List of works - Francesco Tarantelli

13 C NMR Spectroscopy of N-Heterocyclic Carbenes Can Selectively Probe σ Donation in Gold(I) Complexes.

scientific article

A combined NMR/DFT study on the ion pair structure of [(PR1(2)R2)Au(η2-3-hexyne)]BF4 complexes.

scientific article published in March 2013

A phosphine gold(I) pi-alkyne complex: tuning the metal-alkyne bond character and counterion position by the choice of the ancillary ligand

scientific article published on 01 April 2010

A photoelectron and double photoionization study of the valence electronic structure of 1,4-bromofluorobenzene.

scientific article published in November 2009

A quantitative view of charge transfer in the hydrogen bond: the water dimer case

scientific article published on 08 July 2014

Ab initio block-Lanczos calculation of the Auger spectra of SiF4: Strong two-hole localization effects and foreign imaging

scientific article published on 01 April 1996

Ab initio interatomic decay widths of excited states by applying Stieltjes imaging to Lanczos pseudospectra

scientific article published on 01 March 2011

Ab initio molecular dynamics simulations of elimination reactions in water solution: exploring the borderline region between the E1cb and E2 reaction mechanisms

scientific article published in June 2006

Advances in Charge Displacement Analysis

scientific article published on 12 February 2016

Aggregation state effects in Auger spectroscopy: The fluorine KLL spectrum of KF

scientific article published on 01 January 1994

An Efficient Parallel All-Electron Four-Component Dirac-Kohn-Sham Program Using a Distributed Matrix Approach

scientific article published in February 2010

An ab Initio Benchmark and DFT Validation Study on Gold(I)-Catalyzed Hydroamination of Alkynes

scientific article published on 18 February 2014

An experimental and theoretical study of double photoionization of CF4 using time-of-flight photoelectron-photoelectron (photoion-photoion) coincidence spectroscopy

scientific article published on 01 November 2006

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

Anomalous ligand effect in gold(I)-catalyzed intramolecular hydroamination of alkynes

scientific article published on 04 March 2015

Auger electron angular distribution of double core-hole states in the molecular reference frame.

scientific article

Autoionization widths by Stieltjes imaging applied to Lanczos pseudospectra

scientific article published on 01 January 2011

BERTHA: Implementation of a four-component Dirac-Kohn-Sham relativistic framework

scientific article published on 01 April 2020

Catching the role of anisotropic electronic distribution and charge transfer in halogen bonded complexes of noble gases.

scientific article published on May 2015

Charge-displacement analysis for excited states

scientific article published on 01 February 2014

Charge-displacement analysis of the interaction in the ammonia-noble gas complexes

scientific article published on 07 December 2011

Charge-displacement analysis via natural orbitals for chemical valence: Charge transfer effects in coordination chemistry

scientific article published on 01 February 2015

Charge-transfer energy in the water-hydrogen molecular aggregate revealed by molecular-beam scattering experiments, charge displacement analysis, and ab initio calculations

scientific article published on 01 September 2010

Chemical Bond Mechanism for Helium Revealed by Electronic Excitation

scientific article published on 18 July 2019

Complete valence double photoionization of SF6

scientific article published on 01 April 2005

Computational strategies for a four-component Dirac-Kohn-Sham program: implementation and first applications

scientific article published on 01 May 2005

Core hole screening in chemisorption systems: Role of metal-adsorbate pi --> pi * charge transfer

scientific article published on 01 October 1996

Dioxygen insertion into the gold(i)–hydride bond: spin orbit coupling effects in the spotlight for oxidative addition

scientific article published on 25 July 2016

Disentanglement of donation and back-donation effects on experimental observables: a case study of gold-ethyne complexes

scientific article published on 05 September 2013

Double core-hole production in N2: beating the Auger clock

scientific article published on 20 August 2010

Double ionization of fluorinated benzenes: hole localization and delocalization effects

scientific article published on 01 January 2004

Double photoionization of thiophene and bromine-substituted thiophenes

scientific article

Double vacancies in the cores of silane and tetrafluorosilane

scientific article published on 01 July 1991

Effects of nuclear dynamics in the low-kinetic-energy Auger spectra of CO and CO2

scientific article published on 01 December 2005

Efficient Parallel All-Electron Four-Component Dirac-Kohn-Sham Program Using a Distributed Matrix Approach II.

scientific article published on 27 November 2013

Electron density fitting for the Coulomb problem in relativistic density-functional theory

scientific article published in March 2006

Evidence of a borderline region between E1cb and E2 elimination reaction mechanisms: a combined experimental and theoretical study of systems activated by the pyridine ring.

scientific article

Experimental Evidence of Chemical Components in the Bonding of Helium and Neon with Neutral Molecules

article

Experimental and theoretical evidence of charge transfer in weakly bound complexes of water

scientific article published on 08 September 2009

Foreign imaging in Auger spectroscopy: The Si 2p spectrum of silicon tetrafluoride

scientific article published on 01 July 1993

Helium Accepts Back-Donation In Highly Polar Complexes: New Insights into the Weak Chemical Bond.

scientific article published on 21 June 2017

How π back-donation quantitatively controls the CO stretching response in classical and non-classical metal carbonyl complexes† †Electronic supplementary information (ESI) available: Additional figures and DFT-optimized XYZ geometries for all the co

scientific article

Hydration and alkoxylation of alkynes catalyzed by NHC–Au–OTf

Implementation and use of a direct, partially integral-driven non-Dyson propagator method for molecular ionization.

scientific article published in April 2009

Insight into the halogen-bond nature of noble gas-chlorine systems by molecular beam scattering experiments, ab initio calculations and charge displacement analysis

scientific article published on 01 April 2019

Interaction of O2 with CH4, CF4, and CCl4 by Molecular Beam Scattering Experiments and Theoretical Calculations

scientific article

Intermolecular interaction in the H2S-H2 complex: molecular beam scattering experiments and ab-inito calculations

scientific article published on 25 April 2014

Intermolecular interaction in the NH3-H2 and H2O-H2 complexes by molecular beam scattering experiments: the role of charge transfer.

scientific article published on 12 November 2013

Ion pairing in cationic olefin-gold(I) complexes

scientific article published in March 2009

Leading Interaction Components in the Structure and Reactivity of Noble Gases Compounds

scientific article published on 20 May 2020

Ligand Effect on Bonding in Gold(III) Carbonyl Complexes

scientific article published on 09 May 2018

Many-body calculation of the valence photoemission spectrum of Cr(CO)6

scientific article published on 01 January 1992

Modelling Charge Transfer in Weak Chemical Bonds: Insights from the Chemistry of Helium

scientific article published on 19 April 2018

Modulating the Bonding Properties of N-Heterocyclic Carbenes (NHCs): A Systematic Charge-Displacement Analysis

scientific article published on 3 April 2017

Molecular photoionization cross sections by Stieltjes-Chebyshev moment theory applied to Lanczos pseudospectra.

scientific article published in February 2009

Molecular-beam study of the ammonia-noble gas systems: characterization of the isotropic interaction and insights into the nature of the intermolecular potential

scientific article published on 01 November 2011

Multiphoton ionization as a clock to reveal molecular dynamics with intense short x-ray free electron laser pulses

scientific article published on 26 December 2012

Nuclear electric quadrupole moment of gold

scientific article published on 01 February 2007

Observing Femtosecond Fragmentation Using Ultrafast X-ray-Induced Auger Spectra

scientific article published in July 2017

On the Dewar-Chatt-Duncanson Model for Catalytic Gold(I) Complexes

article

On the doubly ionized states of Ar2 and their intra- and interatomic decay to Ar2 3+

scientific article published on 01 January 2008

On the interatomic electronic processes following Auger decay in neon dimer

scientific article published on 01 August 2008

Penning ionization of N2O molecules by He(2(3,1)S) and Ne(3P2,0) metastable atoms: a crossed beam study

scientific article published on 01 April 2005

Penning ionization of N2O molecules by He(2(3,1)S) and Ne(3P2,0) metastable atoms: theoretical considerations about the intermolecular interactions

scientific article published on 01 April 2005

Poisson-transformed density fitting in relativistic four-component Dirac-Kohn-Sham theory

scientific article published in March 2008

PyBERTHART: A Relativistic Real-Time Four-Component TDDFT Implementation Using Prototyping Techniques Based on Python

scientific article published on 09 March 2020

Quantitative assessment of the carbocation/carbene character of the gold-carbene bond.

scientific article published on July 2015

Radiationless decay in the region of the 2t2g and 4eg resonances in SF6

scientific article published on 01 March 2011

Recent advances and perspectives in four-component Dirac-Kohn-Sham calculations.

scientific article published on 13 June 2011

Revealing charge-transfer effects in gas-phase water chemistry

scientific article published on 09 July 2012

Selective Emergence of the Halogen Bond in Ground and Excited States of Noble-Gas-Chlorine Systems

scientific article published on 20 February 2019

Selectively measuring π back-donation in gold(I) complexes by NMR spectroscopy

scientific article published on 12 December 2014

Site-selected Auger electron spectroscopy of N2O

scientific article published on 01 August 2006

Spin-Forbidden Reactions: Adiabatic Transition States Using Spin-Orbit Coupled Density Functional Theory

scientific article published on 31 October 2017

The Auger spectroscopy of pyrimidine and halogen-substituted pyrimidines

scientific article

The Chemical Bond and s-d Hybridization in Coinage Metal(I) Cyanides

scientific article published on 09 August 2019

The Chemical Bond between Au(I) and the Noble Gases. Comparative Study of NgAuF and NgAu+(Ng = Ar, Kr, Xe) by Density Functional and Coupled Cluster Methods

article

The Electronic Structure of Alkali Aurides. A Four-Component Dirac−Kohn−Sham Study

article published in 2006

The Halogen-Bond Nature in Noble Gas-Dihalogen Complexes from Scattering Experiments and Ab Initio Calculations

scientific article published on 23 November 2019

The gold(iii)-CO bond: a missing piece in the gold carbonyl complex landscape

scientific article published on 20 January 2017

The ligand effect on the oxidative addition of dioxygen to gold(i)–hydride complexes

article

Total molecular photoionization cross-sections by algebraic diagrammatic construction-Stieltjes-Lanczos method: benchmark calculations

scientific article published on 01 October 2013

Total photoionization cross-sections of excited electronic states by the algebraic diagrammatic construction-Stieltjes-Lanczos method

scientific article published on 01 May 2014

Triple ionization of carbon monoxide

scientific article published on 01 February 1996

Ultrafast Molecular Three-Electron Auger Decay.

scientific article published on 19 February 2016

Unexpected anion effect in the alkoxylation of alkynes catalyzed by N-heterocyclic carbene (NHC) cationic gold complexes

scientific article published on 26 September 2014

Unraveling the Anion/Ligand Interplay in the Reaction Mechanism of Gold(I)-Catalyzed Alkoxylation of Alkynes

π Activation of Alkynes in Homogeneous and Heterogeneous Gold Catalysis

scientific article published on 11 May 2016

List of works by Francesco Tarantelli

13 C NMR Spectroscopy of N-Heterocyclic Carbenes Can Selectively Probe σ Donation in Gold(I) Complexes.

A combined NMR/DFT study on the ion pair structure of [(PR1(2)R2)Au(η2-3-hexyne)]BF4 complexes.

A phosphine gold(I) pi-alkyne complex: tuning the metal-alkyne bond character and counterion position by the choice of the ancillary ligand

A photoelectron and double photoionization study of the valence electronic structure of 1,4-bromofluorobenzene.

A quantitative view of charge transfer in the hydrogen bond: the water dimer case

Ab initio block-Lanczos calculation of the Auger spectra of SiF4: Strong two-hole localization effects and foreign imaging

Ab initio interatomic decay widths of excited states by applying Stieltjes imaging to Lanczos pseudospectra

Ab initio molecular dynamics simulations of elimination reactions in water solution: exploring the borderline region between the E1cb and E2 reaction mechanisms

Advances in Charge Displacement Analysis

Aggregation state effects in Auger spectroscopy: The fluorine KLL spectrum of KF

An Efficient Parallel All-Electron Four-Component Dirac-Kohn-Sham Program Using a Distributed Matrix Approach

An ab Initio Benchmark and DFT Validation Study on Gold(I)-Catalyzed Hydroamination of Alkynes

An experimental and theoretical study of double photoionization of CF4 using time-of-flight photoelectron-photoelectron (photoion-photoion) coincidence spectroscopy

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

Anomalous ligand effect in gold(I)-catalyzed intramolecular hydroamination of alkynes

Auger electron angular distribution of double core-hole states in the molecular reference frame.

Autoionization widths by Stieltjes imaging applied to Lanczos pseudospectra

BERTHA: Implementation of a four-component Dirac-Kohn-Sham relativistic framework

Catching the role of anisotropic electronic distribution and charge transfer in halogen bonded complexes of noble gases.

Charge-displacement analysis for excited states

Charge-displacement analysis of the interaction in the ammonia-noble gas complexes

Charge-displacement analysis via natural orbitals for chemical valence: Charge transfer effects in coordination chemistry

Charge-transfer energy in the water-hydrogen molecular aggregate revealed by molecular-beam scattering experiments, charge displacement analysis, and ab initio calculations

Chemical Bond Mechanism for Helium Revealed by Electronic Excitation

Complete valence double photoionization of SF6

Computational strategies for a four-component Dirac-Kohn-Sham program: implementation and first applications

Core hole screening in chemisorption systems: Role of metal-adsorbate pi --> pi * charge transfer

Dioxygen insertion into the gold(i)–hydride bond: spin orbit coupling effects in the spotlight for oxidative addition

Disentanglement of donation and back-donation effects on experimental observables: a case study of gold-ethyne complexes

Double core-hole production in N2: beating the Auger clock

Double ionization of fluorinated benzenes: hole localization and delocalization effects

Double photoionization of thiophene and bromine-substituted thiophenes

Double vacancies in the cores of silane and tetrafluorosilane

Effects of nuclear dynamics in the low-kinetic-energy Auger spectra of CO and CO2

Efficient Parallel All-Electron Four-Component Dirac-Kohn-Sham Program Using a Distributed Matrix Approach II.

Electron density fitting for the Coulomb problem in relativistic density-functional theory

Evidence of a borderline region between E1cb and E2 elimination reaction mechanisms: a combined experimental and theoretical study of systems activated by the pyridine ring.

Experimental Evidence of Chemical Components in the Bonding of Helium and Neon with Neutral Molecules

Experimental and theoretical evidence of charge transfer in weakly bound complexes of water

Foreign imaging in Auger spectroscopy: The Si 2p spectrum of silicon tetrafluoride

Helium Accepts Back-Donation In Highly Polar Complexes: New Insights into the Weak Chemical Bond.

How π back-donation quantitatively controls the CO stretching response in classical and non-classical metal carbonyl complexes† †Electronic supplementary information (ESI) available: Additional figures and DFT-optimized XYZ geometries for all the co

Hydration and alkoxylation of alkynes catalyzed by NHC–Au–OTf

Implementation and use of a direct, partially integral-driven non-Dyson propagator method for molecular ionization.

Insight into the halogen-bond nature of noble gas-chlorine systems by molecular beam scattering experiments, ab initio calculations and charge displacement analysis

Interaction of O2 with CH4, CF4, and CCl4 by Molecular Beam Scattering Experiments and Theoretical Calculations

Intermolecular interaction in the H2S-H2 complex: molecular beam scattering experiments and ab-inito calculations

Intermolecular interaction in the NH3-H2 and H2O-H2 complexes by molecular beam scattering experiments: the role of charge transfer.

Ion pairing in cationic olefin-gold(I) complexes

Leading Interaction Components in the Structure and Reactivity of Noble Gases Compounds

Ligand Effect on Bonding in Gold(III) Carbonyl Complexes

Many-body calculation of the valence photoemission spectrum of Cr(CO)6

Modelling Charge Transfer in Weak Chemical Bonds: Insights from the Chemistry of Helium

Modulating the Bonding Properties of N-Heterocyclic Carbenes (NHCs): A Systematic Charge-Displacement Analysis

Molecular photoionization cross sections by Stieltjes-Chebyshev moment theory applied to Lanczos pseudospectra.

Molecular-beam study of the ammonia-noble gas systems: characterization of the isotropic interaction and insights into the nature of the intermolecular potential

Multiphoton ionization as a clock to reveal molecular dynamics with intense short x-ray free electron laser pulses

Nuclear electric quadrupole moment of gold

Observing Femtosecond Fragmentation Using Ultrafast X-ray-Induced Auger Spectra

On the Dewar-Chatt-Duncanson Model for Catalytic Gold(I) Complexes

On the doubly ionized states of Ar2 and their intra- and interatomic decay to Ar2 3+

On the interatomic electronic processes following Auger decay in neon dimer

Penning ionization of N2O molecules by He*(2(3,1)S) and Ne*(3P2,0) metastable atoms: a crossed beam study

Penning ionization of N2O molecules by He*(2(3,1)S) and Ne*(3P2,0) metastable atoms: theoretical considerations about the intermolecular interactions

Poisson-transformed density fitting in relativistic four-component Dirac-Kohn-Sham theory

PyBERTHART: A Relativistic Real-Time Four-Component TDDFT Implementation Using Prototyping Techniques Based on Python

Quantitative assessment of the carbocation/carbene character of the gold-carbene bond.

Radiationless decay in the region of the 2t2g and 4eg resonances in SF6

Recent advances and perspectives in four-component Dirac-Kohn-Sham calculations.

Revealing charge-transfer effects in gas-phase water chemistry

Selective Emergence of the Halogen Bond in Ground and Excited States of Noble-Gas-Chlorine Systems

Selectively measuring π back-donation in gold(I) complexes by NMR spectroscopy

Site-selected Auger electron spectroscopy of N2O

Spin-Forbidden Reactions: Adiabatic Transition States Using Spin-Orbit Coupled Density Functional Theory

The Auger spectroscopy of pyrimidine and halogen-substituted pyrimidines

The Chemical Bond and s-d Hybridization in Coinage Metal(I) Cyanides

The Chemical Bond between Au(I) and the Noble Gases. Comparative Study of NgAuF and NgAu+(Ng = Ar, Kr, Xe) by Density Functional and Coupled Cluster Methods

The Electronic Structure of Alkali Aurides. A Four-Component Dirac−Kohn−Sham Study

The Halogen-Bond Nature in Noble Gas-Dihalogen Complexes from Scattering Experiments and Ab Initio Calculations

Penning ionization of N2O molecules by He(2(3,1)S) and Ne(3P2,0) metastable atoms: a crossed beam study

Penning ionization of N2O molecules by He(2(3,1)S) and Ne(3P2,0) metastable atoms: theoretical considerations about the intermolecular interactions