Federico TOTTI

Ruolo attuale:: Professore Associato
SSD:: CHEM-03/A - Chimica generale e inorganica
Afferenza organizzativa:: Dipartimento di Chimica 'Ugo Schiff' - DICUS

Recapiti

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	federico.totti(AT)unifi.it

Ulteriori Recapiti

https://www.lamm.unifi.it/vp-184-federico-totti.html

Federico TOTTI

Orario di ricevimento (aggiornato al 05/03/2010) Previo appuntamento

Federico TOTTI

Biografia

Federico Totti nato a Firenze il 5/5/1971

Corso di Studi & Ricerca Pre-Ruolo
10/1990 - 7/1995	Corso di Laurea in Chimica Università di Firenze, Facoltà di Scienze M.F. e N. Esame di Laurea su “Caratterizzazione e Reattività di Composti Organomercuriali con Metodi Quantomeccanici" Relatore: Prof. A. Bencini; Correlatore Prof. R. Righini
5/1996 - 10/1996	Borsa di Studio assegnata dal Consorzio I.N.C.M. Tema di ricerca: “Indagini Teoriche su Interazioni Magnetiche”
3/2000	Borsa di Studio Ministeriale di Dottorato in “Scienza e Tecnologia dei Materiali” nel Novembre 1996 e conseguito il titolo di Dottore di Ricerca il 24 Marzo 2000 presentando una dissertazione finale dal titolo: "DFT Modeling of Magnetic Interactions in Molecular Materials"
7/2000 - 6/2002	Assegno di Ricerca Biennale presso la Facoltà di Chimica per l'“Interpretazione delle Proprietà Magnetiche di Materiali Molecolari e Solidi Periodici con la Teoria del Funzionale della Densità Eletronica”
7/2002 - 6/2004	Assegno di Ricerca Biennale presso la Facoltà di Chimica per lo “Sviluppo e applicazioni di metodi quantomeccanici per l'interpretazione delle proprietà magnetiche di Materiali Molecolari”
7/2004 - 4/2005	Borsa di Studio per il Network Europeo QuEMolNa (Quantum Effects in Molecular Nanomagnets)
5/2005 - 8/2006	Contratto di Ricerca FIRB per lo studio di Composti molecolari e materiali ibridi nanostrutturati con proprietà ottiche risonanti e non risonanti per dispositivi fotonici

Federico TOTTI

Curriculum

Carriera Accademica
09/2006 - 09/17	Ricercatore a Tempo Indeterminato CHIM/03 (confermato nel 2010) presso il Dip. di Chimica dell'Università degli Studi di Firenze
10/2009 - 09/17	Professore Aggregato CHIM/03 presso il Dip. di Chimica dell'Università degli Studi di Firenze per la Scuola di Scienze Matematiche, Fisiche e Naturali
10/2017 - oggi	Professore Associato CHIM/03 presso il Dip. di Chimica dell'Università degli Studi di Firenze per la Scuola di Scienze Matematiche, Fisiche e Naturali
2012 2017	Abilitato come Professore associato (ASN 2012) 03/A2 - Modelli e Metodologie per le Scienze Chimiche 03/B1 - Fondamenti delle scienze chimiche e sistemi inorganici 03/B2 – Fondamenti Chimici delle Tecnologie Abilitato come Professore ordinario (ASN 2016) 03/B2 - Fondamenti Chimici delle Tecnologie 03/B1 - Fondamenti delle scienze chimiche e sistemi inorganici
	Soggiorni all’estero come Visiting Researcher: Nel 2007 è stato invitato per un periodo di quindici giorni al Dip. di Fisica dell’Università A. Mickiewicz, Poznan (Polonia) Nel 2015 è stato invitato per un periodo di quindici giorni al Dip. di Chimica dell’Universidade Federal Fluminense”, Niteroi (Brasile)
Valutazione della Qualità della Ricerca: (VQR 2004-2010) Giudizio: Eccellente VQR 2011-2014 Giudizio: Eccellente

Ruoli Istituzionali
2010 - 2013	Membro della Giunta del Dipartimento di Chimica “U. Schiff”
2010 - 2014 2016 - 2021	Membro del Collegio Docenti del Dottorato in “Scienze Chimiche” presso l'Università degli Studi di Firenze
2015 - oggi	Referente per il Dipartimento di Chimica “U. Schiff” della sottounità del nodo SMART afferente al CECAM (Centre Européen de Calcul Atomique et Moléculaire)
2017 - oggi	Membro del Comitato della Didattica per il Corso di Laurea in Chimica
2019- oggi	Membro del Comitato Operativo per l'Infrastruttura di calcolo dell’Ateneo (UniFi)

Attività di Ricerca

1995 - oggi

Co-autore di 100 pubblicazioni (di cui 1 sottomessa) a riviste internazionali, 1 capitolo di un libro e 2 contributi a congressi nei 29 anni di attività

Autore dipiù di 150 comunicazioni a congressi e meeting nazionali/internazionali delle quali:

- 20 orali (13 a invito) ed 1 scritta a invito

- Co-autore di 21 orali nel solo periodo 2014-24

- 10 seminari a invito in strutture nazionali ed internazionali

In dettaglio:

- Pubblicazioni come Corresponding Author: 35 pubblicate e 2 da sottomettere

- h-index: 37 (Scopus), 38 (Google Scholar)

-Citazioni totali: 4685 (Scopus), 5426 (Google Scholar)

- IF medio sulle pubblicazioni (100) (1995-2024): 8.0

- Sopra le tre soglie da Commissario ASN (2022)

Attività Progettuale

FT ha partecipato come partecipante e come responsabile scientifico a progetti di carattere nazionale ed europeo.

A livello nazionale, figura come responsabile scientifco in 5 progetti ISCRA (1 di tipo A e 1 di tipo B) e come responsabile di unità in 1 PRIN. Ha partecipato a 8 PRIN, 2 FIRB, 1 CNR-PROMO e 1 POR della Regione Toscana. E' referente scientifico per UniFi del Centro Nazionale 1.

A livello europeo, FT figura come responsabile scientifco in 1 progetto PRACE (tier-0) e in 1 progetto DECI (tier-1). Ha partecipato all’interno del VII Programma Quadro Europeo (FP7) a “MolSpinQIP” e all’ERC “Molnanomas”; all’interno del FP5-6 ha partecipato al Marie Curie Training Network “QUEMOLNA” e al network di eccellenza “MAGMANet”. In nuce, in un 1 ERC (starting grant), 2 ERC (advanced grant), 1 ERC (synergy grant), 2 DECI, 8 PRIN, 2 FET, 2 FIRB, 1 COST, 1 Network of Excellence.

Per quanto riguarda la strumentazione di ricerca, FT ha avuto dal 2009 un regolare accesso alle infrastrutture HPC (High Performance Computing) sia a livello nazionale che europeo/extra europeo attraverso il finanziamento di progetti di ricerca di alto impatto a livello nazionale ed europeo approvati attraverso procedure di revisione tra pari (vedi sopra progetti ISCRA, DECI e PRACE).

FT ha, inoltre, accesso esclusivo anche alle risorse HPC locali che consistono in due cluster Linux-Infiniband (640 core su 5 nodi con ib HDR [2024], 548 core su 24 nodi con ib QDR [2012]) di cui ha in gestione diretta la configurazione hardware e software. Il primo cluster di 80 core su 11 nodi ib DDR [2002] è stato progettato, assemblato e gestito da F. Totti e A. Bencini (quest'ultimo fino al 2008).

Attività di Referee
Referee per alcune tra le riviste internazionali più importanti:
Wiley–VCH	Angewandte Chemie, Chemistry – An European Journal
RCS	Chemical Communications, Chemical Physics and Physical Chemistry, Nanoscale
ACS	Journal of the American Chemical Society, Inorganic Chemistry, Journal of Chemical Theory and Computation, Langmuir, Journal of Physical Chemistry
Elsevier	Chemical Physics Letters, Inorganica Chimica Acta, Surface Science
APS	Physical Review B, Physical Review Letters
Spinger	Nature & Nature Communications
Referee per istituzioni Nazionali:
ISCRA	*Italian SuperComputing Resource Allocation*
INSTM	Consorzio Interuniversitario Nazionale per la Scienza e Tecnologia dei Materiali
VQN	Italian Research Quality Assessment
Referee per istituzioni Europee:
PRACE/EuroHPC	Partnership for Advanced Computing in Europe (Comunitè Europea)
COST	European Cooperation in Science and Technology (CE)
HORIZON	Research and innovation (CE)
DFG	German Research Foundation (Germania)
UEFISCDI	The Executive Agency for Higher Education, Research, Development and Innovation Funding (Romania)
NCN	National Science Centre (Narodowe Centrum Nauki) (Polonia)
GCCR	Czech Science Foundantion (CZ)

Partecipazioni a Comitati Scientifici di Convegni
9/2013	Membro del Program Committee del Minisymposium on HPC Applications in Physical Sciences parte del part of the 10^th International Conference on Parallel Processing and Applied Mathematics PPAM 2013, Varsavia (Polonia)
9/2015	Membro del Program Committee del Minisymposium on HPC Applications in Physical Sciences parte del part of the 11^th International Conference on Parallel Processing and Applied Mathematics PPAM 2015, Krakow (Polonia)
9/2017	Membro del Program Committee del Minisymposium on HPC Applications in Physical Sciences parte del part of the 11^th International Conference on Parallel Processing and Applied Mathematics PPAM 2017, Lublin (Polonia)
9/2019	Membro del Program Committee del Minisimposium on "HPC Applications in Physical Sciences: 13th International Conference on Parallel Processing and Applied Mathematics (PPAM 2019)", Byalistok, (POLAND) from 08-09-2019 to 11-09-2019
9/2019	Membro del Comitato Organizzatore e di quello di Programma del 7th European Conference on Molecular Magnetism (ECMM), Florence, (ITALY). Chair della Poster Session, dal 15-09-2019 to 18-09-2019
2/2021	(Co-Chair) MAGNET 2021: 7th Italian Conference on Magnetism (virtual mode) dal 11-02-2021 a 12-02-2021
2/2022	(Co-Chair) MAGNET 2022: 7th Italian Conference on Magnetism dal 09-02-2022 a 11-02-2022

Federico TOTTI

Interessi

Soggetti di ricerca: Correlazione tra struttura e proprietà magnetiche ed elettroniche di sistemi inorganici allo stato solido; Magneti a singola molecola; Magneti a singola catena; Molecole ancorate su superfici conduttrici; Tecniche di indagine di proprietà magnetiche; Struttura elettronica di complessi metallici; Radicali Nitronil Nitrossidi; Interazioni magnetiche tra ioni metallici e tra ioni metallici e radicali organici; Materiali magnetici basso-dimensionali; Sistemi magnetici contenenti ioni delle terre rare; Sistemi magnetici su superfici metalliche, superconduttori e isolanti.

Metodi d’indagine: Misure di suscettività a bassa temperatura; Uso delle tecniche di minimizzazione per la riproduzione delle misure di scuscettività e di raccolta di dati strutturali; Determinazione delle proprietà strutturali di sistemi isolati, in fase cristallina o ibrida (superfici, substrato@superfici) tramite metodi periodici basati sul funzionale della densità (pDFT) sia statici che dinamici (dinamica molecolare pDFT e classica); Determinazione stati eccitati elettronici di sistemi contenenti ioni di metalli di transione e/o ioni lantanidi e/o radicali organici tramite metodi post-HF(CASSCF, ORMAS, NEVPT2) e DFT (TD-DFT, stato di transizione di Slater); Determinazione delle interazioni di scambio magnetico tramite metodo Broken-Symmetry/DFT e via metodi post-HF; Determinazione di interazioni di doppio scambio via DFT; Determinazione di interazioni di scambio anisotropo e di ordine superiore tramite metodi post-HF; Determinazione di parametri termodinamici tramite metodi DFT, pDFT e post-HF;

Federico TOTTI

Pubblicazioni

Legenda

Contributo su rivista |

Articolo su libro |

Libro |

Contributo in atti di convegno (proceeding) |

Brevetto |

Curatela | Altro

Altro |

Tesi di Dottorato

Albino, Andrea; Buonocore, Francesco; Celino, Massimo; Totti, Federico (2024). The chimera of 2D- and 1D-graphene magnetization by hydrogenation or fluorination: critically revisiting old schemes and proposing new ones by ab initio methods. NANOSCALE ADVANCES, vol. 6, pp. 1106-1121, ISSN:2516-0230 DOI Accesso ONLINE all'editore

Ranieri, Davide; Santanni, Fabio; Privitera, Alberto; Albino, Andrea; Salvadori, Enrico; Chiesa, Mario; Totti, Federico; Sorace, Lorenzo; Sessoli, Roberta (2023). An Exchange Coupled meso-meso Linked Vanadyl Porphyrin Dimer for Quantum Information Processing. CHEMICAL SCIENCE, vol. 14, pp. 61-69, ISSN:2041-6520 DOI Accesso ONLINE all'editore

Briganti, Matteo; Totti, Federico (2023). Molecular Magnets on Surfaces: In Silico Recipes for a Successful Marriage. In: Liviu F. Chibotaru, Rémi Maurice, Nicolas Suaud, Nathalie Guihéry, Giang Truong Nguyen, Liviu Ungur, Jürgen Schnack, Hélène Bolvin, Alessandro Lunghi, Sourav Dey, Tanu Sharma, Arup Sarkar, Gopalan Rajaraman, Matteo Briganti, Federico Totti, Eliseo Ruiz, Daniel Aravena. Computational Modelling of Molecular Nanomagnets, pp. 395-444 Springer, Cham, ISBN:9783031310379., vol. 34: DOI

Ranieri, Davide; Privitera, Alberto; Santanni, Fabio; Urbanska, Karolina; Strachan, Grant J; Twamley, Brendan; Salvadori, Enrico; Liao, Yu-Kai; Chiesa, Mario; Senge, Mathias O; Totti, Federico; Sorace, Lorenzo; Sessoli, Roberta (2023). A Heterometallic Porphyrin Dimer as a Potential Quantum Gate: Magneto-Structural Correlations and Spin Coherence Properties. ANGEWANDTE CHEMIE. INTERNATIONAL EDITION, pp. e202312936-e202312936, ISSN:1433-7851 DOI

Bondì, Luca; Garden, Anna L.; Totti, Federico; Jerabek, Paul; Brooker, Sally (2022). Quantitative Assessment of Ligand Substituent Effects on σ‐ and π‐Contributions to Fe−N Bonds in Spin Crossover Fe II Complexes. CHEMISTRY-A EUROPEAN JOURNAL, vol. 28, pp. 1-13, ISSN:0947-6539 DOI

Briganti, Matteo; Serrano, Giulia; Poggini, Lorenzo; Sorrentino, Andrea Luigi; Cortigiani, Brunetto; de Camargo, Luana Carol; Soares, Jaísa Fernandes; Motta, Alessandro; Caneschi, Andrea; Mannini, Matteo; Totti, Federico; Sessoli, Roberta (2022). Mixed-Sandwich Titanium(III) Qubits on Au(111): Electron Delocalization Ruled by Molecular Packing. NANO LETTERS, pp. 0-6, ISSN:1530-6984 DOI Accesso ONLINE all'editore

Fernandes C.M.; Pina V.G.S.S.; Alfaro C.G.; de Sampaio M.T.G.; Massante F.F.; Alvarez L.X.; Barrios A.M.; Silva J.C.M.; Alves O.C.; Briganti M.; Totti F.; Ponzio E.A. (2022). Innovative characterization of original green vanillin-derived Schiff bases as corrosion inhibitors by a synergic approach based on electrochemistry, microstructure, and computational analyses. COLLOIDS AND SURFACES. A, PHYSICOCHEMICAL AND ENGINEERING ASPECTS, vol. 641, pp. 128540-128540, ISSN:0927-7757 DOI

Bondì, Luca; Brooker, Sally; Totti, Federico (2021). Accurate prediction of pressure and temperature T1/2 variation in solid state spin crossover by ab initio methods: the [CoII(dpzca)2] case. JOURNAL OF MATERIALS CHEMISTRY. C, vol. 9, pp. 14256-14268, ISSN:2050-7526 DOI Accesso ONLINE all'editore

Briganti M.; Lucaccini E.; Chelazzi L.; Ciattini S.; Sorace L.; Sessoli R.; Totti F.; Perfetti M. (2021). Magnetic Anisotropy Trends along a Full 4f-Series: The fn+7Effect. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 143, pp. 8108-8115, ISSN:0002-7863 DOI

Briganti M.; Santanni F.; Tesi L.; Totti F.; Sessoli R.; Lunghi A. (2021). A Complete Ab Initio View of Orbach and Raman Spin-Lattice Relaxation in a Dysprosium Coordination Compound. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 143, pp. 13633-13645, ISSN:0002-7863 DOI Accesso ONLINE all'editore

Poggini L.; Lunghi A.; Collauto A.; Barbon A.; Armelao L.; Magnani A.; Caneschi A.; Totti F.; Sorace L.; Mannini M. (2021). Chemisorption of nitronyl-nitroxide radicals on gold surface: An assessment of morphology, exchange interaction and decoherence time. NANOSCALE, vol. 13, pp. 7613-7621, ISSN:2040-3364 DOI

Albino A.; Benci S.; Atzori M.; Chelazzi L.; Ciattini S.; Taschin A.; Bartolini P.; Lunghi A.; Righini R.; Torre R.; Totti F.; Sessoli R. (2021). Temperature Dependence of Spin-Phonon Coupling in [VO(acac)2]: A Computational and Spectroscopic Study. JOURNAL OF PHYSICAL CHEMISTRY. C, vol. 125, pp. 22100-22110, ISSN:1932-7447 DOI

Poggini L.; Tancini E.; Danieli C.; Sorrentino A.L.; Serrano G.; Lunghi A.; Malavolti L.; Cucinotta G.; Barra A.-L.; Juhin A.; Arrio M.-A.; Li W.; Otero E.; Ohresser P.; Joly L.; Kappler J.P.; Totti F.; Sainctavit P.; Caneschi A.; Sessoli R.; Cornia A.; Mannini M. (2021). Engineering Chemisorption of Fe4 Single-Molecule Magnets on Gold. ADVANCED MATERIALS INTERFACES, vol. 8, pp. 2101182-2101190, ISSN:2196-7350 DOI Accesso ONLINE all'editore

Briganti M.; Totti F.; Andruh M. (2021). Hetero-tri-spin systems: An alternative stairway to the single molecule magnet heaven?. DALTON TRANSACTIONS, vol. 50, pp. 15961-15972, ISSN:1477-9226 DOI Accesso ONLINE all'editore

Briganti M.; Totti F. (2021). Magnetic anisotropy on demand exploiting high-pressure as remote control: anab initioproof of concept. DALTON TRANSACTIONS, vol. 50, pp. 10621-10628, ISSN:1477-9226 DOI Accesso ONLINE all'editore

Luca Bondì, Sally Brooker, Federico Totti, Anna Garden (2021). Towards Predictable Tuning of Spin Crossover. (Tutor: Sally Brooker, Federico Totti, Anna Garden)

Santanni F.; Albino A.; Atzori M.; Ranieri D.; Salvadori E.; Chiesa M.; Lunghi A.; Bencini A.; Sorace L.; Totti F.; Sessoli R. (2021). Probing Vibrational Symmetry Effects and Nuclear Spin Economy Principles in Molecular Spin Qubits. INORGANIC CHEMISTRY, vol. 60, pp. 140-151, ISSN:0020-1669 DOI

Camargo, Luana C.; Briganti, Matteo; Santana, Francielli S.; Stinghen, Danilo; Ribeiro, Ronny R.; Nunes, Giovana G.; Soares, Jaísa F.; Salvadori, Enrico; Chiesa, Mario; Benci, Stefano; Torre, Renato; Sorace, Lorenzo; Totti, Federico; Sessoli, Roberta (2021). Exploring the Organometallic Route to Molecular Spin Qubits: The [CpTi(cot)] Case. ANGEWANDTE CHEMIE. INTERNATIONAL EDITION, vol. 60, pp. 2588-2593, ISSN:1433-7851 DOI Accesso ONLINE all'editore

Santana F.S.; Briganti M.; Allao Cassaro R.A.; Totti F.; Ribeiro R.R.; Hughes D.L.; Nunes G.G.; Reis D.M. (2020). An oxalate-bridged copper(II) complex combining monodentate benzoate, 2,20-bipyridine and aqua ligands: Synthesis, crystal structure and investigation of magnetic properties. MOLECULES, vol. 25, pp. 1898-1915, ISSN:1420-3049 DOI

Serrano G.; Poggini L.; Briganti M.; Sorrentino A.L.; Cucinotta G.; Malavolti L.; Cortigiani B.; Otero E.; Sainctavit P.; Loth S.; Parenti F.; Barra A.-L.; Vindigni A.; Cornia A.; Totti F.; Mannini M.; Sessoli R. (2020). Quantum dynamics of a single molecule magnet on superconducting Pb(111). NATURE MATERIALS, vol. 19, pp. 546-551, ISSN:1476-1122 DOI Accesso ONLINE all'editore

Cornia A.; Barra A.-L.; Bulicanu V.; Clerac R.; Cortijo M.; Hillard E.A.; Galavotti R.; Lunghi A.; Nicolini A.; Rouzieres M.; Sorace L.; Totti F. (2020). The Origin of Magnetic Anisotropy and Single-Molecule Magnet Behavior in Chromium(II)-Based Extended Metal Atom Chains. INORGANIC CHEMISTRY, vol. 59, pp. 1763-1777, ISSN:0020-1669 DOI

Machado Fernandes C.; Faro L.V.; Pina V.G.S.S.; de Souza M.C.B.V.; Boechat F.C.S.; de Souza M.C.; Briganti M.; Totti F.; Ponzio E.A. (2020). Study of three new halogenated oxoquinolinecarbohydrazide N-phosphonate derivatives as corrosion inhibitor for mild steel in acid environment. SURFACES AND INTERFACES, vol. 21, pp. 100773-100787, ISSN:2468-0230 DOI

Bondi L.; Garden A.L.; Jerabek P.; Totti F.; Brooker S. (2020). Quantitative and Chemically Intuitive Evaluation of the Nature of M−L Bonds in Paramagnetic Compounds: Application of EDA-NOCV Theory to Spin Crossover Complexes. CHEMISTRY-A EUROPEAN JOURNAL, pp. 1-10, ISSN:0947-6539 DOI Accesso ONLINE all'editore

Fernandez Garcia, Guglielmo; Montigaud, Vincent; Norel, Lucie; Cador, Olivier; Le Guennic, Boris; Totti, Federico; Pointillart, Fabrice (2019). Redox-Active Dysprosium Single-Molecule Magnet: Spectro-Electrochemistry and Theoretical Investigations. MAGNETOCHEMISTRY, vol. 5, pp. 46-59, ISSN:2312-7481 DOI Accesso ONLINE all'editore

Pointillart, Fabrice*; Ou-Yang, Jiang-Kun; Fernandez Garcia, Guglielmo; Montigaud, Vincent; Flores Gonzalez, Jessica; Marchal, Rémi; Favereau, Ludovic; Totti, Federico; Crassous, Jeanne; Cador, Olivier; Ouahab, Lahcène; Le Guennic, Boris (2019). Tetrathiafulvalene-Based Helicene Ligand in the Design of a Dysprosium Field-Induced Single-Molecule Magnet. INORGANIC CHEMISTRY, vol. 58, pp. 52-56, ISSN:0020-1669 DOI Accesso ONLINE all'editore

Poggini, Lorenzo; Londi, Giacomo; Milek, Magdalena; Naim, Ahmad; Lanzilotto, Valeria; Cortigiani, Brunetto; Bondino, Federica; Magnano, Elena; Otero, Edwige; Sainctavit, Philippe; Arrio, Marie-Anne; Juhin, Amélie; Marchivie, Mathieu; Khusniyarov, Marat M; Totti, Federico; Rosa, Patrick; Mannini, Matteo (2019). Surface effects on a photochromic spin-crossover iron(ii) molecular switch adsorbed on highly oriented pyrolytic graphite. NANOSCALE, vol. 11, pp. 20006-20014-20014, ISSN:2040-3364 DOI

De Souza, Mateus S.; Briganti, Matteo; Reis, Samira G.; Stinghen, Danilo; Bortolot, Carolina S.; Cassaro, Rafael A. A.; Guedes, Guilherme P.; Da Silva, Fernando C.; Ferreira, Vitor F.; Novak, Miguel A.; Soriano, Stéphane*; Totti, Federico; Vaz, Maria G. F. (2019). Magnetic Cationic Copper(II) Chains and a Mononuclear Cobalt(II) Complex Containing [Ln(hfac)4]- Blocks as Counterions. INORGANIC CHEMISTRY, vol. 58, pp. 1976-1987, ISSN:0020-1669 DOI Accesso ONLINE all'editore

Patrascu A.A.; Briganti M.; Soriano S.; Calancea S.; Allao Cassaro R.A.; Totti F.; Vaz M.G.F.; Andruh M. (2019). 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. INORGANIC CHEMISTRY, vol. 58, pp. 13090-13101, ISSN:0020-1669 DOI Accesso ONLINE all'editore

Cimatti, I.; Bondì, L.; Serrano, G.; Malavolti, L.; Cortigiani, B.; Velez-Fort, E.; Betto, D.; Ouerghi, A.; Brookes, N. B.; Loth, S.; Mannini, M.; Totti, F.; Sessoli, R. (2019). Vanadyl phthalocyanines on graphene/SiC(0001): toward a hybrid architecture for molecular spin qubits. NANOSCALE HORIZONS, pp. 0-0, ISSN:2055-6756 DOI Accesso ONLINE all'editore

Briganti, Matteo; Garcia, Guglielmo Fernandez; Jung, Julie; Sessoli, Roberta; Le Guennic, Boris; Totti, Federico (2019). Covalency and magnetic anisotropy in lanthanide single molecule magnets: the DyDOTA archetype. CHEMICAL SCIENCE, pp. 1-2, ISSN:2041-6520 DOI Accesso ONLINE all'editore

Poggini, Lorenzo; Milek, Magdalena; Londi, Giacomo; Naim, Ahmad; Poneti, Giordano; Squillantini, Lorenzo; Magnani, Agnese; Totti, Federico; Rosa, Patrick; Khusniyarov, Marat M.; Mannini, Matteo (2018). Room temperature control of spin states in a thin film of a photochromic iron(ii) complex. MATERIALS HORIZONS, vol. 5, pp. 506-513, ISSN:2051-6347 DOI Accesso ONLINE all'editore

Malavolti, Luigi; Briganti, Matteo; Hänze, Max; Serrano, Giulia; Cimatti, Irene; McMurtrie, Gregory; Otero, Edwige; Ohresser, Philippe; Totti, Federico; Mannini, Matteo; Sessoli, Roberta; Loth, Sebastian (2018). Tunable Spin-Superconductor Coupling of Spin 1/2 Vanadyl Phthalocyanine Molecules. NANO LETTERS, vol. 18, pp. 7955-7961, ISSN:1530-6984 DOI Accesso ONLINE all'editore

Huang, Gang; Fernandez-Garcia, Guglielmo; Badiane, Insa; Camarra, Magatte; Freslon, Stéphane; Guillou, Olivier; Daiguebonne, Carole; Totti, Federico; Cador, Olivier; Guizouarn, Thierry; Le Guennic, Boris*; Bernot, Kevin (2018). Magnetic Slow Relaxation in a Metal–Organic Framework Made of Chains of Ferromagnetically Coupled Single-Molecule Magnets. CHEMISTRY-A EUROPEAN JOURNAL, vol. 24, pp. 6983-6991, ISSN:0947-6539 DOI Accesso ONLINE all'editore

Dirvanauskas, Aivaras; Galavotti, Rita; Lunghi, Alessandro; Nicolini, Alessio; Roncaglia, Fabrizio; Totti, Federico; Cornia, Andrea* (2018). Solution structure of a pentachromium(II) single molecule magnet from DFT calculations, isotopic labelling and multinuclear NMR spectroscopy. DALTON TRANSACTIONS, vol. 47, pp. 585-595, ISSN:1477-9226 DOI Accesso ONLINE all'editore

Guglielmo Fernandez Garcia, Alessandro Lunghi, Federico Totti, Roberta Sessoli (2018). The disclosure of mesoscale behaviour of a 3d-SMM monolayer on Au(111) through a multilevel approach. NANOSCALE, vol. 10, pp. 4096-4104, ISSN:2040-3364 DOI Accesso ONLINE all'editore

Cini, Alberto; Mannini, Matteo; Totti, Federico; Fittipaldi, Maria; Spina, Gabriele; Chumakov, Aleksandr; Rüffer, Rudolf; Andrea, Cornia; Sessoli, Roberta (2018). Mössbauer spectroscopy of a monolayer of single molecule magnets. NATURE COMMUNICATIONS, vol. 9, pp. 0-0, ISSN:2041-1723 DOI

Fernandez Garcia, Guglielmo; Guettas, Djamila; Montigaud, Vincent; Larini, Paolo; Sessoli, Roberta; Totti, Federico; Cador, Olivier*; Pilet, Guillaume; Le Guennic, Boris (2018). A Dy4 Cubane: A New Member in the Single-Molecule Toroics Family. ANGEWANDTE CHEMIE. INTERNATIONAL EDITION, vol. 57, pp. 17089-17093, ISSN:1433-7851 DOI Accesso ONLINE all'editore

Patrascu, Andrei A.; Calancea, Sergiu; Briganti, Matteo; Soriano, Stã©phane; Madalan, Augustin M.; Cassaro, Rafael A. Allã£o; Caneschi, Andrea; Totti, Federico; Vaz, Maria G. F.; Andruh, Marius (2017). A chimeric design of heterospin 2p-3d, 2p-4f, and 2p-3d-4f complexes using a novel family of paramagnetic dissymmetric compartmental ligands. CHEMICAL COMMUNICATIONS, vol. 53, pp. 6504-6507, ISSN:1359-7345 DOI Accesso ONLINE all'editore

Lunghi, Alessandro; Totti, Federico; Sanvito, Stefano; Sessoli, Roberta (2017). Intra-molecular origin of the spin-phonon coupling in slow-relaxing molecular magnets. CHEMICAL SCIENCE, vol. 8, pp. 6051-6059, ISSN:2041-6520 DOI Accesso ONLINE all'editore

Lunghi, Alessandro; Totti, Federico; Sessoli, Roberta; Sanvito, Stefano (2017). The role of anharmonic phonons in under-barrier spin relaxation of single molecule magnets. NATURE COMMUNICATIONS, vol. 8, pp. 14620-14626, ISSN:2041-1723 DOI Accesso ONLINE all'editore

Speed, S.; Feng, M.; Fernandez Garcia, G.; Pointillart, F.; Lefeuvre, B.; Riobé, F.; Golhen, S.; Le Guennic, B.; Totti, F.; Guyot, Y.; Cador, O.; Maury, O.; Ouahab, L. (2017). Lanthanide complexes involving multichelating TTF-based ligands. INORGANIC CHEMISTRY FRONTIERS, vol. 4, pp. 604-617, ISSN:2052-1545 DOI

Reis, Samira G.; Briganti, Matteo; Soriano, Stéphane; Guedes, Guilherme P.; Calancea, Sergiu; Tiseanu, Carmen; Novak, Miguel A.; del Águila-Sánchez, Miguel A.; Totti, Federico; Lopez-Ortiz, Fernando; Andruh, Marius; Vaz, Maria G. F. (2016). Binuclear Lanthanide-Radical Complexes Featuring Two Centers with Different Magnetic and Luminescence Properties. INORGANIC CHEMISTRY, vol. 55, pp. 11676-11684, ISSN:0020-1669 DOI Accesso ONLINE all'editore

Ou-Yang, J.-K.; Saleh, N.; Fernandez Garcia, G.; Norel, L.; Pointillart, F.; Guizouarn, T.; Cador, O.; Totti, F.; Ouahab, L.; Crassous, J.; Le Guennic, B. (2016). Improved Slow Magnetic Relaxation in Optically Pure Helicene- Based DyIII Single Molecule Magnet. CHEMICAL COMMUNICATIONS, vol. --, pp. 0-0, ISSN:1359-7345 DOI Accesso ONLINE all'editore

Lucaccini, Eva; Briganti, Matteo; Perfetti, Mauro; Vendier, Laure; Costes, Jean-Pierre; Totti, Federico; Sessoli, Roberta; Sorace, Lorenzo (2016). Relaxation Dynamics and Magnetic Anisotropy in a Low-Symmetry DyIII Complex. CHEMISTRY-A EUROPEAN JOURNAL, vol. 22, pp. 5552-5562, ISSN:0947-6539 DOI Accesso ONLINE all'editore

Reis, Samira G.; Briganti, Matteo; Martins, Daniel O. T. A.; Akpinar, Handan; Calancea, Sergiu; Guedes, Guilherme P.; Soriano, Stéphane; Andruh, Marius; Cassaro, Rafael A. A.; Lahti, Paul M; Totti, Federico; Vaz, Maria G. F. (2016). First coordination compounds based on a bis(imino nitroxide) biradical and 4f metal ions: Synthesis, crystal structures and magnetic properties. DALTON TRANSACTIONS, vol. 45, pp. 2936-2944, ISSN:1477-9226 DOI Accesso ONLINE all'editore

Lanzilotto, Valeria; Malavolti, Luigi; Ninova, Silviya; Cimatti, Irene; Poggini, Lorenzo; Cortigiani, Brunetto; Mannini, Matteo; Totti, Federico; Cornia, Andrea; Sessoli, Roberta (2016). The Challenge of Thermal Deposition of Coordination Compounds: Insight into the Case of an Fe4 Single Molecule Magnet. CHEMISTRY OF MATERIALS, vol. 28, pp. 7693-7702, ISSN:0897-4756 DOI Accesso ONLINE all'editore

Lunghi, Alessandro; Totti, Federico (2016). 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. INORGANICS, vol. 4, pp. 28-38, ISSN:2304-6740 DOI Accesso ONLINE all'editore

Selvanathan, Pramila; Huang, Gang; Guizouarn, Thierry; Roisnel, Thierry; Fernandez-Garcia, Guglielmo; Totti, Federico; Le guennic, Boris; Calvez, Guillaume; Bernot, Kévin; Norel, Lucie; Rigaut, Stéphane (2016). Highly Axial Magnetic Anisotropy in a N3O5Dysprosium(III) Coordination Environment Generated by a Merocyanine Ligand. CHEMISTRY-A EUROPEAN JOURNAL, vol. 22, pp. 15222-15226, ISSN:0947-6539 DOI Accesso ONLINE all'editore

Tesi, L; Lunghi, A; Atzori, M; Lucaccini, E; Sorace, L; Totti, F; Sessoli, R (2016). Giant spin-phonon bottleneck effects in evaporable vanadyl-based molecules with long spin coherence. DALTON TRANSACTIONS, vol. 45, pp. 16635-16643, ISSN:1477-9234 DOI Accesso ONLINE all'editore

Bartoli, Francesco; Bencini, Andrea; Garau, Alessandra; Giorgi, Claudia; Lippolis, Vito; Lunghi, Alessandro; Totti, Federico; Valtancoli, Barbara (2016). Di- and triphosphate tecognition and sensing with mono- and dinuclear fluorescent zinc(II) complexes: clues for the design of selective chemosensors for anions in aqueous media. CHEMISTRY-A EUROPEAN JOURNAL, vol. 22, pp. 14890-14901, ISSN:0947-6539 DOI Accesso ONLINE all'editore

Fernandez-Garcia, Guglielmo; Flores Gonzalez, Jessica; Ou-Yang, Jiang-Kun; Saleh, Nidal; Pointillart, Fabrice; Cador, Olivier; Guizouarn, Thierry; Totti, Federico; Ouahab, Lahcène; Crassous, Jeanne; Le Guennic, Boris (2016). Slow Magnetic Relaxation in Chiral Helicene-Based Coordination Complex of Dysprosium. MAGNETOCHEMISTRY, vol. 3, pp. 2-13, ISSN:2312-7481 DOI Accesso ONLINE all'editore

Fernandez Garcia, Guglielmo; Lunghi, Alessandro; Totti, Federico; Sessoli, Roberta (2016). Toward Mesoscale Properties of Self-Assembled Monolayers of SMM on Au(111): An Integrated Ad Hoc FF and DFT Study. JOURNAL OF PHYSICAL CHEMISTRY. C, vol. 120, pp. 14774-14781, ISSN:1932-7447 DOI Accesso ONLINE all'editore

Burgess, Jacob A.J.; Malavolti, Luigi; Lanzilotto, Valeria; Mannini, Matteo; Yan, Shichao; Ninova, Silviya; Totti, Federico; Rolf-Pissarczyk, Steffen; Cornia, Andrea; Sessoli, Roberta; Loth, Sebastian (2015). Magnetic fingerprint of individual Fe4 molecular magnets under compression by a scanning tunnelling microscope. NATURE COMMUNICATIONS, vol. 6, pp. 8216-8222, ISSN:2041-1723 DOI Accesso ONLINE all'editore

Caneschi, Andrea; Gatteschi, Dante; Totti, Federico (2015). Molecular magnets and surfaces: A promising marriage. A DFT insight. COORDINATION CHEMISTRY REVIEWS, vol. 289-290, pp. 357-378, ISSN:0010-8545 DOI

Lunghi, Alessandro; Iannuzzi, Marcella; Sessoli, Roberta; Totti, Federico (2015). Single molecule magnets grafted on gold: magnetic properties from ab initio molecular dynamics. JOURNAL OF MATERIALS CHEMISTRY. C, vol. 3, pp. 7294-7304, ISSN:2050-7526 DOI

Marzo, Tiziano; Pillozzi, Serena; Hrabina, Ondrej; Kasparkova, Jana; Brabec, Viktor; Arcangeli, Annarosa; Bartoli, Gianluca; Severi, Mirko; Lunghi, Alessandro; Totti, Federico; Gabbiani, Chiara; Quiroga, Adóracion G; Messori, Luigi (2015). cis-Pt I2(NH3)2: a reappraisal. DALTON TRANSACTIONS, vol. 44, pp. 14896-14905, ISSN:1477-9234 DOI Accesso ONLINE all'editore

Malavolti, Luigi; Lanzilotto, Valeria; Ninova, Silviya; Poggini, Lorenzo; Cimatti, Irene; Cortigiani, Brunetto; Margheriti, Ludovica; Chiappe, Daniele; Otero, Edwige; Sainctavit, Philippe; Totti, Federico; Cornia, Andrea; Mannini, Matteo; Sessoli, Roberta (2015). Magnetic bistability in a submonolayer of sublimated Fe4 single-molecule magnets. NANO LETTERS, vol. 15, pp. 535-541, ISSN:1530-6984 DOI Accesso ONLINE all'editore

L. Poggini;S. Ninova;P. Graziosi;M. Mannini;V. Lanzilotto;B. Cortigiani;L. Malavolti;F. Borgatti;U. Bardi;F. Totti;I. Bergenti;V. A. Dediu;R. Sessoli (2014). A Combined Ion Scattering, Photoemission, and DFT Investigation on the Termination Layer of a La0.7Sr0.3MnO3 Spin Injecting Electrode. JOURNAL OF PHYSICAL CHEMISTRY. C, vol. 118, pp. 13631-13637, ISSN:1932-7447 DOI

Alessandro Lunghi; Federico Totti (2014). DFT Magnetic Characterization of a Fe4 SMMs Series: From Isotropic Exchange Interactions to Multi-Spin Zero Field Splitting.. JOURNAL OF MATERIALS CHEMISTRY. C, pp. 8333-8343, ISSN:2050-7526 DOI Accesso ONLINE all'editore

Irene Cimatti;Silviya Ninova;Valeria Lanzilotto;Luigi Malavolti;Luca Rigamonti;Brunetto Cortigiani;Matteo Mannini;Elena Magnano;Federica Bondino;Federico Totti;Andrea Cornia;Roberta Sessoli (2014). UHV deposition and characterization of a mononuclear iron(III) β-diketonate complex on Au(111). BEILSTEIN JOURNAL OF NANOTECHNOLOGY, vol. 5, pp. 2139-2148, ISSN:2190-4286 DOI

Silviya Ninova;Valeria Lanzilotto;Luigi Malavolti;Luca Rigamonti;Brunetto Cortigiani;Matteo Mannini;Federico Totti;Roberta Sessoli (2014). Valence Electronic Structure of Sublimated Fe4Single-Molecule Magnets: an Experimental and Theoretical Characterization. JOURNAL OF MATERIALS CHEMISTRY. C, vol. 2, pp. 9599-9608, ISSN:2050-7526 DOI Accesso ONLINE all'editore

E. Heintze; C. Clauβ; M.G. Pini; A. Rettori; F. Totti; M. Dressel; L. Bogani (2013). Dynamic control of magnetic nanowires by light-induced domain-wall kickoffs. NATURE MATERIALS, vol. 12, pp. 202-206, ISSN:1476-1122 DOI

Luca Rigamonti;Marco Piccioli;Luigi Malavolti;Lorenzo Poggini;Matteo Mannini;Federico Totti;Brunetto Cortigiani;Agnese Magnani;Roberta Sessoli;Andrea Cornia (2013). Enhanced Vapor-Phase Processing in Fluorinated Fe4Single-Molecule Magnets. INORGANIC CHEMISTRY, vol. 52, pp. 5897-5905, ISSN:0020-1669 DOI

Federico Totti ; Gopalan Rajaraman ; Marcella Iannuzzi ; Roberta Sessoli (2013). Computational Studies on SAMs of {Mn6} SMMs on Au(111): Do Properties Change Upon Grafting?. JOURNAL OF PHYSICAL CHEMISTRY. C, vol. 117, pp. 7186-7190, ISSN:1932-7447 DOI Accesso ONLINE all'editore

M. Jaccob; G. Rajaraman; F. Totti (2012). On the kinetics and thermodynamics of S–X (X 5 H, CH3, SCH3, COCH3, and CN) cleavage in the formation of self-assembled monolayers of alkylthiols on Au(111). THEORETICAL CHEMISTRY ACCOUNTS, vol. 131, pp. 1150-1160, ISSN:1432-2234 DOI

Carlucci L; Ciani G; Maggini S; Proserpio DM; Sessoli R; Totti F (2011). Synthesis and characterization of new oligomeric and polymeric complexes based on the [Cu(II)(bpca)](+) unit [Hbpca = bis(2-pyridylcarbonyl)amine]. INORGANICA CHIMICA ACTA, vol. 376, pp. 538-548, ISSN:0020-1693 DOI

M. Mannini; A. Cornia; L. Armelao; A. Magnani; P. Sainctavit; F. Totti; D. Gatteschi; R. Sessoli (2011). A multidisciplinary research under the aegis of the INSTM consortium, exploration of the properties of nanostructured magnetic molecules. In: XXIV Congresso Nazionale della Società Chimica Italiana, Lecce, 11-16 Settembre 2011, -, pp. ---.

G Rajaraman; A Caneschi; F Totti; D Gatteschi (2011). A Periodic mixed Gaussians-plane Waves DFT Study on Simple Thiols on Au(111): Adsorbate Species, Surface Reconstruction, and Thiols Functionalization. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 13, pp. 3886-3895, ISSN:1463-9076 DOI

M. Mannini; F. Pineider; C. Danieli; F. Totti; L. Sorace; Ph. Sainctavit; M.-A. Arrio; E. Otero; L. Joly; J. C. Cezar; A. Cornia; R. Sessoli (2010). Quantum tunnelling of the magnetization in a monolayer of oriented single-molecule magnets. NATURE, vol. 468, pp. 417-421, ISSN:0028-0836 DOI

G.Rajaraman; A.Caneschi; D.Gatteschi; F.Totti (2010). A DFT exploration of the organization of thiols on Au(111): a route to self-assembled monolayer of magnetic molecules. JOURNAL OF MATERIALS CHEMISTRY, vol. 20, pp. 10747-10754, ISSN:0959-9428 DOI

A.Bencini;G.Rajaraman;F.Totti;M.Tusa (2009). Modeling thiols on Au(111): Structural, thermodynamic and magnetic properties of simple thiols and thiol-radicals. SUPERLATTICES AND MICROSTRUCTURES, vol. 46, pp. 4-9, ISSN:0749-6036 DOI

G. Rajaraman; F. Totti; A. Bencini; A. Caneschi; R. Sessoli; D. Gatteschi (2009). Density functional studies on the exchange interaction of a dinuclear Gd(III)-Cu(II) Complex: Method assessment, magnetic coupling mechanism and magneto-structural correlations. DALTON TRANSACTIONS, vol. -, pp. 3153-3161, ISSN:1477-9226 DOI

C.Bazzicalupi; A.Bencini; S. Biagini; A. Bianchi; E. Faggi; C. Giorgi; M. Marchetta; F. Totti; B. Valtancoli (2009). Polyamine Receptors Containing Dipyridine or Phenanthroline Units:Clues for the Design of Fluorescent Chemosensors for Metal Ions. CHEMISTRY-A EUROPEAN JOURNAL, vol. 15, pp. 8049-8063, ISSN:0947-6539 DOI

A.BENCINI; F.TOTTI (2009). A Few Comments on the Application of DensityFunctional Theory to the Calculation of the MagneticStructure of Oligo-Nuclear Transition Metal Clusters. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, vol. 5, pp. 144-154, ISSN:1549-9618 DOI Accesso ONLINE all'editore

B. BRAUER; F. WEIGEND; F. TOTTI; D.R.T. ZAHN; T. RUFFER; G. SALVAN (2008). Magnetic and Optical Properties of Cu(II)-Bis(oxamato) Complexes: Combined Quantum Chemical Density Functional Theory and Vibrational Spectroscopy Studies. JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL, vol. 112, pp. 5585-5593, ISSN:1520-6106 DOI

A. BENCINI; F. TOTTI (2008). On the importance of the biquadratic terms in exchange coupled systems. A post-HF investigation. INORGANICA CHIMICA ACTA, vol. 361, pp. 4153-4156, ISSN:0020-1693 DOI

D. KRISHNAMURTHY; A. SARJEANT; D. P. GOLDBERG; A. CANESCHI; F. TOTTI; L. N. ZAKHAROV; A. L. RHEINGOLD (2005). Mononuclear, Dinuclear, and Pentanuclear (N,S(thiolate))Iron(II) Complexes: Nuclearity Control, Incorporation of Hydroxide Bridging Ligands, and Magnetic Behavior. CHEMISTRY-A EUROPEAN JOURNAL, vol. 11, pp. 7328-7341, ISSN:0947-6539 DOI

A. BENCINI; F. TOTTI (2005). DFT Description of the Magnetic Structure of Polynuclear Transition Metal Clusters. The Complexes [Cu(bpca)2{Cu(HNO3)2}2], (bpca = Bis(2-pyridylcarbonyl)amine), and [Cu(DBSQ)(C2H5O)]2, (DBSQ = 3,5-di-tert-butyl-semiquinonato). INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, vol. 101, pp. 819-825, ISSN:0020-7608 DOI

Hegetschweiler K; Morgenstern B; Zubieta J; Hagrman PJ; Lima N; Sessoli R; Totti F (2004). Strong ferromagnetic interactions in [V8O14(H(-2)taci): An unprecedented large spin ground state for a vanadyl cluster. ANGEWANDTE CHEMIE. INTERNATIONAL EDITION, vol. 43, pp. 3436-3439, ISSN:1433-7851 DOI

A. BENCINI; C. CARBONERA; F. TOTTI (2004). DFT Description of the Electronic Structure and Spectro-Magnetic Properties of Strongly Correlated Electronic Systems. The Ni(II), Cu(II), and Zn(II) o-Dioxolene Complexes. CHEMISTRY-A EUROPEAN JOURNAL, vol. 10, pp. 1472-1480, ISSN:0947-6539 DOI

A. Bencini; J-P. Costes; F. Dahan; A. Dupuis; J. Garcia-Tojal; D. Gatteschi; F. Totti (2004). A Dinuclear Copper(II) Complex with a Cu(O,NO)Cu Bridging core. Structural and Magnetic (Experimental and Theroretical) Studies. INORGANICA CHIMICA ACTA, vol. 357, pp. 2150-2156, ISSN:0020-1693 DOI

A. BENCINI; A. SCOZZAFAVA; F. TOTTI; E. BILL (2003). DENSITY FUNCTIONAL CHARACTERIZATION OF THE CHEMOSELECTIVE OXIDATION OF CATECHOL BY USING MOLECULAR OXYGEN: THERMODYNAMICS OF THE REACTION BETWEEN [(TRIPHOS)IR(DTBC)](+) AND O-2. CHEMISTRY-A EUROPEAN JOURNAL, vol. 9, pp. 3015-3023, ISSN:0947-6539

A. BENCINI; A. DEI; C. SANGREGORIO; F. TOTTI; M. G. F. VAZ (2003). Crystal and Molecular Structure and Magnetic Exchange Properties of Bis(di- -ethoxo-bis(3,5-di-tert-butylsemiquinonato)dicopper(II)) Complex. A Synergy between DFT and Experimental Magnetochemistry. INORGANIC CHEMISTRY, vol. 42, pp. 8065-8071, ISSN:0020-1669 DOI

K.M.STOBIE;Z.R.BELL;T.W.MUNHOVEN;J.P.MAHER;J.A.MCCLEVERTY;M.D.WARD;E.J.L.MCINNES;F.TOTTI;D.GATTESCHI (2003). Mono- and Di-nuclear Tris(pyrazolyl)borato-Oxo-Tungsten(V) Complexes with the Phenolate Ligands: Syntheses and Structures, and Magnetic, electrochemical and UV/Vis/NIR sprectroscopic properties. DALTON TRANSACTIONS, vol. --, pp. 36-45, ISSN:1477-9226 DOI

A. Bencini; E. Bill; A. Scozzafava; F. Totti (2003). Density Functional Characterization of the Catalytic Mechanism of [(triphos)Ir(DBTC)]+ with O2: an Insight into Enzymatic Cleavage Occuring in Dioxygenases. CHEMISTRY-A EUROPEAN JOURNAL, vol. 9, pp. 3015-3023, ISSN:0947-6539 DOI

V. BARONE; A. BENCINI; D. GATTESCHI; F. TOTTI (2002). DFT Description of the Magnetic Properties and Electron Localization in Dinuclear Di-μ-Oxo-Bridged Manganese Complexes. CHEMISTRY-A EUROPEAN JOURNAL, vol. 8, pp. 5019-5027, ISSN:0947-6539 DOI

S. R. BAYLY; E. R. HUMPREY; H. DE CHAIR; C. G. PAREDES; Z. R. BELL; J. C. JEFFEREY; J. A. MCCLEVERTY; M. D. WARD; F. TOTTI; D. GATTESCHI; S. COURRIC; B. STEELE; AND C. G. SCRETTAS (2001). Electronic and Magnetic metal-metal Interactions in Dinuclear oxo-Mo(V) complexes across bis-phenolate bridging ligands with different spacers between the phenolate termini: ligand centred vs. metal-centred redox activity. JOURNAL OF THE CHEMICAL SOCIETY. DALTON TRANSACTIONS, vol. 9, pp. 1288-1293, ISSN:1472-7773 DOI

Armstrong WH; Dube CE; Gatteschi D; Sessoli R; Totti F; Noodleman L (2000). Magnetic coupling in and reactivity of multinuclear manganese(IV) compounds: Insight from density functional theory. ABSTRACTS OF PAPERS - AMERICAN CHEMICAL SOCIETY, vol. 220, pp. 414-414, ISSN:0065-7727

Y. PONTILLON; A. BENCINI; A. CANESCHI; A. DEI; D. GATTESCHI; B. GILLON; C. SANGREGORIO; J. STRIDE; F. TOTTI (2000). 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. ANGEWANDTE CHEMIE, vol. 10, pp. 1786-1788, ISSN:0044-8249 DOI

S. Bayly; J. A. McCleverty; M. D. Ward; D. Gatteschi; F. Totti (2000). 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. INORGANIC CHEMISTRY, vol. 39, pp. 1288-1293, ISSN:0020-1669 DOI

A. Bencini; E. Bill; F. Mariotti; F. Totti; A. Scozzafava; A. Vargas (2000). Density Functional Description of the Early Stages in the Dioxygenation of [(triphos)M(Catecholate)]+ Complexes [M = Co(III), Ir(III)]. Toward a rationalization of the catalytic mechanism of ring opening dioxygenases. INORGANIC CHEMISTRY, vol. 39, pp. 1418-1425, ISSN:0020-1669 DOI

V. AN UNG; S. M. COUCHMAN; J. C. JEFFREY; J. A. MCCLEVERTY; M. D. WARD; F. TOTTI; D. GATTESCHI (1999). Electrochemical and magnetic exchange interactions in trinuclear chain complexes containing oxo-Mo(V) fragments as a function of the topology of the bridging ligand. INORGANIC CHEMISTRY, vol. 38, pp. 365-369, ISSN:0020-1669 DOI

A. Bencini; D. Gatteschi; M. Mattesini; F. Totti; I. Ciofini (1999). Density Functional Description of Mixed Valence Magnetic Systems. Mn(III)-Mn(IV) and Fe(II)-Fe(III) Complexes. MOLECULAR CRYSTALS AND LIQUID CRYSTALS SCIENCE AND TECHNOLOGY. SECTION A, MOLECULAR CRYSTALS AND LIQUID CRYSTALS, vol. 335, pp. 665-674, ISSN:1058-725X DOI

C. ADAMO; V. BARONE; A. BENCINI; F. TOTTI; I. CIOFINI (1999). On calculation and Modeling Magnetic Exchange Interactions in Weakly Bonded Systems. The case of the Ferromagnetic Copper(II) μ2-Azido Bridged Complexes. INORGANIC CHEMISTRY, vol. 38, pp. 1996-2004, ISSN:0020-1669 DOI

K. L. V. MANN; E. PSILLAKIS; J. C. JEFFERY; L. H. REES; N. M. HARDEN; J. A. MCCLEVERTY; M. D. WARD; D. GATTESCHI; F. TOTTI; F. E. MABBS; E. J. L. MCINNES; P. C. RIEDI; G. M. SMITH (1999). Tetranuclear grid-like copper(II) complexes with pyrazolate bridges: syntheses, structures, magnetic and EPR spectroscopic properties. JOURNAL OF THE CHEMICAL SOCIETY DALTON TRANSACTIONS, vol. 3, pp. 339-348, ISSN:0300-9246 DOI

V. BARONE; A. BENCINI; I. CIOFINI; C. A. DAUL; F. TOTTI (1998). Density Functional Modeling of Double Exchange Interactions in Transition Metal Complexes. Calculation of the Ground State Properties of [Fe2(OH)3(tmtcacn)2]2+. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 120, pp. 8357-8365, ISSN:0002-7863 DOI

V. BARONE; A. BENCINI; M. COSSI; A. DI MATTEO; M. MATTESINI; F. TOTTI (1998). Assessment of a combined QM/MM approach for the study of large nitroxide systems in vacuo and in condensed phases. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 120, pp. 7069-7078, ISSN:0002-7863 DOI

A. BENCINI; D. GATTESCHI; F. TOTTI; D. NIETO SANZ; J. A. MC CLEVERTY; M. D. WARD (1998). DFT Modeling of Long Range Super-Exchange Interactions in Dinuclear Oxomolybdenum(V) Complexes. JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY, vol. 102, pp. 10545-10551, ISSN:1089-5639 DOI

A. BENCINI; F. TOTTI; C.A. DAUL; K. DOCLO; P. FANTUCCI; V. BARONE (1997). Density Functional Calculations of Magnetic Exchange Interactions in Polynuclear Transition Metal Complexes. INORGANIC CHEMISTRY, vol. 36, pp. 5022-5030, ISSN:0020-1669 DOI

V. Barone; A. Bencini; F. Totti; M. Uytterhoeven (1997). Comparison between Post Hartree-Fock and DFT Methods for the Study of Strength and Mechanism of Cleavage of Hg-C. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, vol. 61, pp. 361-367, ISSN:0020-7608 DOI

V. AN UNG; A. M. W. CARGILL THOMPSON; D. A. BARDWELL; D. GATTESCHI; J. C. JEFFERY; J. A. MACCLEVERTY; F. TOTTI; M. D. WARD (1997). Roles of Bridging Ligand Topology and Conformation in Controlling Exchange Interactions between Paramagnetic Molybdenum Fragments in Dinuclear and Trinuclear Compounds. INORGANIC CHEMISTRY, vol. 36, pp. 3447-3454, ISSN:0020-1669

V. Barone; A. Bencini; F. Totti; M. G. Uytterhoeven (1996). Theoretical Characterization of the Mechanism of Hg-C Bond Cleavage by Halogenic Acids. ORGANOMETALLICS, vol. 15, pp. 1465-1469, ISSN:0276-7333 DOI

V. BARONE; A. BENCINI; F. TOTTI; M. UYTTERHOEVEN (1995). Theoretical Study of the Electronic Structure and of the Mercury-Carbon Bonding of Methylmercury(II) Compounds. THE JOURNAL OF PHYSICAL CHEMISTRY, vol. 99, pp. 12743-12750, ISSN:0022-3654

Federico TOTTI

Curriculum

Federico Totti CV's

Positions

01/10/2017 - today

Associate Professor CHIM/03 at Dept. of Chemistry of Università degli Studi di Firenze (@Laboratory of Molecular Magnetism)

1/09/2006 - 30/09/2017

Associated Researcher CHIM/03 (Confirmed on 2010) at Dept. of Chemistry of Università degli Studi di Firenze (@LaMM)

05/2005 - 08/2006

Young Resercher Position on FIRB @LaMM “Composti molecolari e materiali ibridi nanostrutturati con proprietà ottiche risonanti e non risonanti per dispositivi fotonici”

03/2000 – 04/2005
Post-Doc @LaMM

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Educational Qualifications

24/03/2000

PhD in Sciences and Technology of Materials

Phd Viva on "DFT Modeling of Magnetic Interactions in Molecular Materials" Tutor: Prof. A. Bencini
Università di Firenze, Facoltà di Scienze M.F. e N.

9/1990 - 7/1995

Master Degree in Chemistry

Università di Firenze, Facoltà di Scienze M.F. e N.

Final exam on “Caratterizzazione e Reattività di Composti Organomercuriali con Metodi Quantomeccanici"

Tutor: Prof. A. Bencini; Co-Tutor Prof. R. Righini

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Research Activity

1995-today
Author and co-author of more than 130 communications to national/international conferences and meetings:

20 orals (14 invited) as a single author or the principal author
1 written (invited)
3 within national and European project meetings
>30 orals as co-author

11 seminars (invited) in national, European, and international research Institutes

83 papers in international journals and 2 conference proceedings.

Average impact factor of publications: 8.0

Publications as Corresponding Author: 26

VQR 2004-2010 (National Research Evaluation): Excellent

VQR 2011-2014 (National Research Evaluation): Excellent

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Present and past collaborations

- France
B. Gillon, Laboratoire Leon Brillouin, C.E.A, Saclay; Y. Pontillon, Department de Recherche Fondamentale sur la Matière Condensée - Diffractione Neutronique, Centre d'Etudes Nucleaires, Grenoble; K. Bernot, I.N.S.A., Rennes; P. Sainctavit, C. cartier dit Moulin, Institut de MIneralogie et de Physique del Milieux Condensés e Institut Pariesien de Chimie Moleculaire, B. Le Guennic, F. Pontilliart, O. Cador, L. Norel, Institut des Sciences Chimiques de Rennes; J-P. Costes, Laboratoire de Chimie de Coordination du CNRS, Toulouse; C. Adamo, I. Ciofini, Chimie Paristech.
- UK
L. Bogani, University of Oxford; J. A. McCleverty, University of Bristol; M.D Ward, University of Sheffield.
- Austria
S. Müllegger, Johannes Kepler University, Linz
- Ireland
S. Sanvito and A. Lunghi, Trinity College, Dublin
- Spain
M. Mattesini, Università Complutense de Madrid.
- Switzerland
M. Iannuzzi, Università di Zurigo.
- Germany
K. Hegetschweiler, Anorganische Chemie, Universitat des Saarlandes, Saarbruken; S. Loth, Max-Planck-Institut für Struktur und Dynamik der Materie, Amburgo; E. Bill, Max-Planck-Institut für Chemisce ENRGIEKonversion, Department Molecular Theory and Spectroscopy, Mulheim.
- Poland
G. Kamienarz, Dipartimento di Fisica, University A. Mickiewicz
- Romania
M. Andruh, Department of Chemistry, University of Bucharest.
- Brasil
M.A. Novak, Instituto de Fisica, Universidad Federal do Rio de Janeiro; M.G.F. Vaz, E.A. Ponzio Instituto de Quìmica, Universidad Federal Fluminense; J.F. Soares Departamento de Química UFPR
- USA
D. Goldberg, Department of Chemistry, Northwestern University, Evanston, IL.
- India
G. Rajaraman, Department of Chemistry, IIT Bombay
- New Zeland
S. Brooker, Department of Chemistry, University of Otago
- Italy
R. Sessoli, A. Caneschi, L. Sorace, M. Mannini, L. Messori, A. Bencini Department of Chemistry, University of Florence; A. Cornia, Department of Chemical and Geological Sciences, University of Modena and Reggio Emilia

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Invitations at National and International Research Institutes

06/2005 INFN-CNR, Modena (Italy)
01/2006 CNR, Pisa (Italy)
02/2007 Dept. of Physics of Univ A. Mickiewicz, Poznan (Poland)
02/2014 Scuola Normale Superiore, Pisa (Italy)
01/2015 Universitè Rennes 1, Rennes (France)
11/2015 Università Federal Fluminese, Niteroi (Brasil)
11/2015 Università Federal Rio de Janeiro, Rio de Janeiro, (Brasil)
05/2021 Università Federal Rio de Janeiro, Rio de Janeiro, (Brasil)

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Referee Activity (most relevant)
Journals
Wiley–VCH: Angewandte Chemie, Chemistry – A European Journal, Chinese Journal of Chemistry
RCS: Chemical Communications, Physical Chemistry and Chemical Physics, Nanoscale, RSC Advances, CrystEngCom, Inorganic Chemistry Frontiers
ACS: Journal of American Chemical Society, Inorganic Chemistry, Journal of Chemical Theory and Computation, Langmuir, Journal of Physical Chemistry, ACS Omega
Elsevier: Chemical Physics Letters, Inorganica Chimica Acta, Surface Science, Helyion
Spinger: Nature Communication, Scientific Reports
APS: Physical Review B, Physical Review Letters
AIP: Journal of Applied Physics
MDPI: Molecules

National Institutions
ISCRA (Italian SuperComputing Resource Allocation)
INSTM (Consorzio Interuniversitario Nazionale per la Scienza e Tecnologia dei Materiali)
VQR (Valutazione della Qualità della Ricerca)

European Institutions
UE-PRACE (Partnership for Advanced Computing in Europe)
D-DFG German Research Foundation)
RO-UEFISCDI (The Executive Agency for Higher Education, Research, Development and Innovation Funding)
PL-NCN (National Science Centre - Narodowe Centrum Nauki)
CZ-GACR (Czech Science Foundation)

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Institutional Roles
2010-2013 Member of the Council of Chemistry Department
10/2010-10/2014 & 03/2018-06/2021 Member of the Scientific Board of Doctorate School in Chemical Science of Università degli Studi di Firenze
2018-today Member of the “High-Performance Computing” commission for the Università degli Studi di Firenze

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Conference Committees
9/2013 Member of the Scientific Program Committee of Minisymposium on HPC Applications in Physical Sciences of the 10th International Conference on Parallel Processing and Applied Mathematics PPAM 2013, Warsaw (Poland)

9/2015 Member of the Scientific Program Committee of Minisymposium on HPC Applications in Physical Sciences of the 11th International Conference on Parallel Processing and Applied Mathematics PPAM 2015, Warsaw (Poland)

9/2017 Member of the Scientific Program Committee of Minisymposium on HPC Applications in Physical Sciences of the 12th International Conference on Parallel Processing and Applied Mathematics PPAM 2017, Lublin (Poland)

9/2019 Member of the Scientific Program Committee of Minisymposium on HPC Applications in Physical Sciences of the 12th International Conference on Parallel Processing and Applied Mathematics PPAM 2019, Byalistok (Poland)

09/2019 Member of the Organizing and Scientific Program Committee of the 6th European Conference on Molecular Magnetism (ECMM 2019), Florence (Italy)

02/2021 Co-Chair of the 7th Italian Conference on Magnetism 2021 (MAGNET 2021), Florence (Italy)

02/2022 Co-Chair of the 8th Italian Conference on Magnetism 2022 (MAGNET 2022), Florence (Italy)

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Editorial Roles
2019-today Member of the Editorial Board of “Quantum Materials Research” (QMR), Hapres
2019-today Member of the Editorial Board of “Molecules”, MDPI

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Teaching and didactic activities
2012 Qualified as Associated Professor (ASN 2012)
• 03/A2 - Models and Methods for Chemical Sciences
• 03/B1 - Fundamentals of Chemical Sciences and Inorganic systems
• 03/B2 - Fundamentals of Chemical Technologies

2017 Qualified as Full Professor (ASN 2016)
• 03/B1 - Fundamentals of chemical sciences and inorganic systems
• 03/B2 - Fundamentals of chemical technologies

2004-today
Tutor of 4 e co-Tutor of 3 theses of Master Degree Thesis in “Chemical Sciences”

Tutor of 1 Doctoral Thesis in Materials and Technology Sciences.

Tutor of 6 Doctoral theses of the School of Doctorate in Chemical Sciences 3 of them in cotutela with the University of Rennes 1 (France), with Università Federal Fluminense di Rio de Janeiro (Brazil), and with the University of Otago (New Zealand).
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HPC Skills
The access to National, European, and International HPC (High Performance Computing) infrastructures has been guaranteed since 2009 by funding research projects of high impact in Europe and approved through peer review procedures (ISCRA, DECI, and PRACE).

F. Totti also has/had exclusive access to LaMM’s group HPC resources consisting of three Clusters Linux - Infiniband DDR 10 Gb (80 cores on 11 nodes [2002 and updated in 2009 and now dismissed], 548 cores on 24 nodes with QDR ib [2012 and updated 2014]), 620 cores on 5 nodes with HDR ib [2024] for which he took care of the hardware, software configuration, and overall maintenance.

F. Totti along with G. Cardini and F. Stefanini contributed to the project conception of the HPC facility for the University of Florence as a technical expert

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Federico Totti'sfields of research:

Application of molecular orbital theory in the Hartee-Fock and Kohn-Sham approximation for the study

of reaction mechanisms of transition metal compounds in the gas-phase or on surface.

Using QM / MM  approaches for the description of the reaction mechanisms in proteins containing transition metals.

Using approaches post-HF and DFT for the description of excited states and magnetic interactions in poly-nuclear

complexes containing organic radicals and / or metals of the First and Second Series of Transition , as well as Lanthanides.

Structural Characterization and Interpretation of Magneto-Spectroscopic Properties of Polynuclear Complexes containing

Transition Metals of the First and Second Series.

Development of Force Fields is for Isolated and Extended Systems.

Characterization by P-DFT methods of structural, electronic and magnetic interactions between surfaces

and magnetic substrates.
Applications of the ab initio/FF molecular dynamics for the study of the adsorption process of corrosion

inhibitors on surfaces and their electronic and thermodynamic parameters.
Use of multi-scale approaches for the study of relaxation mechanisms in molecular magnets

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