http://www.cnr.it/ontology/cnr/individuo/modulo/ID2169
Dinamica dei processi atomici e molecolari (MD.P03.029.001)
- Type
- Label
- Dinamica dei processi atomici e molecolari (MD.P03.029.001) (literal)
- Prodotto
- X-ray absorption and resonant Auger spectroscopy of O2 in the vicinity of the O 1s* resonance: Experiment and theory (Articolo in rivista) (Prodotto della ricerca)
- Gas-phase photoemission investigation of diethynyl-thiophene: experiment and theory (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Analysis of the resonant Auger decay during ultrafast fragmentation of CH3F (Articolo in rivista) (Prodotto della ricerca)
- Probing the potential energy surface by high resolution X-Ray absorption spectroscopy: the umbrella motion of the core-excited CH3 free radicals (Articolo in rivista) (Prodotto della ricerca)
- The umbrella motion of core-excited CH3 and CD3 methyl radicals (Articolo in rivista) (Prodotto della ricerca)
- Peptide/TiO2 surface interaction in solution by ab-initio and molecular dynamics simulations (Articolo in rivista) (Prodotto della ricerca)
- 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 in rivista) (Prodotto della ricerca)
- Phenylacetylene adsorption on Rh(100): a photoemission and photoabsorption investigation (Articolo in rivista) (Prodotto della ricerca)
- Angular Distribution of Different Vibrational Components of the X- and B-States Reached after Resonant Auger Decay of Core-Excited H2O: Experiment and Theory (Articolo in rivista) (Prodotto della ricerca)
- Excitation of 1,3S metastable Helium atoms to doubly excited states (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Chemisorption of silyl radicals onto Pd(100) surface: a computational DFT study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Non-stationary states in chemistry (Articolo in rivista) (Prodotto della ricerca)
- Renner-Teller quantum dynamics of the N(2D)+H2 reaction (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Vibrational state dependence of beta and D asymmetry parameters: The case of the highest occupied molecular orbital photoelectron spectrum of methyl-oxirane (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- K-matrix method with B-splines:sigma_(n,l),beta_n and resonances in He photoionization below N=4 threshold (Articolo in rivista) (Prodotto della ricerca)
- Photoemission and the shape of amino acids (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Binuclear transition metal complexes on gold: Molecular orientation by angular dependent NEXAFS spectroscopy (Articolo in rivista) (Prodotto della ricerca)
- Vibrationally resolved high-resolution NEXAFS and XPS spectra of phenanthrene and coronene (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- An ab initio method for computing multi-atom resonant photoemission (Articolo in rivista) (Prodotto della ricerca)
- Peptides adsorption on TiO2 and Au: Molecular organization investigated by NEXAFS, XPS and IR (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Interface formation between C60 and diethynyl-Zn-porphyrinato investigated by SR-induced photoelectron and near-edge X-ray absorption (NEXAFS) spectroscopies (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Core level study of alanine and threonine (Articolo in rivista) (Prodotto della ricerca)
- Thin films of a self-assembling peptide on TiO2 and Au studied by NEXAFS, XPS and IR spectroscopies (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Diethynyl-thiophene adsorbed on Cu(100) investigated by NEXAFS and XPS (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Theory and first principles calculations of dissociative resonant photoionization: The evolution of atomic peaks and holes (Articolo in rivista) (Prodotto della ricerca)
- Quenching and restoring of the A 2PI cationic state in resonant Auger electron spectra of CO in the vicinity of the O 1s-->2pi resonance (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Dipole and non-dipole allowed inner-shell excitation of molecules studied by coincidence electron impact experiments (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Probing the potential energy surface by high-resolution x-ray absorption spectrum: The umbrella motion of the core-excited CH3 free radical (Articolo in rivista) (Prodotto della ricerca)
- Potential energy curves of the quasi-stable states of CO2+ determined using Auger spectroscopy (Articolo in rivista) (Prodotto della ricerca)
- Core ionization potentials from self-interaction corrected Kohn-Sham orbital energies (Articolo in rivista) (Prodotto della ricerca)
- Effects due to Inter-adsorbate Interactions on Dipeptide/TiO2 Surface Binding Mechanism Investigated by Molecular Dynamics Simulations (Articolo in rivista) (Prodotto della ricerca)
- Inner-shell absorption spectroscopy of amino acids (Articolo in rivista) (Prodotto della ricerca)
- The decay of the C 1s -> 2 pi (II)-I-3 inner-shell excited state of CO (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Dynamical suppression of atomic peaks in resonant dissociative photoemission (Articolo in rivista) (Prodotto della ricerca)
- Photoelectron spectroscopy (PES) study of gas-phase 2,5-(2,2'-dithienyl)diethynyl-thiophene (TRIM): an experimental and theoretical study (Articolo in rivista) (Prodotto della ricerca)
- Photoemission from amino acids in the gas phase (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Oxygen K-edge near edge X-ray absorption fine structures of O and OH overlayers on Pt(111) (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Peptide/TiO2 Surface Interaction: A Theoretical and Experimental Study on the Structure of Adsorbed ALA-GLU and ALA-LYS (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- High resolution electronmomentum resolved ion coincidence spectroscopy (Articolo in rivista) (Prodotto della ricerca)
- Investigation of the amino acids glycine, proline and methionine by photoemission spectroscopy (Articolo in rivista) (Prodotto della ricerca)
- PHENOMENOLOGICAL AND STATE COEFFICIENTS IN VISCOANELASTIC MEDIUM OF ORDER ONE (Comunicazione a convegno) (Prodotto della ricerca)
- Core-shell photoabsorption and photoelectron spectra of gas-phase pentacene: experiment and theory (Articolo in rivista) (Prodotto della ricerca)
- Quantum molecular dynamics study of water on TiO2(110) surface (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- The relativistic four-component static-exchange approximation for core excitation processes in molecules (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Constant-atomic-final-state filtering of dissociative states in the O1s->sigma* core excitation in O2 (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- 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 in rivista) (Prodotto della ricerca)
- A polarization propagator for X-ray spectra (Articolo in rivista) (Prodotto della ricerca)
- A screened static-exchange potential for core electron excitations (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Gas-phase experimental and theoretical near edge X-ray absorption fine structure study of 2-mercaptobenzothiazole (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Self-assembling peptides: a combined XPS and NEXAFS investigation on the structure of two dipeptides AlaGlu, AlaLys (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Electronic structure of copper phthalocyanine: An experimental and theoretical study of occupied and unoccupied levels (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Experimental and theoretical study of resonant Auger decay of core-excited NO2 (Articolo in rivista) (Prodotto della ricerca)
- Complex excited dynamics around a plateau on a retinal-like potential surface: chaos, multi-exponential decays and quantum/classical differences (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- XPS, NEXAFS and theoretical study of phenylacetylene adsorbed on Cu(100) (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- An X-ray absorption study of glycine, methionine and proline (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Self-interaction-corrected time-dependent density-functional-theory calculations of x-ray-absorption spectra (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Electron transfer during the dissociation of CH3F+ produced by resonant photoemission following F 1s excitation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Electronic Doppler effect in resonant Auger decay of CO molecules upon excitation near a shake-up PI resonance (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Gas-phase photoemission investigation of diethynylthiophene: Experiment and theory (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Quantum real wave-packet dynamics of the N(4S)+NO(X2Pi)->N2(X1Sigmag+)+O(3P) reaction on the ground and first excited triplet potential energy surfaces: Rate constants, cross sections, and product distributions (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Codice
- Anno di chiusura previsto
- 2008-01-01T00:00:00+01:00 (literal)
- Istituto esecutore
- Primo anno di attività
- 2005-01-01T00:00:00+01:00 (literal)
- Abstract
- La presente commessa sviluppata da un gruppo di chimici teorici dell' IPCF deve intendersi come complementare alle indagini sperimentali condotte nell' ambito della commessa, dallo stesso titolo, sviluppata presso l' IMIP. Lo scopo ultimo e' quello di fornire modelli matematici e computazionali per la caratterizzazione dei processi chimici e fisici alla base delle diverse appplicazioni considerate dal progetto. In particolare i processi elementari che coinvolgono atomi e piccole molecole in interazione tra loro e con la radiazione elettromagnetica. La modellizzazione numerica e' necessaria sia per la interpretazione delle misure sperimentali, che per la simulazione di processi difficilmente riproducibili in laboratorio. (literal)
- Nome
- Dinamica dei processi atomici e molecolari (literal)
- Descrizione
- Modulo di
- Gestore
Incoming links:
- Istituto esecutore di
- Modulo
- Gestore di
- Descrizione di
- Prodotto di
- Phenylacetylene adsorption on Rh(100): a photoemission and photoabsorption investigation (Articolo in rivista) (Prodotto della ricerca)
- Angular Distribution of Different Vibrational Components of the X- and B-States Reached after Resonant Auger Decay of Core-Excited H2O: Experiment and Theory (Articolo in rivista) (Prodotto della ricerca)
- Chemisorption of silyl radicals onto Pd(100) surface: a computational DFT study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- The decay of the C 1s -> 2 pi (II)-I-3 inner-shell excited state of CO (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Dipole and non-dipole allowed inner-shell excitation of molecules studied by coincidence electron impact experiments (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Probing the potential energy surface by high-resolution x-ray absorption spectrum: The umbrella motion of the core-excited CH3 free radical (Articolo in rivista) (Prodotto della ricerca)
- Potential energy curves of the quasi-stable states of CO2+ determined using Auger spectroscopy (Articolo in rivista) (Prodotto della ricerca)
- Core ionization potentials from self-interaction corrected Kohn-Sham orbital energies (Articolo in rivista) (Prodotto della ricerca)
- A screened static-exchange potential for core electron excitations (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Gas-phase experimental and theoretical near edge X-ray absorption fine structure study of 2-mercaptobenzothiazole (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Self-assembling peptides: a combined XPS and NEXAFS investigation on the structure of two dipeptides AlaGlu, AlaLys (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Quantum molecular dynamics study of water on TiO2(110) surface (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Probing the potential energy surface by high resolution X-Ray absorption spectroscopy: the umbrella motion of the core-excited CH3 free radicals (Articolo in rivista) (Prodotto della ricerca)
- Excitation of 1,3S metastable Helium atoms to doubly excited states (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Analysis of the resonant Auger decay during ultrafast fragmentation of CH3F (Articolo in rivista) (Prodotto della ricerca)
- An ab initio method for computing multi-atom resonant photoemission (Articolo in rivista) (Prodotto della ricerca)
- Thin films of a self-assembling peptide on TiO2 and Au studied by NEXAFS, XPS and IR spectroscopies (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Diethynyl-thiophene adsorbed on Cu(100) investigated by NEXAFS and XPS (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Quenching and restoring of the A 2PI cationic state in resonant Auger electron spectra of CO in the vicinity of the O 1s-->2pi resonance (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Peptide/TiO2 surface interaction in solution by ab-initio and molecular dynamics simulations (Articolo in rivista) (Prodotto della ricerca)
- 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 in rivista) (Prodotto della ricerca)
- Non-stationary states in chemistry (Articolo in rivista) (Prodotto della ricerca)
- Renner-Teller quantum dynamics of the N(2D)+H2 reaction (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- K-matrix method with B-splines:sigma_(n,l),beta_n and resonances in He photoionization below N=4 threshold (Articolo in rivista) (Prodotto della ricerca)
- Effects due to Inter-adsorbate Interactions on Dipeptide/TiO2 Surface Binding Mechanism Investigated by Molecular Dynamics Simulations (Articolo in rivista) (Prodotto della ricerca)
- Dynamical suppression of atomic peaks in resonant dissociative photoemission (Articolo in rivista) (Prodotto della ricerca)
- Photoelectron spectroscopy (PES) study of gas-phase 2,5-(2,2'-dithienyl)diethynyl-thiophene (TRIM): an experimental and theoretical study (Articolo in rivista) (Prodotto della ricerca)
- Peptide/TiO2 Surface Interaction: A Theoretical and Experimental Study on the Structure of Adsorbed ALA-GLU and ALA-LYS (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Inner-shell absorption spectroscopy of amino acids (Articolo in rivista) (Prodotto della ricerca)
- Theory and first principles calculations of dissociative resonant photoionization: The evolution of atomic peaks and holes (Articolo in rivista) (Prodotto della ricerca)
- Oxygen K-edge near edge X-ray absorption fine structures of O and OH overlayers on Pt(111) (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- The relativistic four-component static-exchange approximation for core excitation processes in molecules (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Constant-atomic-final-state filtering of dissociative states in the O1s->sigma* core excitation in O2 (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- 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 in rivista) (Prodotto della ricerca)
- A polarization propagator for X-ray spectra (Articolo in rivista) (Prodotto della ricerca)
- Complex excited dynamics around a plateau on a retinal-like potential surface: chaos, multi-exponential decays and quantum/classical differences (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- XPS, NEXAFS and theoretical study of phenylacetylene adsorbed on Cu(100) (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Experimental and theoretical study of resonant Auger decay of core-excited NO2 (Articolo in rivista) (Prodotto della ricerca)
- Quantum real wave-packet dynamics of the N(4S)+NO(X2Pi)->N2(X1Sigmag+)+O(3P) reaction on the ground and first excited triplet potential energy surfaces: Rate constants, cross sections, and product distributions (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Self-interaction-corrected time-dependent density-functional-theory calculations of x-ray-absorption spectra (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Electron transfer during the dissociation of CH3F+ produced by resonant photoemission following F 1s excitation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Electronic Doppler effect in resonant Auger decay of CO molecules upon excitation near a shake-up PI resonance (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- X-ray absorption and resonant Auger spectroscopy of O2 in the vicinity of the O 1s* resonance: Experiment and theory (Articolo in rivista) (Prodotto della ricerca)
- High resolution electronmomentum resolved ion coincidence spectroscopy (Articolo in rivista) (Prodotto della ricerca)
- PHENOMENOLOGICAL AND STATE COEFFICIENTS IN VISCOANELASTIC MEDIUM OF ORDER ONE (Comunicazione a convegno) (Prodotto della ricerca)
- Photoemission from amino acids in the gas phase (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Peptides adsorption on TiO2 and Au: Molecular organization investigated by NEXAFS, XPS and IR (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Binuclear transition metal complexes on gold: Molecular orientation by angular dependent NEXAFS spectroscopy (Articolo in rivista) (Prodotto della ricerca)
- Interface formation between C60 and diethynyl-Zn-porphyrinato investigated by SR-induced photoelectron and near-edge X-ray absorption (NEXAFS) spectroscopies (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Investigation of the amino acids glycine, proline and methionine by photoemission spectroscopy (Articolo in rivista) (Prodotto della ricerca)
- Core level study of alanine and threonine (Articolo in rivista) (Prodotto della ricerca)
- Core-shell photoabsorption and photoelectron spectra of gas-phase pentacene: experiment and theory (Articolo in rivista) (Prodotto della ricerca)
- An X-ray absorption study of glycine, methionine and proline (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- The umbrella motion of core-excited CH3 and CD3 methyl radicals (Articolo in rivista) (Prodotto della ricerca)
- Gas-phase photoemission investigation of diethynyl-thiophene: experiment and theory (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Electronic structure of copper phthalocyanine: An experimental and theoretical study of occupied and unoccupied levels (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Vibrational state dependence of beta and D asymmetry parameters: The case of the highest occupied molecular orbital photoelectron spectrum of methyl-oxirane (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Photoemission and the shape of amino acids (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Vibrationally resolved high-resolution NEXAFS and XPS spectra of phenanthrene and coronene (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Gas-phase photoemission investigation of diethynylthiophene: Experiment and theory (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)