picosecond dynamics of gas-phase dimers in liquid carbon dioxide

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Possible scenarios for SiS formation in the interstellar medium: Electronic structure calculations of the potential energy surfaces for the reactions of the SiH radical with atomic sulphur and S-2

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Potential energy curves of the quasi-stable states of CO2+ determined using Auger spectroscopy

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Potential of mean force between two ions in a sucrose rich aqueous solution

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Probing of bound electron-hole-pairs by optical reexcitation in a short-chain oligomer charge carrier.

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Pulsed laser reactive ablation of Al in ammonia atmosphere: photoionization thresholds and structures of Al(NH3) clusters

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Pulsed laser reactive ablation of Al in an ammonia atmosphere: Photoionization thresholds and structures of Al-NH3 clusters

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QCT Calculations for the process N2(v)+N--->N2(v )+N in the whole vibrational range

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Quantitative evaluation of surface topographical changes of Au thin films after DNA immobilization

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Quantum dynamics of proton transfer in H3O+-H2O complex

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Quasi-classical dynamics calculations and state-selected rate coefficients for H+ H2 (v, j)-> 3H processes: application to the global dissociation rate under thermal conditions

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Quasiclassical molecular dynamic calculations of vibrationally and rotationally state selected dissociation cross-sections: N+N2(v,j)->3N

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Quasiclassical trajectory calculations of vibrationally specific dissociation cross-sections and rate constants for the reaction O+O2(v)->3O

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R2PI DETECTION AND SPECTROSCOPY OF VAN-DER-WAALS COMPLEXES OF 4-FLUOROSTYRENE WITH RARE-GASES

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RESULTS OF DIAGONAL ARPA CALCULATIONS FOR LIH, HF, H2O AND NH3

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ROTATIONAL ENERGY TRANSFERS IN ION-MOLECULE SCATTERING .2. ANISOTROPIC POTENTIALS FOR CH4-H+ AND NH3-H+

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Radiowave dielectric investigation of boron compounds distribution in cultured tumour cells: relevance to boron neutron capture therapy

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Random phase approximation calculations of K-edge rotational strengths of chiral molecules: propylene oxide

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Rate coefficients for the reaction N2(i)+N=3N : a comparison of trajectory calculations and the Treanor-Marrone model

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Reaction of 2-hydroxy-2-propyl radical with maleic and fumaric acids in aqueous solution: pH dependence

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Reactivity enhanced by under-barrier tunneling and resonances:the F+ + H2 -- HF + H reaction

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Relating structure with morphology: A comparative study of perfect Langmuir-Blodgett multilayers

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Relativistic effects on the electric polarizabilities and their geometric derivatives for hydrogen halides and dihalogens - A Dirac-Hartree-Fock study.

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Relaxation processes in thiophene-based random copolymers

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Reply to "Comment on: Photofragmentation of C-60 in seeded supersonic molecular beams: effects of ro-vibrational cooling

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Resonant production of doubly charged tin ions in the multiphoton ionization of tin alkyls

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Resonant two-photon ionization of van der Waals adducts of 4-fluorostyrene with monomethylamine and monoethylamine: Intracluster chemical reactions

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Response theory calculations of two-photon circular dichroism

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Revisiting the potential energy surface for the He + H2+ --> HeH+ + H reaction at the full configuration interaction level

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Rigorous quantum treatment of inelastic neutron scattering spectra of a heteronuclear diatomic molecule in a nanocavity: HD in the small cage of structure II clathrate hydrate

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Role and Importance of Nanoparticles in Femtosecond Pulsed Laser Ablation Deposition of Al-Cu-Fe Quasicrystal

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Role of defects on the gas sensing properties of carbon nanotubes thin films: experiment and theory

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Rotational predissociation in polar systems: The He-HF example

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STATIC EXCHANGE AND STIELTJES IMAGING CALCULATIONS - INTERPRETATION OF A NEW HIGH-RESOLUTION CL-2P SHAKE-UP-SHAKE-OFF SPECTRUM OF HCL

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Selected chemical-physical properties and structural heterogeneities in 1-ethyl-3-methylimidazolium alkyl-sulfate room temperature ionic liquids

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Selective excitation of the npsigma Sigma_u^+ and nppi Pi_u to E,F 1Sigma_g^+ emission systems in molecular hydrogen using synchrotron radiation

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Self assembling monolayers of dialkynyl bridged Pd(II) thiols obtained by thermally induced multilayer desorption: Thermal and chemical stability investigated by SR-XPS

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Sensitised green emission in an electrically active polymer doped with a fluorinated acridine

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Separate dynamics of solute and solvent in water-glucose solutions by depolarized light scattering

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Short-range interactions in ground state H+2 using fluctuation theory techniques

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Silicon nanowires grown on Si (100) substrates via thermal reactions with carbon nanoparticles

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Simulation of One-Dimensional Magnetic Resonance Powder Line Shapes Reduced to Area Computation

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Simulation of vacancy diffusion in a silver nanocluster

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Simulation study of CO2 adsorption properties in small Zeolite Imidazolate Frameworks

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Simultaneous in situ AFM/EDXR techniques for thin films time-resolved morphological studies

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Singlet excited state dynamics of uracil and thymine derivatives. A femtosecond fluorescence upconversion study in acetonitrile

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Small Au clusters on a defective MgO(100) surface

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Solvent-control of photoinduced electron transfer via hydrogen bonding in a molecular triad made of a dinuclear chromophore subunit

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Spectroscopic observation of relaxaing trajectories

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State to state dissociation constants and non-equilibrium vibrational distributions under microwave hydrogen plasmas

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Static exchange and stieltjes imaging calculations; interpretation of a new high-resolution Cl 2p shake-up/shake-off spectrum of HCl

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Steering in non-dissociative chemisorption: Ethylene on Ag(4 1 0)

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Sternheimer shieldings and EFG polarizabilities: a density-functional theory study

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Structural Features of a Cationic Gemini Surfactant at Full Hydration Investigated by Energy Dispersive X- ray Diffraction

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Structural and conformational investigation of nemorosone: a combined X ray and ab initio study

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Structural/morphological monitoring approach to stability and durability issues of photoactive films for organic solar cells

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Structure and ESR features of a radiation-induced radical in a-glycine crystals

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Structures of small Pd-Au clusters adsorbed on stepped MgO(100): A density-functional study

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Study on sulphonated polysulphone/polyurethane blend membranes for fuel cell applications

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Substrate roughness influence on the order of nanografted Self-Assembled Monolayers

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Sulfur Hexafluoride Corona Discharge Decomposition: Gas-Phase Ion Chemistry of SOFx+ (X = 1-3 )Ions

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Suppression of the excimer photoluminescence in a poly(arylene-ethynylene) co-polymer

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Synthesis, characterization and photocatalytic activity of NiO-Bi2O3 nanocomposites

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Synthesis, characterization and photocatalytic performance of transition metal tungstates

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TEMPERATURE AND CONCENTRATION-DEPENDENCE OF ORIENTATIONAL CORRELATIONS OF NITRATE IONS IN CU(NO3)2 AQUEOUS-SOLUTIONS

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THE INDOLE NUCLEUS TRIPLETSTATE LIFETIME AND ITS DEPENDENCE ON SOLVENT MICROVISCOSITY

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Tautomerism in 5-methyltetrazole investigated by core-level photoelectron spectroscopy and DSCF calculations

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Temperature-induced conformational changes of native lysozyme in aqueous solution studied by dielectric spectroscopy

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The Cotton-Mouton effect of gaseos N2, CO, CO2, N2O, OCS and CS2: a density functional approach to high-order mixed electric and magnetic properties

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The EEL spectrum of the triplet exciton of C60 and the theoretical analysis of its vibronic structure

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The He+H-2(+) reaction: a dynamical test on potential energy surfaces for a system exhibiting a pronounced resonance pattern

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The Kohn-Sham treatment of anions via the localized Hartree-Fock method

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The Relaxation of vibrationally excited O2 molecules by atomic oxygen

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The absorption spectrum of C-60 in n-hexane solution revisited: Fitted experiment and TDDFT/PCM calculations

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The dissociation energy of TiO determined from a crossed-beam study of the Ti+NO->TiO+N

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The effect of N + N2 collisions on the non-equilibrium vibrational distributions of nitrogen under reentry conditions

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The effect of N+N2 collisions on the non-equilibrium vibrational distributions of nitrogen under reentry conditions

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The escape of O+ ions from the atmosphere: An explanation of the observed ion density profiles on Mars

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The evaluation of two-photon absorptivities in molecules in the adiabatic approximation by CI expansion

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The existence and stability of singlet tetramethylene biradicals: an ab initio MCSCF/MP2 study

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The functionalization of (5,5), (9,0), and (10,0) single wall carbon nanotubes by CHn fragments

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The implementation of density functional theory within the polarizable continuum model for solvation

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The influence of electron-electron collisions on electron energy distribution functions in N2 post discharge

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The influence of water-ethanol mixture on the thermodynamics of complex formation between 18-crown-6 ether and L-phenylalanine

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The ionized states of 6,6-dimethylfulvene; the vibrational energy levels studied by photoionization, configuration interaction and density functional calculations

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The jet-cooled S0->S1 excitation spectrum of 1,6-epoxy-[10]annulene

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The pair polarizability anisotropies of Kr and Xe from depolarized interaction-induced light scattering spectra

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The partial C 1s Auger spectrum of CO obtained by photoelectron-Auger electron coincidence experiments

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The role of association in the dielectric behaviour of methanol/carbon tetrachloride mixtures

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The role of long-range interactions on the selectivity of gaseous molecule-surface scattering

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The role of the Cys2-Cys7 disulfide bridge on the early steps of Islet Amyloid Polypeptide aggregation

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The three-body correlation spectral moments in depolarized interaction-induced light scattering of H2 at 297 K

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The transition state in the isomerization of rhodopsin

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The use of NMR parameters for the evaluation of the critical micelle concentration of lecithin in reverse micellar systems

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Theoretical evaluation of Raman spectra and enhancement factors for a molecule adsorbed on a complex-shaped metal particle

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Theoretical evaluation of Raman spectra and enhancement factors for a molecule adsorbed on a complex-shaped metal particle (vol 342, pg 135, 2001)

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Theoretical evidence for fast H-divacancy rotation on H/Pd(111)

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Theoretical modeling of the absorption spectrum of aqueous riboflavin

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Theoretical study of a molecular junction with asymmetric current/voltage characteristic", Chem. Phys. Lett. 549 (2012) 1

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Theoretical study of spiropyran-merocyanine thermal isomerization.

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Theoretical study on the photoabsorption of MAu12- (M = V, Nb and Ta)

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Theoretical-computational characterization of the temperature-dependent folding thermodynamics of a beta-hairpin peptide

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Thermal collapse of snowflake fractals

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Third-order optical non-linearities in titanium bis-phthalocyanine/toluene solutions

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Time Dependent Density Functional Theory Study of the Absorption Spectrum of [Ru(4,4'-COOH-2,2'-bpy)2(NCS)2] in Water Solution: influence of the pH

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Time dependent density functional theory of core electrons excitations

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Time dependent density functional theory study of the absorption spectrum of the [Ru(4,4?-COO--2,2?-bpy)2(X)2]4- (X = NCS, Cl) dyes in water solution

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Time resolved resonant photoemission study of energy level alignment at donor/acceptor interfaces

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Time-dependent and coupled-perturbed DFT and HF investigations on the absorption spectrum and non-linear optical properties of push-pull M(II)-porphyrin complexes (M = Zn, Cu, Ni)

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Time-dependent and coupled-perturbed DFT and HF investigations on the absorption spectrum and non-linear optical properties of push-pull M(II)-porphyrin complexes (M= Zn, Cu, Ni)

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Time-dependent density functional theory study of squaraine dye-sensitized solar cells

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Time-resolved morphological study of organic thin film solar cells based on calcium/aluminium cathode material

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Torsional potential of pi-conjugated molecules using the localized Hartree-Fock Kohn-Sham exchange potential

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Total electronic charge density of L-alanine from X-ray diffraction at 23 K

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Toward a reliable computatinal support to the spectroscopic characterization of excited state intramolecular proton transfer: [2,2'-bipyridine]-3,3'-diol as a test case.

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Tracing photoinduced electron transfer process in conjugated polymer/fullerene bulk heterojunctions in real time

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Tunable sulfur desorption in exfoliated MoS2 by means of thermal annealing in ultra-high vacuum

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Tuning dispersion correction in DFT-D2 for metal-molecule interactions: A tailored reparameterization strategy for the adsorption of aromatic systems on Ag(111)

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Two-body depolarized CILS spectra of krypton and xenon at 295 K

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Two-photon absorption of soft X-ray free electron laser radiation by graphite near the carbon K-absorption edge

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Two-photon ionization calculations. Results for H2O

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ULTRAFAST EXCITON DYNAMICS IN A POLYMERIC HETEROSTRUCTURE BASED ON THIENYLENE-PHENYLENE SEQUENCES

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Ultrafast Forster transfer dynamics in tetraphenylporphyrin doped poly(9,9-dioctylfluorene)

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Ultrafast photoinduced ring-closure dynamics of a diarylethene polymer

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Using the Source Function descriptor to dampen the multipole model bias in charge density studies from X-ray structure factors refinements

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Vacuum ultraviolet excited luminescence of Ag+ impurities in KMgF3

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Vacuum ultraviolet photoionization and ab initio Investigations of methyl tert-butyl ether (MTBE) clusters and MTBE-water clusters

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Van der Waals interactions in a monosolvated chiral fluorinated molecule: R2PI vibroelectronic spectra of (R)-1-phenyl-2,2,2-trifluoroethanol clustered with water

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Van der Waals modes and rotational fine structures in C2H4 dimers

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Van der Waals potential energy surface of CH2ClFCH2ClF···Xe

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Vibrational analysis from linear response theory

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Vibrational coherence in Azurin with impulsive excitation of the LMCT absorption band

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Vibrationally resolved oxygen K->pi* spectra of O and CO

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Vibronic structure fingerprints in NEXAFS: A theoretical study of 2-mercaptobenzoxazole

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Vibronically-induced chirality change in molecules revealed by electronic circular dichroism spectroscopy

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Weak-field laser control of systems experiencing dissipation and decoherence. An application to the enhancement of the coherent fluorescence of the B850 ring in light harvesting complexes

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Well-Tempered MetaDynamics based method to evaluate universal peptidomimetics

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Why does {p-But-calix[4]-(OMe)2(O)2ZrCl2} distort away from C2v symmetry?

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X-ray emission-photoion coincidence spectroscopy of the CO2 molecule at the O 1s edge

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beta-Cyclodextrin interactions with three drugs used in inflammatory pathologies: An experimental and theoretical study

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No Results Found