List of works - Federico Totti

A Combined Ion Scattering, Photoemission, and DFT Investigation on the Termination Layer of a La0.7Sr0.3MnO3 Spin Injecting Electrode

A DFT exploration of the organization of thiols on Au(111): a route to self-assembled monolayer of magnetic molecules

A Dy4 Cubane: A New Member in the Single-Molecule Toroics Family

A Few Comments on the Application of Density Functional Theory to the Calculation of the Magnetic Structure of Oligo-Nuclear Transition Metal Clusters

scientific article published on 01 January 2009

A chimeric design of heterospin 2p–3d, 2p–4f, and 2p–3d–4f complexes using a novel family of paramagnetic dissymmetric compartmental ligands

scientific article published on 01 June 2017

A dinuclear copper(II) complex with a Cu(O, N–O)Cu bridging core: structural and magnetic (experimental and density functional theory) studies

A periodic mixed gaussians-plane waves DFT study on simple thiols on Au(111): adsorbate species, surface reconstruction, and thiols functionalization

scientific article published on 5 January 2011

An Oxalate-Bridged Copper(II) Complex Combining Monodentate Benzoate, 2,2'-bipyridine and Aqua Ligands: Synthesis, Crystal Structure and Investigation of Magnetic Properties

scientific article published on 20 April 2020

Assessment of a Combined QM/MM Approach for the Study of Large Nitroxide Systems in Vacuo and in Condensed Phases

scientific article published in 1998

Binuclear Lanthanide-Radical Complexes Featuring Two Centers with Different Magnetic and Luminescence Properties

scientific article

Computational Studies on SAMs of {Mn6} SMMs on Au(111): Do Properties Change upon Grafting?

Covalency and magnetic anisotropy in lanthanide single molecule magnets: the DyDOTA archetype

scientific article published on 10 June 2019

Cover Feature: Magnetic Slow Relaxation in a Metal-Organic Framework Made of Chains of Ferromagnetically Coupled Single-Molecule Magnets (Chem. Eur. J. 27/2018)

Crystal and Molecular Structure and Magnetic Exchange Properties of Bis(di-μ-ethoxo-bis(3,5-di-tert-butylsemiquinonato)dicopper(II)) Complex. A Synergy between DFT and Experimental Magnetochemistry

scientific article published on 01 December 2003

DFT description of the electronic structure and spectromagnetic properties of strongly correlated electronic systems: NiII, CuII and ZnII o-dioxolene complexes.

scientific article published in March 2004

DFT description of the magnetic properties and electron localization in dinuclear di-mu-oxo-bridged manganese complexes

scientific article published in November 2002

DFT description of the magnetic structure of polynuclear transition-metal clusters: The complexes [{Cu(bpca)2(H2O)2}{Cu(NO3)2}2], (bpca = Bis(2-pyridylcarbonyl)amine), and [Cu(DBSQ)(C2H5O)]2, (DBSQ = 3,5-di-tert-butyl-semiquinonato)

article published in 2005

DFT magnetic characterization of a Fe4SMMs series: from isotropic exchange interactions to multi-spin zero field splitting

Density Functional Description of the Early Stages of the Dioxygenation of [(MeC(CH2PPh2)3)M(catecholate)]+Complexes [M = Co(III), Ir(III)]: Toward a Rationalization of the Catalytic Mechanism of Ring-Opening Dioxygenases

scientific article published on 01 April 2000

Density Functional Modeling of Double Exchange Interactions in Transition Metal Complexes. Calculation of the Ground and Excited State Properties of [Fe2(OH)3(tmtacn)2]2+

article published in 1998

Density functional characterization of the chemoselective oxidation of catechol by using molecular oxygen: thermodynamics of the reaction between [(triphos)Ir(dtbc)]+ and O2.

scientific article published in July 2003

Density functional studies on the exchange interaction of a dinuclear Gd(iii)–Cu(ii) complex: method assessment, magnetic coupling mechanism and magneto-structural correlations

scientific article published on 13 March 2009

Di- and Triphosphate Recognition and Sensing with Mono- and Dinuclear Fluorescent Zinc(II) Complexes: Clues for the Design of Selective Chemosensors for Anions in Aqueous Media

scientific article published on 30 August 2016

Dynamic control of magnetic nanowires by light-induced domain-wall kickoffs

scientific article published on 02 December 2012

Enhanced vapor-phase processing in fluorinated Fe4 single-molecule magnets

scientific article published on 9 May 2013

First coordination compounds based on a bis(imino nitroxide) biradical and 4f metal ions: synthesis, crystal structures and magnetic properties

scientific article published on 11 January 2016

Giant spin-phonon bottleneck effects in evaporable vanadyl-based molecules with long spin coherence

scientific article published on 3 August 2016

Highly Axial Magnetic Anisotropy in a N3 O5 Dysprosium(III) Coordination Environment Generated by a Merocyanine Ligand.

scientific article published on 5 September 2016

Improved slow magnetic relaxation in optically pure helicene-based DyIII single molecule magnets

scientific article published on 01 December 2016

Intra-molecular origin of the spin-phonon coupling in slow-relaxing molecular magnets.

scientific article published on 31 July 2017

Magnetic Bistability in a Submonolayer of Sublimated Fe4 Single-Molecule Magnets

scientific article published on 15 December 2014

Magnetic Cationic Copper(II) Chains and a Mononuclear Cobalt(II) Complex Containing [Ln(hfac)4]- Blocks as Counterions

scientific article published on 15 January 2019

Magnetic and Optical Properties of Cu(II)−Bis(oxamato) Complexes: Combined Quantum Chemical Density Functional Theory and Vibrational Spectroscopy Studies

scientific article published on 15 April 2008

Magnetic fingerprint of individual Fe4 molecular magnets under compression by a scanning tunnelling microscope

scientific article published on 11 September 2015

Magnetic slow relaxation in a Metal Organic Framework made of chains of ferromagnetically coupled Single-Molecule Magnets.

scientific article published on 13 February 2018

Metal−Metal Interactions as a Function of Bridging Ligand Topology: An Electrochemical, Spectroelectrochemical, and Magnetic Study on Dinuclear Oxo-Mo(V) Complexes with Various Isomers of Dihydroxynaphthalene as Bridging Ligand

scientific article published on 01 March 2000

Modeling thiols on Au(111): Structural, thermodynamic and magnetic properties of simple thiols and thiol-radicals

Molecular magnets and surfaces: A promising marriage. A DFT insight

Mono- and di-nuclear tris(pyrazolyl)borato-oxo-tungsten(v) complexes with phenolate ligands: syntheses and structures, and magnetic, electrochemical and UV/Vis/NIR spectroscopic properties

Mononuclear, dinuclear, and pentanuclear [[N,S(thiolate)]iron(II)] complexes: nuclearity control, incorporation of hydroxide bridging ligands, and magnetic behavior.

scientific article published on December 2005

Mössbauer spectroscopy of a monolayer of single molecule magnets

scientific article

On the importance of the biquadratic terms in exchange coupled systems: A post-HF investigation

On the kinetics and thermodynamics of S–X (X = H, CH3, SCH3, COCH3, and CN) cleavage in the formation of self-assembled monolayers of alkylthiols on Au(111)

Polyamine receptors containing dipyridine or phenanthroline units: clues for the design of fluorescent chemosensors for metal ions.

scientific article

Probing Vibrational Symmetry Effects and Nuclear Spin Economy Principles in Molecular Spin Qubits

scientific article published on 11 December 2020

Quantum dynamics of a single molecule magnet on superconducting Pb(111)

scientific article published on 17 February 2020

Quantum tunnelling of the magnetization in a monolayer of oriented single-molecule magnets.

scientific article published on 27 October 2010

Relaxation Dynamics and Magnetic Anisotropy in a Low-Symmetry DyIIIComplex

scientific article published on 09 March 2016

Room temperature control of spin states in a thin film of a photochromic iron(ii) complex

article published in 2018

SMM Behavior Tuned by an Exchange Coupling LEGO Approach for Chimeric Compounds: First 2p-3d-4f Heterotrispin Complexes with Different Metal Ions Bridged by One Aminoxyl Group

scientific article published on 19 September 2019

Single molecule magnets grafted on gold: magnetic properties from ab initio molecular dynamics

article

Slow Magnetic Relaxation in Chiral Helicene-Based Coordination Complex of Dysprosium

Solution structure of a pentachromium(ii) single molecule magnet from DFT calculations, isotopic labelling and multinuclear NMR spectroscopy

scientific article published on 14 December 2017

Spin-Density Map of the Triplet Ground State of a Titanium(IV) Complex with Schiff-Base Diquinone Radical Ligands: An Investigation Using Polarized-Neutron Diffraction and Density-Functional Theory This work was supported by the 3MD EU network (cont

scientific article published on 01 May 2000

Strong Ferromagnetic Interactions in[V8O14(H−2taci)2]: An Unprecedented Large Spin Ground State for a Vanadyl Cluster

scholarly article by Kaspar Hegetschweiler et al published 28 June 2004 in Angewandte Chemie International Edition

Surface effects on a photochromic spin-crossover iron(ii) molecular switch adsorbed on highly oriented pyrolytic graphite

scientific article published on 11 October 2019

Synthesis and characterization of new oligomeric and polymeric complexes based on the [CuII(bpca)]+ unit [Hbpca=bis(2-pyridylcarbonyl)amine]

Tetrathiafulvalene-Based Helicene Ligand in the Design of a Dysprosium Field-Induced Single-Molecule Magnet

scientific article published on 14 December 2018

The Challenge of Thermal Deposition of Coordination Compounds: Insight into the Case of an Fe4 Single Molecule Magnet

The Origin of Magnetic Anisotropy and Single-Molecule Magnet Behavior in Chromium(II)-Based Extended Metal Atom Chains

scientific article published on 22 January 2020

The Role of Anisotropic Exchange in Single Molecule Magnets: A CASSCF/NEVPT2 Study of the Fe 4 SMM Building Block [Fe 2 (OCH 3 ) 2 (dbm) 4 ] Dimer

The Role of Anisotropic Exchange in Single Molecule Magnets: A CASSCF/NEVPT2 Study of the Fe4 SMM Building Block [Fe2(OCH3)2(dbm)4] Dimer

The disclosure of mesoscale behaviour of a 3d-SMM monolayer on Au(111) through a multilevel approach.

scientific article published on 12 February 2018

The role of anharmonic phonons in under-barrier spin relaxation of single molecule magnets.

scientific article

Toward Mesoscale Properties of Self-Assembled Monolayers of SMM on Au(111): An Integrated Ad Hoc FF and DFT Study

Tunable Spin–Superconductor Coupling of Spin 1/2 Vanadyl Phthalocyanine Molecules

scientific article published on 26 November 2018

UHV deposition and characterization of a mononuclear iron(III) β-diketonate complex on Au(111).

scientific article published on 18 November 2014

Valence electronic structure of sublimated Fe4single-molecule magnets: an experimental and theoretical characterization

cis-Pt I2(NH3)2: a reappraisal

scientific article published on 30 July 2015

List of works by Federico Totti

A Combined Ion Scattering, Photoemission, and DFT Investigation on the Termination Layer of a La0.7Sr0.3MnO3 Spin Injecting Electrode

A DFT exploration of the organization of thiols on Au(111): a route to self-assembled monolayer of magnetic molecules

A Dy4 Cubane: A New Member in the Single-Molecule Toroics Family

A Dy4 Cubane: A New Member in the Single-Molecule Toroics Family

A Few Comments on the Application of Density Functional Theory to the Calculation of the Magnetic Structure of Oligo-Nuclear Transition Metal Clusters

A chimeric design of heterospin 2p–3d, 2p–4f, and 2p–3d–4f complexes using a novel family of paramagnetic dissymmetric compartmental ligands

A dinuclear copper(II) complex with a Cu(O, N–O)Cu bridging core: structural and magnetic (experimental and density functional theory) studies

A periodic mixed gaussians-plane waves DFT study on simple thiols on Au(111): adsorbate species, surface reconstruction, and thiols functionalization

An Oxalate-Bridged Copper(II) Complex Combining Monodentate Benzoate, 2,2'-bipyridine and Aqua Ligands: Synthesis, Crystal Structure and Investigation of Magnetic Properties

Assessment of a Combined QM/MM Approach for the Study of Large Nitroxide Systems in Vacuo and in Condensed Phases

Binuclear Lanthanide-Radical Complexes Featuring Two Centers with Different Magnetic and Luminescence Properties

Computational Studies on SAMs of {Mn6} SMMs on Au(111): Do Properties Change upon Grafting?

Covalency and magnetic anisotropy in lanthanide single molecule magnets: the DyDOTA archetype

Cover Feature: Magnetic Slow Relaxation in a Metal-Organic Framework Made of Chains of Ferromagnetically Coupled Single-Molecule Magnets (Chem. Eur. J. 27/2018)

Crystal and Molecular Structure and Magnetic Exchange Properties of Bis(di-μ-ethoxo-bis(3,5-di-tert-butylsemiquinonato)dicopper(II)) Complex. A Synergy between DFT and Experimental Magnetochemistry

DFT description of the electronic structure and spectromagnetic properties of strongly correlated electronic systems: NiII, CuII and ZnII o-dioxolene complexes.

DFT description of the magnetic properties and electron localization in dinuclear di-mu-oxo-bridged manganese complexes

DFT description of the magnetic structure of polynuclear transition-metal clusters: The complexes [{Cu(bpca)2(H2O)2}{Cu(NO3)2}2], (bpca = Bis(2-pyridylcarbonyl)amine), and [Cu(DBSQ)(C2H5O)]2, (DBSQ = 3,5-di-tert-butyl-semiquinonato)

DFT magnetic characterization of a Fe4SMMs series: from isotropic exchange interactions to multi-spin zero field splitting

Density Functional Description of the Early Stages of the Dioxygenation of [(MeC(CH2PPh2)3)M(catecholate)]+Complexes [M = Co(III), Ir(III)]: Toward a Rationalization of the Catalytic Mechanism of Ring-Opening Dioxygenases

Density Functional Modeling of Double Exchange Interactions in Transition Metal Complexes. Calculation of the Ground and Excited State Properties of [Fe2(OH)3(tmtacn)2]2+

Density functional characterization of the chemoselective oxidation of catechol by using molecular oxygen: thermodynamics of the reaction between [(triphos)Ir(dtbc)]+ and O2.

Density functional studies on the exchange interaction of a dinuclear Gd(iii)–Cu(ii) complex: method assessment, magnetic coupling mechanism and magneto-structural correlations

Di- and Triphosphate Recognition and Sensing with Mono- and Dinuclear Fluorescent Zinc(II) Complexes: Clues for the Design of Selective Chemosensors for Anions in Aqueous Media

Dynamic control of magnetic nanowires by light-induced domain-wall kickoffs

Enhanced vapor-phase processing in fluorinated Fe4 single-molecule magnets

First coordination compounds based on a bis(imino nitroxide) biradical and 4f metal ions: synthesis, crystal structures and magnetic properties

Giant spin-phonon bottleneck effects in evaporable vanadyl-based molecules with long spin coherence

Highly Axial Magnetic Anisotropy in a N3 O5 Dysprosium(III) Coordination Environment Generated by a Merocyanine Ligand.

Improved slow magnetic relaxation in optically pure helicene-based DyIII single molecule magnets

Intra-molecular origin of the spin-phonon coupling in slow-relaxing molecular magnets.

Magnetic Bistability in a Submonolayer of Sublimated Fe4 Single-Molecule Magnets

Magnetic Cationic Copper(II) Chains and a Mononuclear Cobalt(II) Complex Containing [Ln(hfac)4]- Blocks as Counterions

Magnetic and Optical Properties of Cu(II)−Bis(oxamato) Complexes: Combined Quantum Chemical Density Functional Theory and Vibrational Spectroscopy Studies

Magnetic fingerprint of individual Fe4 molecular magnets under compression by a scanning tunnelling microscope

Magnetic slow relaxation in a Metal Organic Framework made of chains of ferromagnetically coupled Single-Molecule Magnets.

Metal−Metal Interactions as a Function of Bridging Ligand Topology: An Electrochemical, Spectroelectrochemical, and Magnetic Study on Dinuclear Oxo-Mo(V) Complexes with Various Isomers of Dihydroxynaphthalene as Bridging Ligand

Modeling thiols on Au(111): Structural, thermodynamic and magnetic properties of simple thiols and thiol-radicals

Molecular magnets and surfaces: A promising marriage. A DFT insight

Mono- and di-nuclear tris(pyrazolyl)borato-oxo-tungsten(v) complexes with phenolate ligands: syntheses and structures, and magnetic, electrochemical and UV/Vis/NIR spectroscopic properties

Mononuclear, dinuclear, and pentanuclear [[N,S(thiolate)]iron(II)] complexes: nuclearity control, incorporation of hydroxide bridging ligands, and magnetic behavior.

Mössbauer spectroscopy of a monolayer of single molecule magnets

On the importance of the biquadratic terms in exchange coupled systems: A post-HF investigation

On the kinetics and thermodynamics of S–X (X = H, CH3, SCH3, COCH3, and CN) cleavage in the formation of self-assembled monolayers of alkylthiols on Au(111)

Polyamine receptors containing dipyridine or phenanthroline units: clues for the design of fluorescent chemosensors for metal ions.

Probing Vibrational Symmetry Effects and Nuclear Spin Economy Principles in Molecular Spin Qubits

Quantum dynamics of a single molecule magnet on superconducting Pb(111)

Quantum tunnelling of the magnetization in a monolayer of oriented single-molecule magnets.

Relaxation Dynamics and Magnetic Anisotropy in a Low-Symmetry DyIIIComplex

Room temperature control of spin states in a thin film of a photochromic iron(ii) complex

SMM Behavior Tuned by an Exchange Coupling LEGO Approach for Chimeric Compounds: First 2p-3d-4f Heterotrispin Complexes with Different Metal Ions Bridged by One Aminoxyl Group

Single molecule magnets grafted on gold: magnetic properties from ab initio molecular dynamics

Slow Magnetic Relaxation in Chiral Helicene-Based Coordination Complex of Dysprosium

Solution structure of a pentachromium(ii) single molecule magnet from DFT calculations, isotopic labelling and multinuclear NMR spectroscopy

Spin-Density Map of the Triplet Ground State of a Titanium(IV) Complex with Schiff-Base Diquinone Radical Ligands: An Investigation Using Polarized-Neutron Diffraction and Density-Functional Theory This work was supported by the 3MD EU network (cont

Strong Ferromagnetic Interactions in[V8O14(H−2taci)2]: An Unprecedented Large Spin Ground State for a Vanadyl Cluster

Surface effects on a photochromic spin-crossover iron(ii) molecular switch adsorbed on highly oriented pyrolytic graphite

Synthesis and characterization of new oligomeric and polymeric complexes based on the [CuII(bpca)]+ unit [Hbpca=bis(2-pyridylcarbonyl)amine]

Tetrathiafulvalene-Based Helicene Ligand in the Design of a Dysprosium Field-Induced Single-Molecule Magnet

The Challenge of Thermal Deposition of Coordination Compounds: Insight into the Case of an Fe4 Single Molecule Magnet

The Origin of Magnetic Anisotropy and Single-Molecule Magnet Behavior in Chromium(II)-Based Extended Metal Atom Chains

The Role of Anisotropic Exchange in Single Molecule Magnets: A CASSCF/NEVPT2 Study of the Fe 4 SMM Building Block [Fe 2 (OCH 3 ) 2 (dbm) 4 ] Dimer

The Role of Anisotropic Exchange in Single Molecule Magnets: A CASSCF/NEVPT2 Study of the Fe4 SMM Building Block [Fe2(OCH3)2(dbm)4] Dimer

The disclosure of mesoscale behaviour of a 3d-SMM monolayer on Au(111) through a multilevel approach.

The role of anharmonic phonons in under-barrier spin relaxation of single molecule magnets.

Toward Mesoscale Properties of Self-Assembled Monolayers of SMM on Au(111): An Integrated Ad Hoc FF and DFT Study

Tunable Spin–Superconductor Coupling of Spin 1/2 Vanadyl Phthalocyanine Molecules

UHV deposition and characterization of a mononuclear iron(III) β-diketonate complex on Au(111).

Valence electronic structure of sublimated Fe4single-molecule magnets: an experimental and theoretical characterization

cis-Pt I2(NH3)2: a reappraisal