List of works - Leonardo Belpassi

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

scientific article published on 08 July 2014

Advances in Charge Displacement Analysis

scientific article published on 12 February 2016

Alkyne Activation with Gold(III) Complexes: A Quantitative Assessment of the Ligand Effect by Charge-Displacement Analysis

scientific article published on 18 February 2019

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 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

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

scientific article published on 01 April 2020

Back-Donation in High-Valent d0 Metal Complexes: Does It Exist? The Case of NbV.

scientific article

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

scientific article published on May 2015

Cationic Gold(I) Diarylallenylidene Complexes: Bonding Features and Ligand Effects

scientific article published on 13 June 2019

Charge Displacement Analysis-A Tool to Theoretically Characterize the Charge Transfer Contribution of Halogen Bonds

scientific article published on 11 January 2020

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 in the four-component relativistic framework.

scientific article published on 31 January 2018

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

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

scientific article published on 01 May 2005

Density Relaxation in Time-Dependent Density Functional Theory: Combining Relaxed Density Natural Orbitals and Multireference Perturbation Theories for an Improved Description of Excited States

scientific article published in September 2014

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

Efficient Computation of Geometries for Gold Complexes

scientific article published in 2021

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

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

Fluorinated beta-diketonate diglyme lanthanide complexes as new second-order nonlinear optical chromophores: the role of f electrons in the dipolar and octupolar contribution to quadratic hyperpolarizability.

scientific article published in April 2010

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

Full Parallel Implementation of an All-Electron Four-Component Dirac-Kohn-Sham Program

scientific article published in September 2014

Gold-superheavy-element interaction in diatomics and cluster adducts: A combined four-component Dirac-Kohn-Sham/charge-displacement study

scientific article

Ground and excited electronic states of AuH2via detachment energies on AuH2- using state-of-the-art relativistic calculations

scientific article published on 18 November 2020

H2O-CH4 and H2S-CH4 complexes: a direct comparison through molecular beam experiments and ab initio calculations

scientific article published on 2 November 2015

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

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

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-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

Nuclear electric quadrupole moment of gold

scientific article published on 01 February 2007

Oligothiophenes nano-organized on a cyclotetrasiloxane scaffold as a model of a silica-bound monolayer: evidence for intramolecular excimer formation

scientific article published in November 2009

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

article

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

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

Spectroscopic/Bond Property Relationship in Group 11 Dihydrides via Relativistic Four-Component Methods

scientific article published on 02 December 2020

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

scientific article published on 31 October 2017

Spin-Forbidden Reactivity of Transition Metal Oxo Species: Exploring the Potential Energy Surfaces

scientific article published on 18 February 2020

Spin-orbit coupling is the key to unraveling intriguing features of the halogen bond involving astatine

scientific article published on 08 January 2020

Spin-resolved charge displacement analysis as an intuitive tool for the evaluation of cPCET and HAT scenarios

scientific article published on 10 September 2020

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 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

Ubiquity of cis-Halide → Isocyanide Direct Interligand Interaction in Organometallic Complexes

scientific article published on 15 November 2018

Understanding the Reactivity of Mn-Oxo Porphyrins for Substrate Hydroxylation: Theoretical Predictions and Experimental Evidence Reconciled

scientific article published on 22 May 2019

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

When the Tolman electronic parameter fails: a comparative DFT and charge displacement study of [(L)Ni(CO)₃](0/-) and [(L)Au(CO)](0/+)

scientific article published on 28 August 2014

π Activation of Alkynes in Homogeneous and Heterogeneous Gold Catalysis

scientific article published on 11 May 2016

List of works by Leonardo Belpassi

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

Advances in Charge Displacement Analysis

Alkyne Activation with Gold(III) Complexes: A Quantitative Assessment of the Ligand Effect by Charge-Displacement Analysis

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 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

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

Back-Donation in High-Valent d0 Metal Complexes: Does It Exist? The Case of NbV.

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

Cationic Gold(I) Diarylallenylidene Complexes: Bonding Features and Ligand Effects

Charge Displacement Analysis-A Tool to Theoretically Characterize the Charge Transfer Contribution of Halogen Bonds

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 in the four-component relativistic framework.

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

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

Density Relaxation in Time-Dependent Density Functional Theory: Combining Relaxed Density Natural Orbitals and Multireference Perturbation Theories for an Improved Description of Excited States

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

Efficient Computation of Geometries for Gold Complexes

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

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

Fluorinated beta-diketonate diglyme lanthanide complexes as new second-order nonlinear optical chromophores: the role of f electrons in the dipolar and octupolar contribution to quadratic hyperpolarizability.

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

Full Parallel Implementation of an All-Electron Four-Component Dirac-Kohn-Sham Program

Gold-superheavy-element interaction in diatomics and cluster adducts: A combined four-component Dirac-Kohn-Sham/charge-displacement study

Ground and excited electronic states of AuH2via detachment energies on AuH2- using state-of-the-art relativistic calculations

H2O-CH4 and H2S-CH4 complexes: a direct comparison through molecular beam experiments and ab initio calculations

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

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

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

Nuclear electric quadrupole moment of gold

Oligothiophenes nano-organized on a cyclotetrasiloxane scaffold as a model of a silica-bound monolayer: evidence for intramolecular excimer formation

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

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.

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

Spectroscopic/Bond Property Relationship in Group 11 Dihydrides via Relativistic Four-Component Methods

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

Spin-Forbidden Reactivity of Transition Metal Oxo Species: Exploring the Potential Energy Surfaces

Spin-orbit coupling is the key to unraveling intriguing features of the halogen bond involving astatine

Spin-resolved charge displacement analysis as an intuitive tool for the evaluation of cPCET and HAT scenarios

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

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

Ubiquity of cis-Halide → Isocyanide Direct Interligand Interaction in Organometallic Complexes

Understanding the Reactivity of Mn-Oxo Porphyrins for Substrate Hydroxylation: Theoretical Predictions and Experimental Evidence Reconciled

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

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

When the Tolman electronic parameter fails: a comparative DFT and charge displacement study of [(L)Ni(CO)₃](0/-) and [(L)Au(CO)](0/+)

π Activation of Alkynes in Homogeneous and Heterogeneous Gold Catalysis