List of works - Daniele Toffoli

3d photoionization along the xenon isoelectronic sequence

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

A hierarchy of potential energy surfaces constructed from energies and energy derivatives calculated on grids

scientific article published on 01 April 2009

A multicentric approach to the calculation of nondipolar effects in molecular photoemission

scientific article published on 01 June 2008

A virtual vibrational self-consistent-field method for efficient calculation of molecular vibrational partition functions and thermal effects on molecular properties

scientific article published on 01 May 2008

Ab initio potential energy and dipole moment surfaces of the F(-)(H2O) complex.

scientific article published on 30 April 2013

An efficient hybrid scheme for time dependent density functional theory

scientific article published on 01 May 2020

Appearance of Plasmons in Fullerenes

Automatic generation of potential energy and property surfaces of polyatomic molecules in normal coordinates.

scientific article published in November 2007

Bis(triisopropylsilylethynyl)pentacene/Au(111) Interface: Coupling, Molecular Orientation, and Thermal Stability

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

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

Correlation effects in B1s core-excited states of boronic-acid derivatives: An experimental and computational study

scientific article published on 01 October 2019

Cross-section and asymmetry-parameter calculations for the outer- and inner-valence photoionization of ethane

scientific article

Density functional theory for molecular multiphoton ionization in the perturbative regime

scientific article published on 01 October 2012

Effect of Platinum, Gold, and Potassium Additives on the Surface Chemistry of CdI2-Antitype Mo2C ⬇️

scientific article published on 15 November 2017

Electronic Structure Characterization of a Thiophene Benzo-Annulated Series of Common Building Blocks for Donor and Acceptor Compounds Studied by Gas Phase Photoelectron and Photoabsorption Synchrotron Spectroscopies

scientific article published on 25 October 2018

Electronic properties of the boroxine-gold interface: evidence of ultra-fast charge delocalization

scientific article published on 8 March 2017

Erratum: “Photoelectron trapping in N2O 7σ→kσ resonant ionization” [J. Chem. Phys. 123, 014307 (2005)]

scientific article

Extension of the Time-Dependent Density Functional Complex Polarizability Algorithm to Circular Dichroism: Implementation and Applications to Ag8 and Au38(SC2H4C6H5)24

Individual Component Map of Rotatory Strength and Rotatory Strength Density Plots As Analysis Tools of Circular Dichroism Spectra of Complex Systems

scientific article published on 28 June 2018

Molecular frame and recoil frame photoelectron angular distributions from dissociative photoionization of NO2

scientific article published on 01 February 2007

Near threshold photoionization of the ground and first excited states of C(2)

scientific article published on 01 April 2004

New Formulation and Implementation of Vibrational Self-Consistent Field Theory.

scientific article published in January 2010

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

article

Pd doping, conformational, and charge effects on the dichroic response of a monolayer protected Au38(SR)24 nanocluster

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

Photoelectron trapping in N2O 7σ→kσ resonant ionization

scientific article published on 01 July 2005

Photoionization Dynamics of the Tetraoxo Complexes OsO4 and RuO4

scientific article published on 28 April 2020

Photoionization cross section and angular distribution calculations of carbon tetrafluoride

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

Potential energy surfaces for vibrational structure calculations from a multiresolution adaptive density-guided approach: implementation and test calculations

scientific article published on 01 July 2009

Recent advances in molecular photoionization by density functional theory based approaches

S2p core level spectroscopy of short chain oligothiophenes.

scientific article published in December 2017

Shape and Feshbach resonances in inner-shell photodetachment of negative ions

scientific article

Shape resonances inK-shell photodetachment of small size-selected clusters: Experiment and theory

scientific article

Similarities and differences between cobalamins and cobaloximes. Accurate structural determination of methylcobalamin and of LiCl- and KCl-containing cyanocobalamins by synchrotron radiation.

scientific article

Symmetry- and multiplet-resolved N1s photoionization cross sections of the NO2 molecule

scientific article

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

The valence electronic structure and conformational flexibility of epichlorohydrin.

scientific article

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

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

Time dependent density functional study of the photoionization dynamics of SF6.

scientific article published in March 2006

Time-Resolved Excited-State Analysis of Molecular Electron Dynamics by TDDFT and Bethe–Salpeter Equation Formalisms

scientific article published on 06 September 2021

Tribology at the atomic scale with density functional theory

scientific article published in 2022

Using Electronic Energy Derivative Information in Automated Potential Energy Surface Construction for Vibrational Calculations

scientific article published on 01 October 2010

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

Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method.

scientific article published in April 2010

Vibrational contributions to indirect spin-spin coupling constants calculated via variational anharmonic approaches

scientific article published on 15 August 2008

List of works by Daniele Toffoli

3d photoionization along the xenon isoelectronic sequence

A hierarchy of potential energy surfaces constructed from energies and energy derivatives calculated on grids

A multicentric approach to the calculation of nondipolar effects in molecular photoemission

A virtual vibrational self-consistent-field method for efficient calculation of molecular vibrational partition functions and thermal effects on molecular properties

Ab initio potential energy and dipole moment surfaces of the F(-)(H2O) complex.

An efficient hybrid scheme for time dependent density functional theory

Appearance of Plasmons in Fullerenes

Automatic generation of potential energy and property surfaces of polyatomic molecules in normal coordinates.

Bis(triisopropylsilylethynyl)pentacene/Au(111) Interface: Coupling, Molecular Orientation, and Thermal Stability

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

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

Correlation effects in B1s core-excited states of boronic-acid derivatives: An experimental and computational study

Cross-section and asymmetry-parameter calculations for the outer- and inner-valence photoionization of ethane

Density functional theory for molecular multiphoton ionization in the perturbative regime

Effect of Platinum, Gold, and Potassium Additives on the Surface Chemistry of CdI2-Antitype Mo2C ⬇️

Electronic Structure Characterization of a Thiophene Benzo-Annulated Series of Common Building Blocks for Donor and Acceptor Compounds Studied by Gas Phase Photoelectron and Photoabsorption Synchrotron Spectroscopies

Electronic properties of the boroxine-gold interface: evidence of ultra-fast charge delocalization

Erratum: “Photoelectron trapping in N2O 7σ→kσ resonant ionization” [J. Chem. Phys. 123, 014307 (2005)]

Extension of the Time-Dependent Density Functional Complex Polarizability Algorithm to Circular Dichroism: Implementation and Applications to Ag8 and Au38(SC2H4C6H5)24

Individual Component Map of Rotatory Strength and Rotatory Strength Density Plots As Analysis Tools of Circular Dichroism Spectra of Complex Systems

Molecular frame and recoil frame photoelectron angular distributions from dissociative photoionization of NO2

Near threshold photoionization of the ground and first excited states of C(2)

New Formulation and Implementation of Vibrational Self-Consistent Field Theory.

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

Pd doping, conformational, and charge effects on the dichroic response of a monolayer protected Au38(SR)24 nanocluster

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

Photoelectron trapping in N2O 7σ→kσ resonant ionization

Photoionization Dynamics of the Tetraoxo Complexes OsO4 and RuO4

Photoionization cross section and angular distribution calculations of carbon tetrafluoride

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

Potential energy surfaces for vibrational structure calculations from a multiresolution adaptive density-guided approach: implementation and test calculations

Recent advances in molecular photoionization by density functional theory based approaches

S2p core level spectroscopy of short chain oligothiophenes.

Shape and Feshbach resonances in inner-shell photodetachment of negative ions

Shape resonances inK-shell photodetachment of small size-selected clusters: Experiment and theory

Similarities and differences between cobalamins and cobaloximes. Accurate structural determination of methylcobalamin and of LiCl- and KCl-containing cyanocobalamins by synchrotron radiation.

Symmetry- and multiplet-resolved N1s photoionization cross sections of the NO2 molecule

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

The valence electronic structure and conformational flexibility of epichlorohydrin.

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

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

Time dependent density functional study of the photoionization dynamics of SF6.

Time-Resolved Excited-State Analysis of Molecular Electron Dynamics by TDDFT and Bethe–Salpeter Equation Formalisms

Tribology at the atomic scale with density functional theory

Using Electronic Energy Derivative Information in Automated Potential Energy Surface Construction for Vibrational Calculations

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

Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method.

Vibrational contributions to indirect spin-spin coupling constants calculated via variational anharmonic approaches