List of works - Alessandro Soncini

A Unified Orbital Model of Delocalised and Localised Currents in Monocycles, from Annulenes to Azabora-heterocycles

scientific article published on 01 February 2005

A diatropic ring current in a fluorofullerene trannulene

scientific article

A full-pivoting algorithm for the Cholesky decomposition of two-electron repulsion and spin-orbit coupling integrals

scientific article

A parity rule for ring currents in π-clamped monocycles

Ab initio calculations as a quantitative tool in the inelastic neutron scattering study of a single-molecule magnet analogue

scientific article published on 21 December 2015

An efficient coupled Hartree–Fock computational scheme for parity-violating energy differences in enantiomeric molecules

An electrostatic model for the determination of magnetic anisotropy in dysprosium complexes.

scientific article published in January 2013

Aromaticity of organic heterocyclothiazenes and analogues

scientific article published in September 2004

Aromaticity of ring carbo-mers of [N]annulenes and [N]cycloalkanes

scientific article published on 12 December 2007

Aromaticity of strongly bent benzene rings: persistence of a diatropic ring current and its shielding cone in [5]paracyclophane

scientific article published on 23 August 2011

Aromaticity, polarisability and ring current

Aromatization of fulvene by complexation with lithium.

scientific article published on November 2010

C6h-Hexa-azahexaborine, [(CH)BN]6: structure and magnetic properties of a proposed 18-electron aromatic ring

CERES: An ab initio code dedicated to the calculation of the electronic structure and magnetic properties of lanthanide complexes

scientific article

Calculation of electric dipole hypershieldings at the nuclei in the Hellmann-Feynman approximation.

scientific article published in February 2004

Carbonate-Bridged Lanthanoid Triangles: Single-Molecule Magnet Behavior, Inelastic Neutron Scattering, and Ab Initio Studies

scientific article

Charge and Spin Currents in Open-Shell Molecules: A Unified Description of NMR and EPR Observables

scientific article published on 01 November 2007

Communication: paramagnetic NMR chemical shift in a spin state subject to zero-field splitting

scientific article published in January 2013

Complete spectrum of the infinite-U Hubbard ring using group theory. ⬇️

scientific article published in May 2014

Configuration-averaged 4f orbitals in ab initio calculations of low-lying crystal field levels in lanthanide(iii) complexes. ⬇️

scientific article

Control of the diatropic pi ring current in strained benzenes: effects of annelation with cyclopropa, cyclobuta, and cyclobutadieno clamping groups

scientific article published in July 2002

Counter-Rotating Spin-Polarised Ring Currents in Odd-Electron Carbocycles

scientific article published on 06 December 2012

Critique of the Multipath Model for 1J(C,C) Nuclear Spin-Spin Coupling via Electron Current Induced by 13C Nuclear Magnetic Dipoles

scientific article published on 01 March 2006

Current-density maps as probes of aromaticity: Global and Clar π ring currents in totally resonant polycyclic aromatic hydrocarbons

scientific article published on 01 January 2007

Design and synthesis of multi-component 18 pi annulenic fluorofullerene ensembles suitable for donor-acceptor applications.

scientific article published on 7 January 2004

Design of annulene-within-an-annulene systems by the altanisation approach. A study of altan-[n]annulenes

scientific article published on 01 March 2020

Dirac cones in the spectrum of bond-decorated graphenes ⬇️

scientific article published in June 2014

Double aromaticity and ring currents in open-shell systems

Effect of magnetic anisotropy on direct chiral discrimination in paramagnetic NMR spectroscopy

scientific article published on 09 April 2020

Effect of the Metal Environment on the Ferromagnetic Interaction in the Co−NC−W Pairs of Octacyanotungstate(V)−Cobalt(II) Three-Dimensional Networks

scientific article published on 10 March 2007

Efficient mapping of ring currents in fullerenes and other curved carbon networks

Electric-field perturbations of ring currents in π systems

FRONTIER-ORBITAL RING CURRENTS AND THE ANNULENE ANALOGY

Ferrotoroidic ground state in a heterometallic {CrIIIDyIII6} complex displaying slow magnetic relaxation

scientific article published on 18 October 2017

Few-layered graphene growth by carbon implantation into polycrystalline nickel substrate

scholarly article published December 2012

Full Spectral Decomposition of Ring Currents

scientific article published on 01 November 2006

Interpretation of vicinal spin–spin coupling constants in ethane via the current-density induced by nuclear magnetic dipoles

Invariance of magnetic-field induced current density to a continuous transformation of the origin of the coordinate system

Ipsocentric and allocentric methods of mapping induced current density

Magnetic Excitations in Polyoxotungstate-Supported Lanthanoid Single-Molecule Magnets: An Inelastic Neutron Scattering and ab Initio Study

scientific article published on 15 December 2016

Magnetic response of dithiin molecules: is there anti-aromaticity in nature?

Maps of current density using density-functional methods.

scientific article published in August 2008

Mechanisms of Spin-Mixing Instabilities in Antiferromagnetic Molecular Wheels

scientific article published in Physical Review Letters

Molecular Spintronics in Mixed-Valence Magnetic Dimers: The Double-Exchange Blockade Mechanism

scientific article published on 01 June 2010

Molecular response to a time-independent non-uniform magnetic-field

Molecular spintronics using noncollinear magnetic molecules

scholarly article in Physical Review B, vol. 81 no. 13, April 2010

NMR Chemical Shift in an Electronic State with Arbitrary Degeneracy

scientific article published in Physical Review Letters

NMR chemical shift as analytical derivative of the Helmholtz free energy

scientific article published on 01 February 2013

Non-linear ring currents: effect of strong magnetic fields on π-electron circulation

Non-perturbative magnetic phenomena in closed-shell paramagnetic molecules

scientific article published on 16 April 2009

Nonperturbative ab initio calculations in strong magnetic fields using London orbitals

scientific article

Nuclear spin-spin coupling density in molecules

article published in 2003

Nuclear spin–spin coupling density functions and the Fermi hole

Observation of the asphericity of 4f-electron density and its relation to the magnetic anisotropy axis in single-molecule magnets

scientific article published on 16 December 2019

PHI: a powerful new program for the analysis of anisotropic monomeric and exchange-coupled polynuclear d- and f-block complexes

scientific article

Paratropic delocalized ring currents in flattened cyclooctatetraene systems with bond alternation

scientific article published in May 2002

Parity-violating effects in asymmetric chemical reactions: A theoretical study on the CHFClBr molecule

scientific article published on 01 December 2000

Perimeter Effects on Ring Currents in Polycyclic Aromatic Hydrocarbons: Circumcoronene and Two Hexabenzocoronenes

Polyenes with maximum HOMO–LUMO gap

Rare-gas insertion compounds of perfluorobenzene: aromaticity of some unstable species

scientific article published in November 2005

Response tensors for chiral discrimination in NMR spectroscopy

Ring Currents and Magnetic Properties ofs-Indacene, an Archetypal Paratropic, Non-Antiaromatic Molecule

Ring Currents in Tangentially p−p Bonded σ-Aromatic Systems

scientific article published on 01 August 2006

Ring currents in large [4n + 2]-annulenes

Ring currents in the porphyrins: pi shielding, delocalisation pathways and the central cation

scientific article published on 13 October 2005

Ring-current aromaticity in open-shell systems

Ring-current signatures in shielding-density maps

article published in 2005

Room Temperature Chiral Discrimination in Paramagnetic NMR Spectroscopy. ⬇️

scientific article published on 18 April 2016

Single molecule magnetism in a family of mononuclear β-diketonate lanthanide(iii) complexes: rationalization of magnetic anisotropy in complexes of low symmetry

Single-ion anisotropy and exchange coupling in cobalt(ii)-radical complexes: insights from magnetic and ab initio studies

scientific article published on 30 July 2019

Slow Magnetic Relaxation in Lanthanoid Crown Ether Complexes: Interplay of Raman and Anomalous Phonon Bottleneck Processes

Spin-communication channels between Ln(III) bis-phthalocyanines molecular nanomagnets and a magnetic substrate

scientific article published on 24 February 2016

Survival and extinction of delocalized ring currents in clamped benzenes.

scientific article published in November 2001

The Origin of Nonmagnetic Kramers Doublets in the Ground State of Dysprosium Triangles: Evidence for a Toroidal Magnetic Moment

article

The leap-frog effect of ring currents in benzene

scientific article published in March 2002

Titanium(III) Member of the Family of Trigonal Building Blocks with Scorpionate and Cyanide Ligands

scientific article published on 17 January 2017

Toroidal magnetic states in molecular wheels: Interplay between isotropic exchange interactions and local magnetic anisotropy

scholarly article in Physical Review B, vol. 77 no. 22, June 2008

Visualising aromaticity of bowl-shaped molecules

scientific article published on 15 September 2011

Which π-clamped conjugated monocycles exhibit ring currents?

scientific article published on 01 April 2004

Why Downfield Proton Chemical Shifts Are Not Reliable Aromaticity Indicators

scientific article published on 01 August 2005

List of works by Alessandro Soncini

A Unified Orbital Model of Delocalised and Localised Currents in Monocycles, from Annulenes to Azabora-heterocycles

A diatropic ring current in a fluorofullerene trannulene

A full-pivoting algorithm for the Cholesky decomposition of two-electron repulsion and spin-orbit coupling integrals

A parity rule for ring currents in π-clamped monocycles

Ab initio calculations as a quantitative tool in the inelastic neutron scattering study of a single-molecule magnet analogue

An efficient coupled Hartree–Fock computational scheme for parity-violating energy differences in enantiomeric molecules

An electrostatic model for the determination of magnetic anisotropy in dysprosium complexes.

Aromaticity of organic heterocyclothiazenes and analogues

Aromaticity of ring carbo-mers of [N]annulenes and [N]cycloalkanes

Aromaticity of strongly bent benzene rings: persistence of a diatropic ring current and its shielding cone in [5]paracyclophane

Aromaticity, polarisability and ring current

Aromatization of fulvene by complexation with lithium.

C6h-Hexa-azahexaborine, [(CH)BN]6: structure and magnetic properties of a proposed 18-electron aromatic ring

CERES: An ab initio code dedicated to the calculation of the electronic structure and magnetic properties of lanthanide complexes

Calculation of electric dipole hypershieldings at the nuclei in the Hellmann-Feynman approximation.

Carbonate-Bridged Lanthanoid Triangles: Single-Molecule Magnet Behavior, Inelastic Neutron Scattering, and Ab Initio Studies

Charge and Spin Currents in Open-Shell Molecules: A Unified Description of NMR and EPR Observables

Communication: paramagnetic NMR chemical shift in a spin state subject to zero-field splitting

Complete spectrum of the infinite-U Hubbard ring using group theory. ⬇️

Configuration-averaged 4f orbitals in ab initio calculations of low-lying crystal field levels in lanthanide(iii) complexes. ⬇️

Control of the diatropic pi ring current in strained benzenes: effects of annelation with cyclopropa, cyclobuta, and cyclobutadieno clamping groups

Counter-Rotating Spin-Polarised Ring Currents in Odd-Electron Carbocycles

Critique of the Multipath Model for 1J(C,C) Nuclear Spin-Spin Coupling via Electron Current Induced by 13C Nuclear Magnetic Dipoles

Current-density maps as probes of aromaticity: Global and Clar π ring currents in totally resonant polycyclic aromatic hydrocarbons

Design and synthesis of multi-component 18 pi annulenic fluorofullerene ensembles suitable for donor-acceptor applications.

Design of annulene-within-an-annulene systems by the altanisation approach. A study of altan-[n]annulenes

Dirac cones in the spectrum of bond-decorated graphenes ⬇️

Double aromaticity and ring currents in open-shell systems

Effect of magnetic anisotropy on direct chiral discrimination in paramagnetic NMR spectroscopy

Effect of the Metal Environment on the Ferromagnetic Interaction in the Co−NC−W Pairs of Octacyanotungstate(V)−Cobalt(II) Three-Dimensional Networks

Efficient mapping of ring currents in fullerenes and other curved carbon networks

Electric-field perturbations of ring currents in π systems

FRONTIER-ORBITAL RING CURRENTS AND THE ANNULENE ANALOGY

Ferrotoroidic ground state in a heterometallic {CrIIIDyIII6} complex displaying slow magnetic relaxation

Few-layered graphene growth by carbon implantation into polycrystalline nickel substrate

Full Spectral Decomposition of Ring Currents

Interpretation of vicinal spin–spin coupling constants in ethane via the current-density induced by nuclear magnetic dipoles

Invariance of magnetic-field induced current density to a continuous transformation of the origin of the coordinate system

Ipsocentric and allocentric methods of mapping induced current density

Magnetic Excitations in Polyoxotungstate-Supported Lanthanoid Single-Molecule Magnets: An Inelastic Neutron Scattering and ab Initio Study

Magnetic response of dithiin molecules: is there anti-aromaticity in nature?

Maps of current density using density-functional methods.

Mechanisms of Spin-Mixing Instabilities in Antiferromagnetic Molecular Wheels

Molecular Spintronics in Mixed-Valence Magnetic Dimers: The Double-Exchange Blockade Mechanism

Molecular response to a time-independent non-uniform magnetic-field

Molecular spintronics using noncollinear magnetic molecules

NMR Chemical Shift in an Electronic State with Arbitrary Degeneracy

NMR chemical shift as analytical derivative of the Helmholtz free energy

Non-linear ring currents: effect of strong magnetic fields on π-electron circulation

Non-perturbative magnetic phenomena in closed-shell paramagnetic molecules

Nonperturbative ab initio calculations in strong magnetic fields using London orbitals

Nuclear spin-spin coupling density in molecules

Nuclear spin–spin coupling density functions and the Fermi hole

Observation of the asphericity of 4f-electron density and its relation to the magnetic anisotropy axis in single-molecule magnets

PHI: a powerful new program for the analysis of anisotropic monomeric and exchange-coupled polynuclear d- and f-block complexes

Paratropic delocalized ring currents in flattened cyclooctatetraene systems with bond alternation

Parity-violating effects in asymmetric chemical reactions: A theoretical study on the CHFClBr molecule

Perimeter Effects on Ring Currents in Polycyclic Aromatic Hydrocarbons: Circumcoronene and Two Hexabenzocoronenes

Polyenes with maximum HOMO–LUMO gap

Rare-gas insertion compounds of perfluorobenzene: aromaticity of some unstable species

Response tensors for chiral discrimination in NMR spectroscopy

Ring Currents and Magnetic Properties ofs-Indacene, an Archetypal Paratropic, Non-Antiaromatic Molecule

Ring Currents in Tangentially p−p Bonded σ-Aromatic Systems

Ring currents in large [4n + 2]-annulenes

Ring currents in the porphyrins: pi shielding, delocalisation pathways and the central cation

Ring-current aromaticity in open-shell systems

Ring-current signatures in shielding-density maps

Room Temperature Chiral Discrimination in Paramagnetic NMR Spectroscopy. ⬇️

Single molecule magnetism in a family of mononuclear β-diketonate lanthanide(iii) complexes: rationalization of magnetic anisotropy in complexes of low symmetry

Single-ion anisotropy and exchange coupling in cobalt(ii)-radical complexes: insights from magnetic and ab initio studies

Slow Magnetic Relaxation in Lanthanoid Crown Ether Complexes: Interplay of Raman and Anomalous Phonon Bottleneck Processes

Spin-communication channels between Ln(III) bis-phthalocyanines molecular nanomagnets and a magnetic substrate

Survival and extinction of delocalized ring currents in clamped benzenes.

The Origin of Nonmagnetic Kramers Doublets in the Ground State of Dysprosium Triangles: Evidence for a Toroidal Magnetic Moment

The leap-frog effect of ring currents in benzene

Titanium(III) Member of the Family of Trigonal Building Blocks with Scorpionate and Cyanide Ligands

Toroidal magnetic states in molecular wheels: Interplay between isotropic exchange interactions and local magnetic anisotropy

Visualising aromaticity of bowl-shaped molecules

Which π-clamped conjugated monocycles exhibit ring currents?