Alessandro Soncini

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

Simone Calvello, Alessandro Soncini

Journal article  |  2020  |  Physical Chemistry Chemical Physics

We present and analyse a complete analytic expression for the generalized shielding polarizability third-rank tensor Φαβγ, whose i..

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

Matteo Piccardo, Alessandro Soncini, Patrick W Fowler, Guglielmo Monaco, Riccardo Zanasi

Journal article  |  2020  |  Physical Chemistry Chemical Physics

The altanisation strategy, devised to design molecules with large and paratropic perimeter circulations, is applied to the family ..

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

Chen Gao, Alessandro Genoni, Song Gao, Shangda Jiang, Alessandro Soncini, Jacob Overgaard

Journal article  |  2020  |  Nature Chemistry

The distribution of electrons in the 4f orbitals of lanthanide ions is often assigned a crucial role in the design of single-molec..

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

Gemma K Gransbury, Marie-Emmanuelle Boulon, Richard A Mole, Robert W Gable, Boujemaa Moubaraki, Keith S Murray, Lorenzo Sorace, Alessandro Soncini, Colette Boskovic

Journal article  |  2019  |  Chemical Science

Molecular spintronics using single-molecule magnets under irradiation

Kieran Hymas, Alessandro Soncini

Journal article  |  2019  |  Physical Review B

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

Elodie Rousset, Matteo Piccardo, Marie-Emmanuelle Boulon, Robert W Gable, Alessandro Soncini, Lorenzo Sorace, Colette Boskovic

Journal article  |  2018  |  CHEMISTRY-A EUROPEAN JOURNAL

Toroidal quantum states in molecular spin-frustrated triangular nanomagnets with weak spin-orbit coupling: Applications to molecular spintronics

Jared M Crabtree, Alessandro Soncini

Journal article  |  2018  |  Physical Review B

Metal Cluster Electrides: A New Type of Molecular Electride with Delocalised Polyattractor Character

Ouissam El Bakouri, Veronica Postils, Marc Garcia-Borras, Miquel Duran, Josep M Luis, Simone Calvello, Alessandro Soncini, Eduard Matito, Ferran Feixas, Miquel Sola

Journal article  |  2018  |  Chemistry - A European Journal

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

Simone Calvello, Matteo Piccardo, Shashank Vittal Rao, Alessandro Soncini

Journal article  |  2018  |  Journal of Computational Chemistry

Radical-lanthanide ferromagnetic interaction in a Tb-III bis-phthalocyaninato complex

Dorsa Komijani, Alberto Ghirri, Claudio Bonizzoni, Svetlana Klyatskaya, Eufemio Moreno-Pineda, Mario Ruben, Alessandro Soncini, Marco Affronte, Stephen Hill

Journal article  |  2018  |  Physical Review Materials

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

Matteo Piccardo, Alessandro Soncini

Journal article  |  2017  |  Journal of Computational Chemistry

Ferrotoroidic ground state in a heterometallic {(CrDy6III)-Dy-III} complex displaying slow magnetic relaxation

Kuduva R Vignesh, Alessandro Soncini, Stuart K Langley, Wolfgang Wernsdorfer, Keith S Murray, Gopalan Rajaraman

Journal article  |  2017  |  Nature Communications

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

Andrew Brown, Mohamed Saber, Willem Van den Heuvel, Kelsey Schulte, Alessandro Soncini, Kim R Dunbar

Journal article  |  2017  |  Inorganic Chemistry

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

Michele Vonci, Marcus J Giansiracusa, Willem Van den Heuvel, Robert W Gable, Boujemaa Moubaraki, Keith S Murray, Dehong Yu, Richard A Mole, Alessandro Soncini, Colette Boskovic

Journal article  |  2017  |  INORGANIC CHEMISTRY

Relay-Like Exchange Mechanism through a Spin Radical between TbPc2 Molecules and Graphene/Ni(111) Substrates

Simone Marocchi, Andrea Candini, David Klar, Willem Van den Heuvel, Haibei Huane, Filippo Troiani, Valdis Corradini, Roberto Biagi, Valentina De Renzi, Svetlana Klyatskaya, Kurt Kummer, Nicholas B Brookes, Mario Ruben, Heiko Wende, Umberto del Pennino, Alessandro Soncini, Marco Affronte, Valerio Bellini

Journal article  |  2016  |  ACS Nano

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

Willem Van den Heuvel, Simone Calvello, Alessandro Soncini

Journal article  |  2016  |  Physical Chemistry Chemical Physics

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

Marcus J Giansiracusa, Michele Vonci, Willem Van den Heuvel, Robert W Gable, Boujemaa Moubaraki, Keith S Murray, Dehong Yu, Richard A Mole, Alessandro Soncini, Colette Boskovic

Journal article  |  2016  |  INORGANIC CHEMISTRY

Room Temperature Chiral Discrimination in Paramagnetic NMR Spectroscopy

Alessandro Soncini, Simone Calvello

Journal article  |  2016  |  Physical Review Letters

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

A Candini, D Klar, S Marocchi, V Corradini, R Biagi, V De Renzi, U del Pennino, F Troiani, V Bellini, S Klyatskaya, M Ruben, K Kummer, NB Brookes, H Huang, A Soncini, H Wende, M Affronte

Journal article  |  2016  |  Scientific Reports

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

Michele Vonci, Marcus J Giansiracusa, Robert W Gable, Willem Van den Heuvel, Kay Latham, Boujemaa Moubaraki, Keith S Murray, Dehong Yu, Richard A Mole, Alessandro Soncini, Colette Boskovic

Journal article  |  2016  |  CHEMICAL COMMUNICATIONS

Dirac cones in the spectrum of bond-decorated graphenes

Willem Van den Heuvel, Alessandro Soncini

Journal article  |  2014  |  Journal of Chemical Physics

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

Alessandro Soncini, Willem Van den Heuvel

Journal article  |  2014  |  Journal of Chemical Physics

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

Nicholas F Chilton, David Collison, Eric JL McInnes, Richard EP Winpenny, Alessandro Soncini

Journal article  |  2013  |  Nature Communications

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

Nicholas F Chilton, Russell P Anderson, Lincoln D Turner, Alessandro Soncini, Keith S Murray

Journal article  |  2013  |  Journal of Computational Chemistry

NMR chemical shift as analytical derivative of the Helmholtz free energy

Willem Van den Heuvel, Alessandro Soncini

Journal article  |  2013  |  Journal of Chemical Physics

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

Alessandro Soncini, Willem Van den Heuvel

Journal article  |  2013  |  Journal of Chemical Physics

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

Alessandro Soncini, Patrick W Fowler

Journal article  |  2013  |  Chemistry - A European Journal

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

Nicholas F Chilton, Stuart K Langley, Boujemaa Moubaraki, Alessandro Soncini, Stuart R Batten, Keith S Murray

Journal article  |  2013  |  Chemical Science

NMR Chemical Shift in an Electronic State with Arbitrary Degeneracy

Willem Van den Heuvel, Alessandro Soncini

Journal article  |  2012  |  Physical Review Letters

Few-layered Graphene Growth by Carbon Implantation into Polycrystalline Nickel Substrate

KK Lee, T Shiell, JC McCallum, R Szymanski, A Soncini, C Boskovic, DN Jamieson

Conference Proceedings  |  2012  |  COMMAD 2012

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

Leonardus W Jenneskens, Remco WA Havenith, Alessandro Soncini, Patrick W Fowler

Journal article  |  2011  |  Physical Chemistry Chemical Physics

Visualising aromaticity of bowl-shaped molecules

Patrick W Fowler, Alessandro Soncini

Journal article  |  2011  |  Physical Chemistry Chemical Physics

Aromatization of Fulvene by Complexation with Lithium

WP Oziminski, TM Krygowski, PW Fowler, A Soncini

Journal article  |  2010  |  Organic Letters

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

Alessandro Soncini, Talal Mallah, Liviu F Chibotaru

Journal article  |  2010  |  Journal of the American Chemical Society

Molecular spintronics using noncollinear magnetic molecules

Alessandro Soncini, Liviu F Chibotaru

Journal article  |  2010  |  Physical Review B

Double aromaticity and ring currents in open-shell systems

David E Bean, Patrick W Fowler, Alessandro Soncini

Journal article  |  2009  |  Chemical Physics Letters

Non-perturbative magnetic phenomena in closed-shell paramagnetic molecules

Erik I Tellgren, Trygve Helgaker, Alessandro Soncini

Journal article  |  2009  |  Physical Chemistry Chemical Physics

Nonperturbative ab initio calculations in strong magnetic fields using London orbitals

Erik I Tellgren, Alessandro Soncini, Trygve Helgaker

Journal article  |  2008  |  Journal of Chemical Physics

Maps of current density using density-functional methods

A Soncini, AM Teale, T Helgaker, F De Proft, DJ Tozer

Journal article  |  2008  |  Journal of Chemical Physics

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

Alessandro Soncini, Liviu F Chibotaru

Journal article  |  2008  |  Physical Review B

Ring-current aromaticity in open-shell systems

A Soncini, PW Fowler

Journal article  |  2008  |  Chemical Physics Letters

Ring-current aromaticity in open-shell systems

A Soncini, PW Fowler

Journal article  |  2008  |  Chemical Physics Letters

The origin of nonmagnetic Kramers doublets in the ground state of dysprosium triangles: Evidence for a toroidal magnetic moment

Liviu F Chibotaru, Liviu Ungur, Alessandro Soncini

Journal article  |  2008  |  Angewandte Chemie - International Edition

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

Alessandro Soncini, Patrick W Fowler, Christine Lepetit, Remi Chauvin

Journal article  |  2008  |  Physical Chemistry Chemical Physics

Response tensors for chiral discrimination in NMR spectroscopy

Paolo Lazzeretti, Alessandro Soncini, Riccardo Zanasi

Journal article  |  2008  |  Theoretical Chemistry Accounts

Charge and spin currents in open-shell molecules: A unified description of NMR and EPR observables

Alessandro Soncini

Journal article  |  2007  |  Journal of Chemical Theory and Computation

Mechanisms of spin-mixing instabilities in antiferromagnetic molecular wheels

Alessandro Soncini, Liviu F Chibotaru

Journal article  |  2007  |  Physical Review Letters

Effect of the metal environment on the ferromagnetic interaction in the Co-NC-W pairs of octacyanotungstate(V)-cobalt(II) three-dimensional networks

Sergiu Clima, Marc FA Hendrickx, Liviu F Chibotaru, Alessandro Soncini, Vladimir Mironov, Arnout Ceulemans

Journal article  |  2007  |  Inorganic Chemistry

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

Erich Steiner, Patrick W Fowler, Alessandro Soncini, Leonardus W Jenneskens

Journal article  |  2007  |  Faraday Discussions

Full spectral decomposition of ring currents

E Steiner, A Soncini, PW Fowler

Journal article  |  2006  |  Journal of Physical Chemistry A

Currents in tangentially p-p bonded sigma-aromatic systems

Patrick W Fowler, Agnieszka Rogowska, Alessandro Soncini, Mark Lillington, Leif P Olson

Journal article  |  2006  |  Journal of Organic Chemistry

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

Alessandro Soncini, Rosario G Viglione, Riccardo Zanasi, Patrick W Fowler, Leonardus W Jenneskens

Journal article  |  2006  |  Academie des Sciences. Comptes Rendus. Chimie

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

A Soncini, P Lazzeretti, R Zanasi

Journal article  |  2006  |  Chemical Physics Letters

Critique of the multipath model fo (1)J(C,C) nuclear spin-spin coupling via electron current induced by C-13 nuclear magnetic dipoles

A Soncini, P Lazzeretti

Journal article  |  2006  |  ChemPhysChem

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

E Steiner, A Soncini, PW Fowler

Journal article  |  2005  |  Organic & Biomolecular Chemistry

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

J Baker, PW Fowler, A Soncini, M Lillington

Journal article  |  2005  |  Journal of Chemical Physics

Why downfield proton chemical shifts are not reliable aromaticity indicators

F Faglioni, A Ligabue, S Pelloni, A Soncini, RG Viglione, MB Ferraro, R Zanasi, P Lazzeretti

Journal article  |  2005  |  Organic Letters

Angular momentum and spectral decomposition of ring currents: Aromaticity and the annulene model

A Soncini, PW Fowler, LW Jenneskens

Book Chapter  |  2005  |  Structure and Bonding

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

A Soncini, P Lazzeretti

Journal article  |  2005  |  Chemical Physics Letters

Electric-field perturbations of ring currents in pi systems

A Soncini, PW Fowler, F Zerbetto

Journal article  |  2005  |  Chemical Physics Letters

A unified orbital model of delocalised and localised currents in monocycles, from annulenes to azabora-heterocycles

A Soncini, C Domene, JJ Engelberts, PW Fowler, A Rassat, JH van Lenthe, RWA Havenith, LW Jenneskens

Journal article  |  2005  |  Chemistry - A European Journal

Ring-current signatures in shielding-density maps

A Soncini, PW Fowler, P Lazzeretti, R Zanasi

Journal article  |  2005  |  Chemical Physics Letters

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

A Soncini, PW Fowler

Journal article  |  2004  |  Chemical Physics Letters

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

F Faglioni, A Ligabue, S Pelloni, A Soncini, P Lazzeretti

Journal article  |  2004  |  Chemical Physics

Ipsocentric and allocentric methods of mapping induced current density

A Soncini, PW Fowler

Journal article  |  2004  |  Chemical Physics Letters

Aromaticity of organic heterocyclothiazenes and analogues

PW Fowler, CW Rees, A Soncini

Journal article  |  2004  |  Journal of the American Chemical Society

Frontier-orbital ring currents and the annulene analogy

PW Fowler, A Soncini

Conference Proceedings  |  2004  |  Polycyclic Aromatic Compounds

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

A Soncini, P Lazzeretti, V Bakken, T Helgaker

Journal article  |  2004  |  The Journal of Chemical Physics

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

GA Burley, AG Avent, IV Gol'dt, PB Hitchcock, H Al-Matar, D Paolucci, F Paolucci, PW Fowler, A Soncini, JM Street, R Taylor

Journal article  |  2004  |  Org. Biomol. Chem.

Ring currents in large [4n 2]-annulenes

A Soncini, PW Fowler, LW Jenneskens

Conference Proceedings  |  2004  |  Phys. Chem. Chem. Phys.

Aromaticity, polarisability and ring current

PW Fowler, A Soncini

Journal article  |  2004  |  Chemical Physics Letters

A parity rule for ring currents in pi-clamped monocycles

A Soncini, PW Fowler, LW Jenneskens

Journal article  |  2004  |  Phys. Chem. Chem. Phys.

Which pi-clamped conjugated monocycles exhibit ring currents?

RWA Havenith, LW Jenneskens, PW Fowler, A Soncini

Journal article  |  2004  |  Org. Biomol. Chem.

A diatropic ring current in a fluorofullerene trannulene

GA Burley, PW Fowler, A Soncini, JPB Sandall, R Taylor

Journal article  |  2003  |  Chemical Communications

Parity-violating contributions to nuclear magnetic shielding

A Soncini, F Faglioni, P Lazzeretti

Journal article  |  2003  |  Physical Review A

Nuclear spin-spin coupling density functions and the Fermi hole

A Soncini, P Lazzeretti

Journal article  |  2003  |  The Journal of Chemical Physics

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

S Pelloni, F Faglioni, A Soncini, A Ligabue, P Lazzeretti

Journal article  |  2003  |  Chemical Physics Letters

Perimeter effects on ring currents in polycyclic aromatic hydrocarbons: Circumcoronene and two hexabenzocoronenes

A Soncini, E Steiner, PW Fowler, RWA Havenith, LW Jenneskens

Journal article  |  2003  |  Chemistry - A European Journal

Nuclear spin-spin coupling density in molecules

A Soncini, P Lazzeretti

Journal article  |  2003  |  The Journal of Chemical Physics

Ring currents and magnetic properties of s-indacene, an archetypal paratropic, non-antiaromatic molecule

RS Jartin, A Ligabue, A Soncini, P Lazzeretti

Journal article  |  2002  |  The Journal of Physical Chemistry A

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

A Soncini, RWA Havenith, PW Fowler, LW Jenneskens, E Steiner

Journal article  |  2002  |  The Journal of Organic Chemistry

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

M Gnani, P Lazzeretti, A Ligabue, U Pincelli, A Soncini

Journal article  |  2002  |  Computer Physics Communications

The leap-frog effect of ring currents in benzene

A Ligabue, A Soncini, P Lazzeretti

Journal article  |  2002  |  Journal of the American Chemical Society

Paratropic delocalized ring currents in flattened cyclooctatetraene systems with bond alternation

PW Fowler, RWA Havenith, LW Jenneskens, A Soncini, E Steiner

Journal article  |  2002  |  Angewandte Chemie International Edition

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

A Soncini, PW Fowler, I Cernusak, E Steiner

Journal article  |  2001  |  Physical Chemistry Chemical Physics

Polyenes with maximum HOMO-LUMO gap

PW Fowler, P Hansen, G Caporossi, A Soncini

Journal article  |  2001  |  Chemical Physics Letters

Survival and extinction of delocalised ring currents in clamped benzenes

PW Fowler, RWA Havenith, LW Jenneskens, A Soncini, E Steiner

Journal article  |  2001  |  Chemical Communications

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

A Soncini, A Ligabue, P Lazzeretti, R Zanasi

Journal article  |  2000  |  Physical Review E

Theoretical results which strengthen the hypothesis of electroweak bioenantioselection

R Zanasi, P Lazzeretti, A Ligabue, A Soncini

Journal article  |  1999  |  Physical Review E

Theoretical results which strengthen the hypothesis of electroweak bioenantioselection

R Zanasi, P Lazzeretti, A Ligabue, A Soncini

Journal article  |  1999  |  Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics

On the Stabilization of Natural l-α-Amino Acids and d-Sugars via Parity-Violating Effects

Riccardo Zanasi, Paolo Lazzeretti, Andrea Ligabue, Alessandro Soncini

Book Chapter  |  1999

Mechanisms of spin-charge conversion for the electrical readout of 4f quantum states in a TbPc2 single-molecule magnet spin transistor

Kieran Hymas, Alessandro Soncini

Journal article  |  Physical Review B