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CHEMICAL PHYSICS

Rivista

Codice:

E035162

ISSN:

0301-0104

Dati Generali

Dati Generali

Pubblicazioni (213)

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2-PHOTON TRANSITION-PROBABILITY CALCULATIONS - ELECTRONIC-TRANSITIONS IN METHANE

Articolo

A Laser Induced Breakdown Spectroscopy application based on Local Thermodynamic Equilibrium assumption for the elemental analysis of alexandrite gemstone and copper-based alloys

Articolo

A Versatile Experimental Approch for Understanding Electron Transport through Organic Materials

Articolo

A benchmark for protein dynamics: Ribonuclease A measured by neutron scattering in a large wavevector-energy transfer range

Articolo

A diffusive model for interpreting solvation dynamics in isotropic and ordered liquid phases

Articolo

A model study of the wavepacket dynamics around a Jahn-Teller conical intersection in a symmetric charge-transfer system

Articolo

A molecular cluster approach to the electronic structure of anomalous muonium in diamond

Articolo

A relationship between solvent viscosity and biomolecule picosecond thermal fluctuations

Articolo

A role for molecular compression in the post-translational formation of the Green Fluorescent Protein chromophore

Articolo

A screened static-exchange potential for core electron excitations

Articolo

A screened static-exchange potential for core electron excitations

Articolo

A study of coupled logistic map and its applications in chemical physics

Articolo

A study of the valence shell electronic states of s-triazine by photoabsorption spectroscopy and ab initio calculations

Articolo

A study of the valence shell electronic structure and photoionisation dynamics of s-triazine

Articolo

A study of the valence shell photoionisation dynamics of pyrimidine and pyrazine

Articolo

A theoretical and experimental study of the near edge X-ray absorption fine structure (NEXAFS) and X-ray photoelectron spectra (XPS) of nucleobases: Thymine and adenine

Articolo

A theoretical investigation of the electronic structure, hyperfine properties and binding energies of muonium centres in cuprous chloride

Articolo

A theoretical investigation of the hyperfine properties of normal and anomalous muonium in elemental semiconductors: Diamond, silicon and germanium

Articolo

ACCURATE PHOTOIONIZATION CROSS-SECTIONS OF DIATOMIC-MOLECULES BY MULTI-CONFIGURATION LINEAR-RESPONSE THEORY

Articolo

Ab initio study of NO2. VII. (A)over-tilde(2)B(2)<-(X)over-tilde(2)A(1) nonadiabatic Franck-Condon absorption spectrum

Articolo

Absorption spectra for a model double resonance system involving continuum: Effects of gaussian distribution of levels

Articolo

Accurate Singlet and Triplet Excitation Energies using the Localized Hartree-Fock Kohn-Sham potential

Articolo

Ag submonolayer structure on Pt(111) in conditions of thermodynamic equilibrium from simulation of helium scattering experiments

Articolo

Amino acids recognition by water-soluble uncharged porphyrin tweezers: Spectroscopic evidences in high optical density solutions

Articolo

Analysis of photosystem II triplet states in thylakoids by fluorescence detected magnetic resonance in relation to the redox state of the primary quinone acceptor Q(A).

Articolo

Angular distribution and rotational excitation in inelastic and charge transfer proton - O2 collision

Articolo

Approximate switching algorithms for trajectory surface hopping

Articolo

Assessing solvent effects on the singlet excited state lifetime of uracil derivatives: A femtosecond fluorescence upconversion study in alcohols and D2O.

Articolo

Benchmark rate constants by the hyperquantization algorithm. The F+H2 reaction for various potential energy surfaces:features of the entrance channel and the transition state, and low temperature reactivity

Articolo

Bi-molecular emissive excited states in platinum (II) complexes for high-performance organic light-emitting diodes

Articolo

Brillante Bigotti et al

Articolo

Broadband pump-probe spectroscopy with sub-10-fs resolution for probing ultrafast internal conversion and coherent phonons in carotenoids

Articolo

CEPA calculations of Potential Energy Surface for open shell systems IV. Photodissociation of H2O in the A B1 State.

Articolo

Calculation of the differential photoionization cross section of HF

Articolo

Calculation of the differential photoionization cross-section of PH3

Articolo

Chemical physics of low temperature plasmas (in honour of Mario Capitelli)

Capitolo di libro

Chemical synthesis in acetonitrile containing discharges. Insights from photoionization experiments with synchrotron radiation

Articolo

Cis-trans photolsomerization of the chromophore in the green fluorescent protein variant E(2)GFP: A molecular dynamics study

Articolo

Collective THz dynamics in living Escherichia coli cells

Articolo

Collision integrals of oxygen atoms and ions in electronically excited states

Articolo

Comment on 'Decrease in the configurational entropy during a melt's polymerization' [Chem. Phys. 305 (2004) 231]

Articolo

Comparative study of protein dynamics in hydrated powders and in solutions: A neutron scattering investigation

Articolo

Control of the yield of photophysical/photochemical processes by excitation with properly delayed ultrashort phase-locked light pulses: a model study on the pyrazine S2->S1 internal conversion

Articolo

Correlation effects in the valence shells of ZnCl2: a synchrotron radiation photoemission study

Articolo

Corrigendum to "Low temperature state-to-state vibrational kinetics of O + N2(v) and N + O2(v) collisions" [Chem. Phys. 571 (2023) 111937]

Articolo

Crossed Molecular Beam Studies of the Cr (a7S3) + O2 (X3?g-) -> CrO(X5?) + O(3PJ) Reaction

Articolo

DFT conformational study of banana-shaped mesogens

Articolo

DIFFERENTIAL PHOTOIONIZATION CROSS-SECTION CALCULATIONS FOR H2S USING THE RANDOM-PHASE-APPROXIMATION WITH L(2) BASIS FUNCTIONS

Articolo

Direct simulation of non-linear interparticle collisional relaxation of ensembles of two-level systems

Articolo

Discrete random walk models for space-time fractional diffusion

Articolo

Dissociation -recombination models in hypersonic boundary layer flows

Articolo

Dissociation-Recombination Models in Hypersonic Boundary Layer O2/O Flows

Articolo

Dissociative electron attachment to vibrationally excited H2 molecules involving the 2Sigma+g resonant Rydberg electronic state

Articolo

Dissociative electron attachment to vibrationally excited h2 molecules involving the 2Ãg+ resonant rydberg electronic state

Articolo

Dynamics of myoglobin in confinement: An elastic and quasi-elastic neutron scattering study

Articolo

ELECTROABSORPTION STUDY OF EXCITED-STATES IN HYDROGEN-BONDING SOLIDS - EPINDOLIDIONE AND LINEAR TRANS-QUINACRIDONE

Articolo

ELECTRONIC-PROPERTIES BY GREENS-FUNCTION CALCULATIONS RENORMALIZED OPTICAL-POTENTIAL RESULTS - NE, AR, HF, H2O, NH3

Articolo

ENERGY-TRANSFER PROCESSES AND MOLECULAR DEGREES OF FREEDOM IN THE COLLISION OF SF6 MOLECULES WITH THE GASE(001) SURFACE

Articolo

ENERGY-TRANSFER PROCESSES AND SURFACE CORRUGATION - A COMBINED COLLISION DYNAMICS AND EXPERIMENTAL-STUDY OF THE XE-GASE(001) SYSTEM

Articolo

Effect of oxygen impurities on a caesium-covered Mo(001) surface

Articolo

Elastic neutron scattering of dry and rehydrated trehalose coated carboxy-myoglobin

Articolo

Electromodulation of photoluminescence in vacuum-evaporated films of bathocuproine

Articolo

Electron-vibration relaxation in oxygen plasmas

Articolo

Electronic and optical properties of families of polycyclic aromatic hydrocarbons: A systematic (time-dependent) density functional theory study

Articolo

Electronic and optical properties of functionalized carbon chains with the localized Hartree-Fock and conventional Kohn-Sham methods

Articolo

Electronic properties by Green's function calculations. Renormalized optical potential results: Ne, Ar, H2O, NH3

Articolo

Electronic structure of platinum complex/Zn-porphyrinato assembled macrosystems, related precursors and model molecules, as probed by X-ray absorption spectroscopy NEXAFS: theory and experiment

Articolo

Energy dependence of resonant charge transfer from adsorbates to metal substrates

Articolo

Evolution of angular anisotropy of Auger emission across krypton 3d and xenon 4d thresholds

Articolo

Exact activation energies and phenomenological description of quantum tunneling for model potential energy surfaces. The F + H2 reaction at low temperature

Articolo

Excitation of the lowest CO2 vibrational states by electrons in hypersonic boundary layers

Articolo

Excited vibrational states of benzene: High resolution FTIR spectra and analysis of some out-of-plane vibrational fundamentals of C6H5D

Articolo

Experimental Q-dependence of the rotational J=0-to-1 transition of molecular hydrogen adsorbed in Single-Wall Carbon Nanotube Bundles

Articolo

Experimental and theoretical study on interaction of the potassium cation with antamanide

Articolo

Femtosecond photoelectron spectroscopy of trans-stilbene above the reaction barrier

Articolo

First principle study of processes modifying the conductivity of substoichiometric SnO2 based materials upon adsorption of CO from atmosphere.

Articolo

From simple to complex and backwards. Chemical reactions under very high pressure

Articolo

Fullerene derivatives embedded in poly(methylmethacrylate): a laser flash photolysis and time-resolved EPR study

Articolo

Förster Energy Transfer from Poly(arylene-ethynylene)s to an Erbium-porphyrin Complex

Articolo

H2S PHOTOABSORPTION AND PHOTOIONIZATION CROSS-SECTIONS BY STIELTJES IMAGING

Articolo

H2S photoabsorption and photoionization cross sections by Stieltjes imaging

Articolo

Hydration and temperature dependent dynamics of lysozyme in glucose-water matrices. A neutron scattering study

Articolo

Hydration water dynamics of a completely hydrophobic oligopeptide

Contributo in Atti di convegno

I/V characteristics of a molecular switch

Articolo

Implementation of surface hopping molecular dynamics using semiempirical methods

Articolo

Inelastic neutron scattering from solid molecular hydrogen at various densities

Articolo

Influence of the molecular order on the local work function of nanographene architectures: a Kelvin-Probe Force Microscopy study

Articolo

Infrared dissociation of ammonia clusters

Articolo

Infrared dissociation of dimers of high simmetry molecules; SF6, SiF4 and SiH4

Articolo

Infrared multiple photon dissociation spectroscopy of ciprofloxacin: Investigation of the protonation site

Articolo

Interface formation between C-60 and diethynyl-Zn-porphyrinato investigated by SR-induced photoelectron and near-edge X-ray absorption (NEXAFS) spectroscopies

Articolo

Interface formation between C60 and diethynyl-Zn-porphyrinato investigated by SR-induced photoelectron and near-edge X-ray absorption (NEXAFS) spectroscopies

Articolo

Investigation of quinoline derivatives by photoemission spectroscopy and theoretical calculations

Articolo

Irreversible structural changes of recovered hydrogen hydrate transforming from C0 phase to ice XVII

Articolo

Kinetic Divertor Modeling

Articolo

LDA or GGA? A combined experimental inelastic neutron scattering and ab initio lattice dynamics study of alkali metal hydrides

Articolo

LIF diagnostics of hydroxyl radical in atmospheric pressure He-H2O dielectric barrier discharges

Articolo

LINESTRENGTH OF THE VISIBLE OXYGEN ATMOSPHERIC TRANSITION

Articolo

Lifetime and kinetic energy release of metastable dications dissociation

Articolo

Linear absorption spectra of solvated thiouracils resolved at the hybrid RASPT2/MM level

Articolo

Linestrength of the 1.27-microm atmospheric transitions of oxygen

Articolo

Low temperature state-to-state vibrational kinetics of O + N2(v) and N + O2(v) collisions

Articolo

Membrane Self Assembly in Mixed DMPC/NaC Systems by SANS

Articolo

Membrane self assembly in mixed DMPC/NaC systems by SANS

Articolo

Microwave spectrum of 35ClCN in excited vibrational states

Articolo

Models for gas-phase coherent kinetics including correlations with flow quantities

Articolo

Molecular and electronic structure of Troger's bases

Articolo

Molecular dynamics in plastic conducting compounds of polyaniline

Articolo

Morphology and trap luminescence in thin oligothiophene films on HOPG

Articolo

Multistate coupled quantum dynamics of photoexcited cytosine in gas-phase: Nonadiabatic absorption spectrum and ultrafast internal conversions

Articolo

N+O2(v) collisions: reactive, inelastic and dissociation rates for state-to-state vibrational kinetic models

Articolo

N-N2 state to state vibrational-relaxation and dissociation rates based on quasiclassical calculations

Articolo

N2, O2, NO state-to-state vibrational kinetics in hypersonic boundary layers: The problem of rescaling rate coefficients to uniform vibrational ladders

Articolo

NEAR-EDGE CORE PHOTOABSORPTION IN POLYACENES - MODEL MOLECULES FOR GRAPHITE

Articolo

Neutral dissociation of superexcited states in nitric oxide

Articolo

Neutron scattering studies on dUTPase complex in the presence of bioprotectant systems

Articolo

New sources and instrumentation for neutrons in biology

Articolo

Non equilibrium vibrational assisted dissociation and ionization mechanisms in cold CO 2 plasmas

Articolo

Nonequilibrium dissociation mechanisms in low temperature nitrogen and carbon monoxide plasmas

Articolo

Nucleation and cavitation in parahydrogen

Articolo

O -O2 state-to-state vibrational relaxation and dissociation rates based on quasiclassical calculations

Articolo

On different contributions to the heat flux and diffusion in non-equilibrium flows

Articolo

On the non-Gaussian corrections in the self dynamics of semi-quantum fluids

Articolo

On the possibility of using model potentials for collision integral calculations of interest for planetary atmospheres

Articolo

On the role of charge transfer in the stabilization of weakly bound complexes involving water and hydrogen sulphide molecules

Articolo

On the validity of the equivalent cores approximation for computing X-ray photoemission and photoabsorption spectral bands

Articolo

Optical dynamics in monodimensional aggregates with exciton-phonon coupling: a numerical investigation on the time-evolution of the optical doorway state

Articolo

Orientation of the DMPC Unilamellar Vesicle System in the Magnetic Field: SANS Study

Articolo

Orientation of the DMPC unilamellar vesicle system in the magnetic field: SANS study

Articolo

Orientational holeburning for dimers in the limit of large rotational quantum numbers

Articolo

Origin of the large anharmonicity in the phonon modes of LiBH4

Articolo

PHOTOIONISATION CROSS-SECTION CALCULATIONS FOR H2O AND NH3 BY ONE-CENTER EXPANSION AND STIELTJES TECHNIQUE

Articolo

Phenylacetylene adsorption on Rh(100): a photoemission and photoabsorption investigation

Articolo

Phenylacetylene adsorption on Rh(100): a photoemission and photoabsorption investigation

Articolo

Photoelectron circular dichroism of isopropanolamine

Articolo

Photoelectron spectroscopy of sulfur L levels in the SF5CF3 molecule

Articolo

Photofragmentation of guanine, cytosine, leucine and methionine

Articolo

Photoion mass spectroscopy and valence photoionization of hypoxanthine, xanthine and caffeine

Articolo

Photoionisation cross section calculations for H2O and NH3 by one-center expansion and Stieltjes technique

Articolo

Photon Stimulated Desorption and Fragmentation Processes: Acid on Si (111) 7x7

Articolo

Platinum (II) dialkynyl bridged binuclear complex and related multinuclear oligomer: Comparison of EXAFS and X-ray crystal structure studies

Articolo

Polymer dispersed liquid crystals: effects of photorefractivity and local heating on holographic recording

Articolo

Protein-membrane interaction: effect of myelin basic protein on the dynamics of oriented lipids

Articolo

Pure dephasing due to damped bistable quantum impurities

Articolo

Quantitative analysis of diamond deposition reactor efficiency

Articolo

Quantum and semiclassical dynamics of the Franck-Condon wave packet on the coupled potential surfaces of the (N)over-tilde2A `/(A)over-tilde(2)A ` conical intersection

Articolo

Quantum and semiclassical dynamics of the Franck-Condon wave packet on the coupled potential surfaces of the NO2 (X)over-tilde(2)A `/(A)over-tilde(2)A ` conical intersection (vol 259, pg 193, 2000)

Articolo

Quantum calculations of nonadiabatic conical-intersection effects in the reactions N +O2 and N +O2

Articolo

Quantum calculations of nonadiabatic (2)A(1)-(2)B(2) conical-intersection effects in the reactions N((4)S) + O(2)(X(3)Sigma(-)(g)) and N((4)S) + O(2)(A(3)Delta(u))

Articolo

Quantum calculations of nonadiabatic 2A1-2B2 conical-intersection effects in the reactions N(4S)+O2(X3Sigmag-) and N(4S)+O2(A3Deltau)

Articolo

Quantum dynamics of proton-coupled electron transfer in model systems

Articolo

Quantum mechanical and quasiclassical Born-Oppenheimer dynamics of the reaction N2(X1Sigmag+)+O(3P)->N(4S)+NO(X2Pi) on the N2O a3A" and b3A' surfaces

Articolo

Quantum stereodynamics of the F + H2 = HF + H reaction by the stereodirected S-matrix approach.

Articolo

Quasi-classical dynamics and vibrational kinetics of N + N2(v) system

Articolo

Reaction of the 2-hydroxy-2-propyl radical with acrylate type molecules in aqueous solution: radical addition or electron transfer.

Articolo

Reactions of N+ ions with benzene: a theoretical study on the C6NH6+ potential energy surface

Articolo

Reactions of N+ ions with ethylene. A theoretical study on the addition mechanism into the olefin double bond

Articolo

Relationship between structure and optical properties in green fluorescent proteins: a quantum mechanical study of the chromophore environment

Articolo

Robust control by a multicolor weak laser pulse of the fluorescence of NO2 from the X2A'/A2A' conical intersection

Articolo

Rotational Energy Transfer in proton collisions with CO2 and HF targets.

Articolo

Rotational inelasticity in He-HF collisions: A computational analysis

Articolo

Rotational spectrum of aminocyclobutane: internal rotation and inversion of the NH2 group in the gauche-equatorial conformer

Articolo

S 2p photoabsorption of the SF5CF3 molecule: Experiment, theory and comparison with SF6

Articolo

Selectivity in the inelastic rotational scattering of D2 and HD molecules from graphite: Similarities and differences respect to the H2 case

Articolo

Selectivity in the inelastic rotational scattering of hydrogen molecules from graphite

Articolo

Self-consistent collisional radiative models for hydrogen atoms: atom-atom interaction and radiation transport

Articolo

Self-consistent collisional-radiative model for hydrogen atoms: Atom-atom interaction and radiation transport

Articolo

Solid-state optical properties of the methyl-exopyridine-anthracene rotaxane

Articolo

Solvent effect on the energetics of proton coupled electron transfer in guanine-cytosine pair in chloroform by mixed explicit and implicit solvation models

Articolo

Spin correlated radical ion pairs generated by photoinduced electron transfer in composites of sexithiophene/fullerene derivatives: a transient EPR study

Articolo

Spin-filtering in graphene junctions with Ti and Co adsorbates

Articolo

Spontaneous self-assembly of water-soluble porphyrins having poly(ethylene glycol) as branches: Dependence of aggregate properties from the building block architecture

Articolo

Stable laser control of complex multilevel systems using a weak-intensity multicolor laser pulse

Articolo

State-to-state models for CO2 molecules: From the theory to an application to hypersonic boundary layers

Articolo

Structural fluctuations in cross-linked matrices with narrow pore size distribution

Articolo

Structural models of activated gamma-alumina surfaces revisited: Thermodynamics, NMR and IR spectroscopies from ab initio calculations

Articolo

Structural transition in aqueous lipid/bile salt [DPPC/NaDC] supramolecular aggregates: SANS and DLS study

Articolo

Surface reactions of singlet excitons in solid films of 8-hydroxyquinoline aluminum (Alq3)

Articolo

Synchrotron radiation photoemission study of some p-conjugated alkynes in the gas phase: Experiment and theory

Articolo

Temperature dependence of mean square displacement by IN13: a comparison between trehalose and sucrose water mixtures

Articolo

The He-N2 interaction revisited: A comparison of measured and computed differential cross sections

Articolo

The Kinetics of Z/E Isomerization of Methyl Oleate, Catalyzed by Photogenerated Thiyl Radicals

Articolo

The dynamics of the reaction OH + D2 -> HOD + D: Crossed beam experiments and quantum mechanical scattering calculations on ab initio potential energy surfaces

Articolo

The effect of vibrational structure on multiphoton dissociation spectra of CF3Br

Articolo

The impact of kosmotropes and chaotropes on bulk and hydration shell water dynamics in a model peptide solution

Articolo

The influence of solid-state molecular organization on the reaction paths of Thiyl radicals

Articolo

The localization/delocalization dilemma in mixed-valence systems: a theoretical investigation on the application of the photon echo technique

Articolo

The low frequency vibrational modes of green fluorescent proteins

Articolo

The nature of emitting states in electroluminescence of polymeric films doped with anthracene and anthracene-based supramolecules

Articolo

Theoretical design of phosphorescence parameters for organic electro-luminescence devices based on iridium complexes

Articolo

Theoretical investigastion of DNA oligomer systems. Modification of the hydrogen atoms transfer in a base pair due to time-dependent interaction with stacked base pairs

Articolo

Theoretical investigation of DNA oligomer systems. Modification of the hydrogen atoms transfer in a base pair due to time-dependent interaction with stacked base pairs

Articolo

Theoretical investigation of hydrogen transfer mechanism in adenine-thymine base pair

Articolo

Theoretical investigation of hydrogen transfer mechanism in guanine-cytosine base pair

Articolo

Theoretical investigation of the coupling between the hydrogen transfer and the base pair opening in the adenine-thymine system

Articolo

Theoretical investigation of the hydrogen atom transfer in the hydrated A-T base pair

Articolo

Theoretical study of X-ray circular dichroism of amino acids

Articolo

Theoretical study of building blocks for molecular switches based on electrically induced conformational changes

Articolo

Theoretical study of building blocks for molecular switches based on electrically induced conformational changes

Articolo

Threshold photoelectron spectroscopy of H2O and D2O over the photon energy range 12- 40 eV

Articolo

Threshold photoelectron spectroscopy of SF6

Articolo

TiO2 nanopowders doped with boron and nitrogen for photocatalytic applications

Articolo

Time resolved fluorescence of N,N-dimethylaminobenzonitrile in glycerol triacetate: experimental results and model interpretation.

Articolo

Time-resolved fluorescence of intramolecular charge transfer systems: experimental results and theoretical predictions.

Articolo

Triplet energy exchange between fluorescent and phosphorescent organic molecules in a solid state matrix

Articolo

Tunneling in the presence of fluctuations: the stochastic Liouville equation approach

Articolo

Valence and core-level X-ray photoemission spectroscopy of light-sensitive molecules: Lumazine and alloxazine

Articolo

Vibrational energy transfer in the N2*-OCS system. Measurements of vibrational populations of the bending manifold in the perturbed steady state by microwave spectroscopy

Articolo

Water distribution function across the curved lipid bilayer: SANS study

Articolo

Water molecules in ultrashort intense laser fields

Articolo

XAS study of a Pt-containing rod-like organometallic polymer

Articolo

XPS, NEXAFS and theoretical study of phenylacetylene adsorbed on Cu(100)

Articolo

XPS, NEXAFS and theoretical study of phenylacetylene adsorbed on Cu(100)

Articolo

No Results Found

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