List of works - Piero Decleva

3D mapping of photoemission from a single oriented H2O molecule

3d photoionization along the xenon isoelectronic sequence

scholarly article by Daniele Toffoli et al published 4 July 2003 in Journal of Physics B

A Multichannel Least-Squares B-Spline Approach to Molecular Photoionization: Theory, Implementation, and Applications within the Configuration-Interaction Singles Approximation

scientific article

A coupled-cluster study of photodetachment cross sections of closed-shell anions

scientific article

A study of the valence shell electronic states of pyridazine by photoabsorption spectroscopy and time-dependent density functional theory calculations

article published in 2013

A study of the valence shell electronic states of pyrimidine and pyrazine by photoabsorption spectroscopy and time-dependent density functional theory calculations

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

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

A study of the valence shell electronic structure of hexafluorobenzene using photoabsorption and photoelectron spectroscopy, and TDDFT calculations

article

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

article

Ab initio and density functional calculations of core excitation spectra of CO, H2CO and F2CO

Accurate local density photoionization cross sections byLCAO Stieltjes imaging approach

Acetylacetone photodynamics at a seeded free-electron laser.

scientific article published on 4 January 2018

Alignment-Dependent Ionization ofN2,O2, andCO2in Intense Laser Fields ⬇️

scientific article published on June 4, 2010

Angular Correlation Between B K-VV Auger Electrons ofBF3Molecules and Coincident Fragment Ions: Manifestation of the Difference Between the Angular Correlation and Molecular Frame Auger Electron Angular Distribution

scientific article published in Physical Review Letters

Appearance of Plasmons in Fullerenes

Attosecond Electron Dynamics in Molecules

scientific article

Attosecond electronic and nuclear quantum photodynamics of ozone monitored with time and angle resolved photoelectron spectra

scientific article (publication date: 7 November 2016)

Attosecond metrology of the two-dimensional charge distribution in molecules

scientific article published in 2024

Attosecond timing of electron emission from a molecular shape resonance

scientific article published on 31 July 2020

Branching ratio deviations from statistical behavior in core photoionization

scientific article published on 01 August 2005

C-C bond unsaturation degree in monosubstituted ferrocenes for molecular electronics investigated by a combined near-edge x-ray absorption fine structure, x-ray photoemission spectroscopy, and density functional theory approach

scientific article published in April 2012

Capturing Correlation Effects on Photoionization Dynamics

scientific article published on 13 July 2021

Charge migration induced by attosecond pulses in bio-relevant molecules

Chiral dichroism in bi-elliptical high-order harmonic generation

scientific article published on 28 February 2018

Circular dichroism in photoelectron spectroscopy of free chiral molecules: Experiment and theory on methyl-oxirane

Combined Surface-Hopping, Dyson Orbital, and B-Spline Approach for the Computation of Time-Resolved Photoelectron Spectroscopy Signals: The Internal Conversion in Pyrazine

scientific article published on 16 July 2021

Computational characterization of the HOMO-2 photoemission intensity oscillations in C60

Conformational Effects on Circular Dichroism in the Photoelectron Angular Distribution

Conformational effects in photoelectron circular dichroism of alaninol

scientific article

Conformational sensitivity in photoelectron circular dichroism of 3-methylcyclopentanone

scientific article published on 9 April 2013

Convergence of the density functional one-centre expansion for the molecular continuum: N 2 and (CH 3 ) 3 N

Convergence of the multicenter B-spline DFT approach for the continuum

Decay Channel Dependence of the Photoelectron Angular Distributions in Core-Level Ionization of Ne Dimers

scientific article published in Physical Review Letters

Decoherence, control and attosecond probing of XUV-induced charge migration in biomolecules. A theoretical outlook

scientific article published on 14 September 2016

Density functional calculations of excitation energies and oscillator strengths for and excitations and ionization potentials in carbonyl containing molecules

Density functional calculations of photoionization with an exchange-correlation potential with the correct asymptotic behaviour

Density functional calculations of valence and core photoionization of C6H6 with an exchange-correlation potential with the correct asymptotic behaviour

article

Density functional study on the circular dichroism of photoelectron angular distribution from chiral derivatives of oxirane

scientific article

Density functional theory for the photoionization dynamics of uracil

scientific article published on December 2007

Density functional-time-dependent local density approximation calculations of autoionization resonances in noble gases

article published in 1995

Diffraction effects in the Recoil-Frame Photoelectron Angular Distributions of Halomethanes

Direct observation of Young’s double-slit interferences in vibrationally resolved photoionization of diatomic molecules.

scientific article published on 15 April 2011

Dramatic response effects in the photoionization of the second-row hydrides: A time-dependent density functional investigation

article

Erratum: Strong Oscillations in Molecular Valence Photoemission Intensities [Phys. Rev. Lett.95, 263401 (2005)]

scientific article published in Physical Review Letters

Extensive study on the C 1s photoionization of CS2molecules by multi-coincidence velocity-map imaging spectrometry

Femtosecond photoelectron diffraction on laser-aligned molecules: Towards time-resolved imaging of molecular structure

article by Rebecca Boll et al published 6 December 2013 in Physical Review A

Femtosecond x-ray photoelectron diffraction on gas-phase dibromobenzene molecules

article by D Rolles et al published 10 June 2014 in Journal of Physics B

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

From double-slit interference to structural information in simple hydrocarbons

scientific article published on 03 September 2013

Giant correlation effects in the photoelectron spectrum of Ni(C3H5)2: clues from accurate calculation of ionization cross-sections

High energy oscillations in the valence photoionization partial cross-section of C60

article by Piero Decleva et al published November 2001 in Chemical Physics Letters

High resolution inner-shell spectroscopy and ab initio CI calculations on TiCl4 and isoelectronic moleculesElectronic supplementary information (ESI) available: All excitation energies and oscillator strengths for TiCl4, VOCl3, CrO2Cl2 and MnO3Cl, in

article

Imaging molecular structure through femtosecond photoelectron diffraction on aligned and oriented gas-phase molecules ⬇️

scientific article

LCAO density functional calculations of core binding energy shifts of large molecules

article

Measurement of Ne 1s and 1snl satellite photoelectron spectra near threshold

scientific article published on 01 June 1995

Molecular fragmentation as a way to reveal early electron dynamics induced by attosecond pulses

scientific article published in 2021

Molecular orbital description of core excitation spectra in transition metal compounds. An ab initio CI calcultaion on TiCl4 and isoelectronic molecules

Molecular photoionization cross sections by the local density LCAO Stieltjes imaging approach

Molecular-frame photoelectron angular distribution imaging studies of OCS S1s photoionization

article

Multiple-scattering calculations for 1s photoelectron angular distributions from single oriented molecules in the energy region above 50eV

Multireference Approach to Normal and Resonant Auger Spectra Based on the One-Center Approximation

scientific article published on 23 June 2022

N 1s photoelectron angular distributions from fixed-in-space NO2 molecules: Stereodynamics and symmetry considerations

article

New approach for a complete experiment: C1s photoionization in CO2molecules

article by T Teramoto et al published 3 August 2007 in Journal of Physics B

O1s photoionization dynamics in oriented NO2

article

Observation of charge migration in amino acids

Off-resonance photoemission dynamics studied by recoil frame F1s and C1s photoelectron angular distributions of CH3F.

scientific article published on January 2014

On the Accurate Description of Photoionization Dynamical Parameters

scientific article published on 6 May 2020

Origin of molecular orbital splitting of C60 on Al(110)

article published in 2004

Partial photoionization cross sections of C60 and C70: A gas versus adsorbed phase comparison

article

Perfluoro effects in the occupied and virtual valence orbitals of hexafluorobenzene

Photoabsorption and S 2p photoionization of the SF6 molecule: Resonances in the excitation energy range of 200–280 eV

Photoabsorption and photoionization dynamics study of silicon tetrafluoride in the framework of time-dependent density-functional theory

Photoelectron angular distributions from polarized Ne*atoms near threshold

Photoelectron circular dichroism of isopropanolamine

Photoelectron diffraction in methane probed via vibrationally resolved inner-valence photoionization cross-section ratios

scientific article published on 08 January 2016

Photoelectron spectroscopy and circular dichroism of a chiral metal–organic complex

Photoionization cross section and angular distribution calculations of carbon tetrafluoride

Photoionization of C60 by large scale one-center density functional explicit continuum wave-function

article

Photoionization of CH4, SiH4, BH3 and AlH3 by the B-spline one-centre expansion density functional method

article published in 1999

Photoionization of M@C60 (M=Li, Na, K) by large-scale one-centre density functional explicit continuum wave-function

article published in 1999

Photoionization of [(η-C[sub 6]H[sub 6])[sub 2]Cr] with the explicit continuum B-spline density-functional method

article

Photoionization of first and second row hydrides by the B-spline one-centre expansion density functional method

article by Mauro Stener et al published June 1998 in Journal of Electron Spectroscopy and Related Phenomena

Photoionization of furan from the ground and excited electronic states

scientific article

Photoionization of mercury: A relativistic time-dependent density-functional-theory approach

Photoionization of zinc by TDLDA calculations

Probing gaseous molecular structure by molecular-frame photoelectron angular distributions

scientific article published on 01 September 2019

Recent advances in molecular photoionization by density functional theory based approaches

Recoil frame photoelectron angular distributions in core O 1s ionization of H2CO

Recoil frame photoelectron angular distributions of BF3: a sensitive probe of the shape resonance in the F 1s continuum.

scientific article published in February 2012

Resonant Circular Dichroism of Chiral Metal-Organic Complex

scientific article published in Physical Review Letters

Response function study of CO photoionization: ab initio SCF and density functional results

article

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

Satellites of the 2s and 2p XPS spectra of TiCl4

scientific article published on 01 January 1994

Selecting core-hole localization or delocalization in CS2 by photofragmentation dynamics

scientific article published in Nature Communications

Single-active-electron approximation for describing molecules in ultrashort laser pulses and its application to molecular hydrogen

article by Manohar Awasthi et al published 3 June 2008 in Physical Review A

Site-specific photoemission dynamics of N2O molecules probed by fixed-molecule core-level photoelectron angular distributions

article

Spin-orbit relativistic calculations of the core excitation spectra of SO2

Spin–orbit relativistic time dependent density functional theory calculations for the description of core electron excitations: TiCl4 case study

Strong field ionization to multiple electronic states in water

scientific article published on 17 August 2011

Strong oscillations in molecular valence photoemission intensities

scientific article published in December 2005

Strong-field control and enhancement of chiral response in bi-elliptical high-order harmonic generation: an analytical model

scientific article published on 30 May 2018

Sub-4-fs Charge Migration in Phenylalanine

Synthetic chiral light for efficient control of chiral light–matter interaction

scientific article published on 28 October 2019

TDLDA calculations of photoionization cross-section and asymmetry parameter profiles of alkaline-earth atoms

The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry

scientific article published in 2023

The Role of Charge−Charge Correlations and Covalent Bonding in the Electronic Structure of Adsorbed C60: C60/Al

The dipole and non-dipole parameters of the N K shell of the N2 molecule up to 80 eV above threshold

The role of exchange and correlation in time-dependent density-functional theory for photoionization

article published in 2001

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

scientific article

The valence electronic structure and conformational flexibility of epichlorohydrin

scientific article

Theoretical Study of Photoionization Processes in Fe(C5H5)2

article published in 2001

Theoretical description of the NEXAFS Cl 1s and 2p spectra of ClF and ClF3

Theoretical study of resonances in the metal core photoionization of M@C60(M = Li, Na, K)

article published in 1999

Theoretical study of the Cl1s and 2p near edge photoabsorption spectra of HCl by accurate ab-initio configuration interaction and density functional approaches

Theoretical study of the excited and continuum states in the NEXAFS regions of Cl2

Theoretical study of the photoionization shape resonances of cobaltocene and nickelocene

article

Theoretical study of the valence and core photoemission spectra of C60

Theoretical study of ultrafast x-ray photoelectron diffraction from molecules undergoing photodissociation

scientific article published on 01 March 2018

Theoretical study on the circular dichroism in core and valence photoelectron angular distributions of camphor enantiomers

scientific article published in January 2006

Time Dependent Density Functional Theory description of giant resonances in transition metal complexes: The photoionization dynamics of Cr(CO)6

article

Time dependent density functional photoionization of CH4, NH3, H2O and HF

Time dependent density functional study of the symmetry resolved N 1s photoionization in N2

Time-Dependent Density Functional Theory Calculations of Ligand K Edge and Metal L Edge X-ray Absorption of a Series of Oxomolybdenum Complexes

article

Time-dependent density functional calculations of molecular photoionization cross sections: N2 and PH3

Time-dependent density-functional theory for molecular photoionization with noniterative algorithm and multicenter B-spline basis set: CS2 and C6H6 case studies

Ultrafast Charge Dynamics Induced by XUV Attosecond Pulses in Bio-relevant Molecules

article published in 2016

Ultrafast Charge Dynamics in an Amino Acid Induced by Attosecond Pulses

Ultrafast charge dynamics in glycine induced by attosecond pulses

scientific article published on 20 June 2017

Valence and core photoemission in M@C60(M = Be, Mg, Ca)

Valence and core photoionization dynamics of acetylene by TD-DFT continuum approach

article

Valence photoionization dynamics in circular dichroism of chiral free molecules: the methyl-oxirane.

scientific article published in June 2005

Valence photoionization of C6H6 by the B-spline one-centre expansion density functional method

Valence-shell photoelectron circular dichroism of ruthenium( iii )-tris-(acetylacetonato) gas-phase enantiomers

scientific article published in 2021

Vibrationally Resolved B 1s Photoionization Cross Section of BF3.

scientific article published on 12 March 2015

List of works by Piero Decleva

3D mapping of photoemission from a single oriented H2O molecule

3d photoionization along the xenon isoelectronic sequence

A Multichannel Least-Squares B-Spline Approach to Molecular Photoionization: Theory, Implementation, and Applications within the Configuration-Interaction Singles Approximation

A coupled-cluster study of photodetachment cross sections of closed-shell anions

A study of the valence shell electronic states of pyridazine by photoabsorption spectroscopy and time-dependent density functional theory calculations

A study of the valence shell electronic states of pyrimidine and pyrazine by photoabsorption spectroscopy and time-dependent density functional theory calculations

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

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

A study of the valence shell electronic structure of hexafluorobenzene using photoabsorption and photoelectron spectroscopy, and TDDFT calculations

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

Ab initio and density functional calculations of core excitation spectra of CO, H2CO and F2CO

Accurate local density photoionization cross sections byLCAO Stieltjes imaging approach

Acetylacetone photodynamics at a seeded free-electron laser.

Alignment-Dependent Ionization ofN2,O2, andCO2in Intense Laser Fields ⬇️

Angular Correlation Between B K-VV Auger Electrons ofBF3Molecules and Coincident Fragment Ions: Manifestation of the Difference Between the Angular Correlation and Molecular Frame Auger Electron Angular Distribution

Appearance of Plasmons in Fullerenes

Attosecond Electron Dynamics in Molecules

Attosecond electronic and nuclear quantum photodynamics of ozone monitored with time and angle resolved photoelectron spectra

Attosecond metrology of the two-dimensional charge distribution in molecules

Attosecond timing of electron emission from a molecular shape resonance

Branching ratio deviations from statistical behavior in core photoionization

C-C bond unsaturation degree in monosubstituted ferrocenes for molecular electronics investigated by a combined near-edge x-ray absorption fine structure, x-ray photoemission spectroscopy, and density functional theory approach

Capturing Correlation Effects on Photoionization Dynamics

Charge migration induced by attosecond pulses in bio-relevant molecules

Chiral dichroism in bi-elliptical high-order harmonic generation

Circular dichroism in photoelectron spectroscopy of free chiral molecules: Experiment and theory on methyl-oxirane

Combined Surface-Hopping, Dyson Orbital, and B-Spline Approach for the Computation of Time-Resolved Photoelectron Spectroscopy Signals: The Internal Conversion in Pyrazine

Computational characterization of the HOMO-2 photoemission intensity oscillations in C60

Conformational Effects on Circular Dichroism in the Photoelectron Angular Distribution

Conformational effects in photoelectron circular dichroism of alaninol

Conformational sensitivity in photoelectron circular dichroism of 3-methylcyclopentanone

Convergence of the density functional one-centre expansion for the molecular continuum: N 2 and (CH 3 ) 3 N

Convergence of the multicenter B-spline DFT approach for the continuum

Decay Channel Dependence of the Photoelectron Angular Distributions in Core-Level Ionization of Ne Dimers

Decoherence, control and attosecond probing of XUV-induced charge migration in biomolecules. A theoretical outlook

Density functional calculations of excitation energies and oscillator strengths for and excitations and ionization potentials in carbonyl containing molecules

Density functional calculations of photoionization with an exchange-correlation potential with the correct asymptotic behaviour

Density functional calculations of valence and core photoionization of C6H6 with an exchange-correlation potential with the correct asymptotic behaviour

Density functional study on the circular dichroism of photoelectron angular distribution from chiral derivatives of oxirane

Density functional theory for the photoionization dynamics of uracil

Density functional-time-dependent local density approximation calculations of autoionization resonances in noble gases

Diffraction effects in the Recoil-Frame Photoelectron Angular Distributions of Halomethanes

Direct observation of Young’s double-slit interferences in vibrationally resolved photoionization of diatomic molecules.

Dramatic response effects in the photoionization of the second-row hydrides: A time-dependent density functional investigation

Erratum: Strong Oscillations in Molecular Valence Photoemission Intensities [Phys. Rev. Lett.95, 263401 (2005)]

Extensive study on the C 1s photoionization of CS2molecules by multi-coincidence velocity-map imaging spectrometry

Femtosecond photoelectron diffraction on laser-aligned molecules: Towards time-resolved imaging of molecular structure

Femtosecond x-ray photoelectron diffraction on gas-phase dibromobenzene molecules

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

From double-slit interference to structural information in simple hydrocarbons

Giant correlation effects in the photoelectron spectrum of Ni(C3H5)2: clues from accurate calculation of ionization cross-sections

High energy oscillations in the valence photoionization partial cross-section of C60

High resolution inner-shell spectroscopy and ab initio CI calculations on TiCl4 and isoelectronic moleculesElectronic supplementary information (ESI) available: All excitation energies and oscillator strengths for TiCl4, VOCl3, CrO2Cl2 and MnO3Cl, in

Imaging molecular structure through femtosecond photoelectron diffraction on aligned and oriented gas-phase molecules ⬇️

LCAO density functional calculations of core binding energy shifts of large molecules

Measurement of Ne 1s and 1snl satellite photoelectron spectra near threshold

Molecular fragmentation as a way to reveal early electron dynamics induced by attosecond pulses

Molecular orbital description of core excitation spectra in transition metal compounds. An ab initio CI calcultaion on TiCl4 and isoelectronic molecules

Molecular photoionization cross sections by the local density LCAO Stieltjes imaging approach

Molecular-frame photoelectron angular distribution imaging studies of OCS S1s photoionization

Multiple-scattering calculations for 1s photoelectron angular distributions from single oriented molecules in the energy region above 50eV

Multireference Approach to Normal and Resonant Auger Spectra Based on the One-Center Approximation

N 1s photoelectron angular distributions from fixed-in-space NO2 molecules: Stereodynamics and symmetry considerations

New approach for a complete experiment: C1s photoionization in CO2molecules

O1s photoionization dynamics in oriented NO2

Observation of charge migration in amino acids

Off-resonance photoemission dynamics studied by recoil frame F1s and C1s photoelectron angular distributions of CH3F.

On the Accurate Description of Photoionization Dynamical Parameters

Origin of molecular orbital splitting of C60 on Al(110)

Partial photoionization cross sections of C60 and C70: A gas versus adsorbed phase comparison

Perfluoro effects in the occupied and virtual valence orbitals of hexafluorobenzene

Photoabsorption and S 2p photoionization of the SF6 molecule: Resonances in the excitation energy range of 200–280 eV

Photoabsorption and photoionization dynamics study of silicon tetrafluoride in the framework of time-dependent density-functional theory

Photoelectron angular distributions from polarized Ne*atoms near threshold

Photoelectron circular dichroism of isopropanolamine

Photoelectron diffraction in methane probed via vibrationally resolved inner-valence photoionization cross-section ratios

Photoelectron spectroscopy and circular dichroism of a chiral metal–organic complex

Photoionization cross section and angular distribution calculations of carbon tetrafluoride

Photoionization of C60 by large scale one-center density functional explicit continuum wave-function