Lista de obras - Francesco Tarantelli - Dominio Público Uruguay

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

artículo científico publicado en 2016

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

artículo científico publicado en 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.

artículo científico publicado en 2009

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

artículo científico publicado en 2014

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

artículo científico publicado en 1996

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

artículo científico publicado en 2011

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

artículo científico publicado en 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

artículo científico publicado en 1994

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

artículo científico publicado en 2010

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

artículo científico publicado en 2014

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

artículo científico publicado en 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

artículo científico publicado en 2015

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

artículo científico publicado en 2010

Autoionization widths by Stieltjes imaging applied to Lanczos pseudospectra

artículo científico publicado en 2011

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

artículo científico publicado en 2020

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

artículo científico publicado en 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

artículo científico publicado en 2011

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

artículo científico publicado en 2015

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

artículo científico publicado en 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

artículo científico publicado en 2005

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2004

Double photoionization of thiophene and bromine-substituted thiophenes

artículo científico publicado en 2008

Double vacancies in the cores of silane and tetrafluorosilane

artículo científico publicado en 1991

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

artículo científico publicado en 2005

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

artículo científico publicado en 2013

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

artículo científico publicado en 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.

artículo científico publicado en 2005

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

artículo científico publicado en 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.

artículo científico publicado en 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

artículo científico publicado en 2015

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.

artículo científico publicado en 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

artículo científico publicado en 2016

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

artículo científico publicado en 2014

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

artículo científico publicado en 2013

Ion pairing in cationic olefin-gold(I) complexes

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2018

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

artículo científico publicado en 2017

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

artículo científico publicado en 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

artículo científico publicado en 2012

Nuclear electric quadrupole moment of gold

artículo científico publicado en 2007

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2008

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

artículo científico publicado en 2020

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

artículo científico publicado en 2015

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

artículo científico publicado en 2011

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

artículo científico publicado en 2011

Revealing charge-transfer effects in gas-phase water chemistry

artículo científico publicado en 2012

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

artículo científico publicado en 2019

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

artículo científico publicado en 2014

Site-selected Auger electron spectroscopy of N2O

artículo científico publicado en 2006

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

artículo científico publicado en 2017

The Auger spectroscopy of pyrimidine and halogen-substituted pyrimidines

artículo científico publicado en 2008

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

artículo científico publicado en 2019

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

artículo científico publicado en 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

artículo científico publicado en 2013

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

artículo científico publicado en 2014

Triple ionization of carbon monoxide

scientific article published on 01 February 1996

Ultrafast Molecular Three-Electron Auger Decay.

artículo científico publicado en 2016

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

artículo científico publicado en 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

artículo científico publicado en 2016

Lista de obras de 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