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Laboratory for Computational Molecular Design LCMD

Other IDs

Scopus Author ID: 56779994400
ResearcherID: R-6997-2016

Keywords

Theoretical Chemistry, Density Functional Theory, London Dispersion, Computational Chemistry, Machine Learning, Electronic Excited-States, artificial intelligence

Countries

Italy, Switzerland

Activities

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Employment (2)

École Polytechnique Fédérale de Lausanne: Lausanne, CH

2020-04-01 to present | Scientist (ISIC)
Employment
Source: Self-asserted source
Alberto Fabrizio

École Polytechnique Fédérale de Lausanne: Lausanne, VD, CH

2016-03-01 to 2020-03-31 | Doctoral Assistant (ISIC)
Employment
Source: Self-asserted source
Alberto Fabrizio

Education and qualifications (3)

École Polytechnique Fédérale de Lausanne : Lausanne, CH

Ph.D. (ISIC)
Qualification
Source: Self-asserted source
Alberto Fabrizio

École Polytechnique Fédérale de Lausanne: Lausanne, VD, CH

M.Sc. in Chemistry (Chemistry and Chemical Biology)
Education
Source: Self-asserted source
Alberto Fabrizio

École Polytechnique Fédérale de Lausanne: Lausanne, VD, CH

B.Sc. in Chemistry (Chemistry and Chemical Biology)
Education
Source: Self-asserted source
Alberto Fabrizio

Professional activities (1)

Swiss Chemical Society: Bern, Bern, CH

Membership
Source: Self-asserted source
Alberto Fabrizio

Works (28)

SPAHM(a,b): Encoding the Density Information from Guess Hamiltonian in Quantum Machine Learning Representations

Journal of Chemical Theory and Computation
2024-02-13 | Journal article
DOI: 10.1021/acs.jctc.3c01040
Contributors: Ksenia R. Briling; Yannick Calvino Alonso; Alberto Fabrizio; Clemence Corminboeuf
Source: check_circle
Crossref

SPAHM: the spectrum of approximated Hamiltonian matrices representations

Digital Discovery
2022 | Journal article
DOI: 10.1039/D1DD00050K
Contributors: Alberto Fabrizio; Ksenia R. Briling; Clemence Corminboeuf
Source: check_circle
Crossref

Physics-based representations for machine learning properties of chemical reactions

Machine Learning: Science and Technology
2022-12-01 | Journal article
DOI: 10.1088/2632-2153/ac8f1a
Contributors: Puck van Gerwen; Alberto Fabrizio; Matthew D Wodrich; Clemence Corminboeuf
Source: check_circle
Crossref

Local Kernel Regression and Neural Network Approaches to the Conformational Landscapes of Oligopeptides

Journal of Chemical Theory and Computation
2022-03-08 | Journal article
DOI: 10.1021/acs.jctc.1c00813
Contributors: Raimon Fabregat; Alberto Fabrizio; Edgar A. Engel; Benjamin Meyer; Veronika Juraskova; Michele Ceriotti; Clemence Corminboeuf
Source: check_circle
Crossref

SPAHM: the Spectrum of Approximated Hamiltonian Matrices representations

2021-11-03 | Other
DOI: 10.21203/rs.3.rs-1017031/v1
Contributors: Clémence Corminboeuf; Alberto Fabrizio; Ksenia Briling
Source: check_circle
Crossref

Impact of quantum-chemical metrics on the machine learning prediction of electron density

The Journal of Chemical Physics
2021-07-14 | Journal article
DOI: 10.1063/5.0055393
Contributors: Ksenia R. Briling; Alberto Fabrizio; Clemence Corminboeuf
Source: check_circle
Crossref

Learning the Exciton Properties of Azo-dyes

The Journal of Physical Chemistry Letters
2021-07-01 | Journal article
DOI: 10.1021/acs.jpclett.1c01425
Contributors: Sergi Vela; Alberto Fabrizio; Ksenia R. Briling; Clémence Corminboeuf
Source: check_circle
Crossref

Learning on-top: Regressing the on-top pair density for real-space visualization of electron correlation

The Journal of Chemical Physics
2020-11-28 | Journal article
DOI: 10.1063/5.0033326
Contributors: Alberto Fabrizio; Ksenia R. Briling; David D. Girardier; Clemence Corminboeuf
Source: check_circle
Crossref

Balancing Density Functional Theory Interaction Energies in Charged Dimers Precursors to Organic Semiconductors

Journal of Chemical Theory and Computation
2020-06-09 | Journal article
DOI: 10.1021/acs.jctc.9b01193
Contributors: Alberto Fabrizio; Riccardo Petraglia; Clemence Corminboeuf
Source: check_circle
Crossref

Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry

Journal of Chemical Theory and Computation
2020-05-12 | Journal article
DOI: 10.1021/acs.jctc.0c00100
Contributors: Raimon Fabregat; Alberto Fabrizio; Benjamin Meyer; Daniel Hollas; Clémence Corminboeuf
Source: check_circle
Crossref

Learning (from) the Electron Density: Transferability, Conformational and Chemical Diversity

CHIMIA International Journal for Chemistry
2020-04-29 | Journal article
DOI: 10.2533/chimia.2020.232
Part of ISSN: 0009-4293
Source: Self-asserted source
Alberto Fabrizio

Machine learning models of the energy curvature vs particle number for optimal tuning of long-range corrected functionals

The Journal of Chemical Physics
2020-04-21 | Journal article
DOI: 10.1063/5.0005039
Contributors: Alberto Fabrizio; Benjamin Meyer; Clemence Corminboeuf
Source: check_circle
Crossref

Data Mining the C−C Cross-Coupling Genome

ChemCatChem
2019 | Journal article
DOI: 10.1002/cctc.201900597
EID:

2-s2.0-85066076148
Contributors: Sawatlon, B.; Wodrich, M.D.; Meyer, B.; Fabrizio, A.; Corminboeuf, C.
Source: Self-asserted source
Alberto Fabrizio via Scopus - Elsevier
grade
Preferred source (of 2)‎

Electron density learning of non-covalent systems

Chemical Science
2019 | Journal article
DOI: 10.1039/c9sc02696g
EID:

2-s2.0-85073248366
Contributors: Fabrizio, A.; Grisafi, A.; Meyer, B.; Ceriotti, M.; Corminboeuf, C.
Source: Self-asserted source
Alberto Fabrizio via Scopus - Elsevier

Highly Substituted Δ<sup>3</sup>-1,2,3-Triazolines: Solid-State Emitters with Electrofluorochromic Behavior

Chemistry - A European Journal
2019 | Journal article
DOI: 10.1002/chem.201901345
EID:

2-s2.0-85065174270
Contributors: Suleymanov, A.A.; Ruggi, A.; Planes, O.M.; Chauvin, A.-S.; Scopelliti, R.; Fadaei Tirani, F.; Sienkiewicz, A.; Fabrizio, A.; Corminboeuf, C.; Severin, K.
Source: Self-asserted source
Alberto Fabrizio via Scopus - Elsevier

Open-Shell Nonbenzenoid Nanographenes Containing Two Pairs of Pentagonal and Heptagonal Rings

Journal of the American Chemical Society
2019 | Journal article
DOI: 10.1021/jacs.9b04718
EID:

2-s2.0-85070790312
Contributors: Liu, J.; Mishra, S.; Pignedoli, C.A.; Passerone, D.; Urgel, J.I.; Fabrizio, A.; Lohr, T.G.; Ma, J.; Komber, H.; Baumgarten, M. et al.
Source: Self-asserted source
Alberto Fabrizio via Scopus - Elsevier
grade
Preferred source (of 2)‎

Quantum Chemistry Meets Machine Learning

Chimia
2019 | Journal article
DOI: 10.2533/chimia.2019.983
EID:

2-s2.0-85077319464
Contributors: Fabrizio, A.; Meyer, B.; Fabregat, R.; Corminboeuf, C.
Source: Self-asserted source
Alberto Fabrizio via Scopus - Elsevier

Synthesis of aminyl biradicals by base-induced Csp<sup>3</sup>-Csp<sup>3</sup> coupling of cationic azo dyes

Chemical Science
2019 | Journal article
DOI: 10.1039/c9sc01502g
EID:

2-s2.0-85067033112
Contributors: Liu, Y.; Varava, P.; Fabrizio, A.; Eymann, L.Y.M.; Tskhovrebov, A.G.; Planes, O.M.; Solari, E.; Fadaei-Tirani, F.; Scopelliti, R.; Sienkiewicz, A. et al.
Source: Self-asserted source
Alberto Fabrizio via Scopus - Elsevier
grade
Preferred source (of 2)‎

The role of bridging ligands in dinitrogen reduction and functionalization by uranium multimetallic complexes

Nature Chemistry
2019 | Journal article
DOI: 10.1038/s41557-018-0167-8
EID:

2-s2.0-85056668743
Contributors: Falcone, M.; Barluzzi, L.; Andrez, J.; Fadaei Tirani, F.; Zivkovic, I.; Fabrizio, A.; Corminboeuf, C.; Severin, K.; Mazzanti, M.
Source: Self-asserted source
Alberto Fabrizio via Scopus - Elsevier

Transferable Machine-Learning Model of the Electron Density

ACS Central Science
2019 | Journal article
DOI: 10.1021/acscentsci.8b00551
EID:

2-s2.0-85059632804
Contributors: Grisafi, A.; Fabrizio, A.; Meyer, B.; Wilkins, D.M.; Corminboeuf, C.; Ceriotti, M.
Source: Self-asserted source
Alberto Fabrizio via Scopus - Elsevier
grade
Preferred source (of 2)‎

Tuning the structure, reactivity and magnetic communication of nitride-bridged uranium complexes with the ancillary ligands

Chemical Science
2019 | Journal article
DOI: 10.1039/c9sc02149c
EID:

2-s2.0-85073099327
Contributors: Palumbo, C.T.; Barluzzi, L.; Scopelliti, R.; Zivkovic, I.; Fabrizio, A.; Corminboeuf, C.; Mazzanti, M.
Source: Self-asserted source
Alberto Fabrizio via Scopus - Elsevier
grade
Preferred source (of 2)‎

Balancing DFT Interaction Energies in Charged Dimers Precursors to Organic Semiconductors

2019-12-11 | Other
DOI: 10.26434/chemrxiv.11309480.v1
Contributors: Alberto Fabrizio; Riccardo Petraglia; Clemence Corminboeuf
Source: check_circle
Crossref

Exploring the Limitation of Molecular Water Oxidation Catalysts

Journal of Physical Chemistry C
2018 | Journal article
DOI: 10.1021/acs.jpcc.8b03935
EID:

2-s2.0-85047428451
Contributors: Busch, M.; Fabrizio, A.; Luber, S.; Hutter, J.; Corminboeuf, C.
Source: Self-asserted source
Alberto Fabrizio via Scopus - Elsevier
grade
Preferred source (of 2)‎

How do London Dispersion Interactions Impact the Photochemical Processes of Molecular Switches?

Journal of Physical Chemistry Letters
2018 | Journal article
DOI: 10.1021/acs.jpclett.7b03316
EID:

2-s2.0-85041447654
Contributors: Fabrizio, A.; Corminboeuf, C.
Source: Self-asserted source
Alberto Fabrizio via Scopus - Elsevier
grade
Preferred source (of 2)‎

Synthesis and characterization of semiaromatic polyamides comprising benzofurobenzofuran repeating units

Polymer Chemistry
2017 | Journal article
DOI: 10.1039/c7py00129k
EID:

2-s2.0-85016985860
Contributors: Cretenoud, J.; Özen, B.; Schmaltz, T.; Görl, D.; Fabrizio, A.; Corminboeuf, C.; Fadaei Tirani, F.; Scopelliti, R.; Frauenrath, H.
Source: Self-asserted source
Alberto Fabrizio via Scopus - Elsevier

Quantum Chemical Study of the Water Exchange Mechanism of the Americyl(VI) Aqua Ion

Inorganic Chemistry
2016 | Journal article
DOI: 10.1021/acs.inorgchem.6b01793
EID:

2-s2.0-84994670361
Contributors: Fabrizio, A.; Rotzinger, F.P.
Source: Self-asserted source
Alberto Fabrizio via Scopus - Elsevier

Rationalizing fluorescence quenching in meso-BODIPY dyes

Physical Chemistry Chemical Physics
2016 | Journal article
DOI: 10.1039/c6cp06799a
WOSUID:

WOS:000390435800005
Contributors: Prlj, A.; Fabrizio, A.; Corminboeuf, C.
Source: Self-asserted source
Alberto Fabrizio via ResearcherID
grade
Preferred source (of 2)‎

Qualitatively incorrect features in the TDDFT spectrum of thiophene-based compounds

Journal of Physical Chemistry Letters
2015 | Journal article
DOI: 10.1021/jz5022087
EID:

2-s2.0-84924367301
Contributors: Prlj, A.; Curchod, B.F.E.; Fabrizio, A.; Floryan, L.; Corminboeuf, C.
Source: Self-asserted source
Alberto Fabrizio via Scopus - Elsevier

Peer review (8 reviews for 3 publications/grants)

Review activity for Accounts of chemical research. (1)
Review activity for Journal of chemical theory and computation : (5)
Review activity for Nature communications (2)
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