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Bartolomeo Civalleri

Professore/Professoressa ordinario/a

Prodotti della ricerca selezionati

Experimental Evidence for the Solid-State Nitrite-Ligand Photoisomerization Mechanism in Nickel (II) Square-Planar Complexes
2025-01-01 Krystyna A.Deresz; Artem Mikhailov; Joanna Jankowska; Lorenzo Donà; Bartolomeo Civalleri; Adam Krówczyński; Radosław Kamiński; Dominik Schaniel; Katarzyna N. Jarzembska
https://iris.unito.it/handle/2318/2105040

Accelerated linear algebra for large scale DFT calculations of materials on CPU/GPU architectures with CRYSTAL
2025-01-01 Ambrogio, Giacomo; Donà, Lorenzo; Desmarais, Jacques K.; Ribaldone, Chiara; Casassa, Silvia; Spiga, Filippo; Civalleri, Bartolomeo; Erba, Alessandro https://iris.unito.it/handle/2318/2082716

BEST-CSP Benchmark Study of Polymorphs I and II of Sulfamerazine and the Perils of Polytype Polymorphs
2025-01-01 William P. Wood; Mihails Arhangelskis; ErikaBartůňková; Carlos E. S. Bernardes; A. Daniel Boese; Doris E. Braun; Dejan-Krešimir Bučar; Helena Butkiewicz; Ctirad Červinka; Bartolomeo Civalleri; Nicolas Couvrat; Erikde Ronde; Lorenzo Donà; Martin Dračínský; Dzmitry Firaha; Michal Fulem; Reynaldo GeroniaII; Natalia Goncharova; Marlena Gryl; Johannes Hoja; Anna Hoser; Joanna Krzeszczakowska; Alexander List; Ivor Lončarić; Bruno Mladineo; Jonas Nyman; Edgar Olehovics; Mattia Raimondo; Ivo B. Rietveld; RuteI. S. Rodrigues; Luca Russo; Matteo Salvalaglio; Mafalda Sarraguça; Jiří S ̌najdr; Vojtěch S ̌ tejfa; Guangxu Sun; Paul Tinnemans; Pamela S. Whitfield; Zhuocen Yang; Yizu Zhang; Sarah L.Price https://iris.unito.it/handle/2318/2112353

Porous metal-organic frameworks as squaraine carriers for photodynamic therapy
2024-01-01 Carlotta Pontremoli; Sergio Rojas Buzo; Kateryna Bondar; Simone Galliano; Bartolomeo Civalleri; Alessandra Fiorio Pla; Francesca Bonino; Nadia Barbero https://iris.unito.it/handle/2318/2032412

Hafnium based metal–organic framework entrapping squaraines for efficient NIR-responsive photodynamic therapy against pancreatic cells
2024-01-01 Carlotta Pontremoli; Sergio Rojas Buzo; Silvia De Toni; Kateryna Bondar; Simone Galliano; Herald Paja; Bartolomeo Civalleri; Alessandra Fiorio Pla; Francesca Carla Bonino; Nadia Barbero https://iris.unito.it/handle/2318/2032415

Theoretical prediction of nanosizing effects and role of additives in the decomposition of Mg(BH4)2
2024-01-01 Stefano Pantaleone; Elisa Albanese; Lorenzo Donà; Marta Corno; Marcello Baricco; Bartolomeo Civalleri
https://iris.unito.it/handle/2318/1966114

Spin–Lattice Relaxation and Spin–Phonon Coupling of ns1 Metal Ions at the Surface
2024-01-01 Bruzzese, Paolo Cleto; Liao, Yu-Kai; Donà, Lorenzo; Civalleri, Bartolomeo; Salvadori, Enrico; Chiesa, Mario
https://iris.unito.it/handle/2318/2029896

Spin Currents via the Gauge Principle for Meta-Generalized Gradient Exchange-Correlation Functionals
2024-01-01 Jacques Desmarais, Jefferson Maul, Bartolomeo Civalleri, Alessandro Erba, Giovanni Vignale, Stefano Pittalis
https://iris.unito.it/handle/2318/1987572

Thiazole-Decorated PCN-700 Metal–Organic Frameworks for Diclofenac Luminescence Sensing and Adsorption in Wastewater
2024-01-01 Provinciali, Giacomo; Capodilupo, Agostina Lina; Mauri, Anna; Galli, Simona; Donà, Lorenzo; Civalleri, Bartolomeo; Tuci, Giulia; Giambastiani, Giuliano; Piccirillo, Clara; Rossin, Andrea
https://iris.unito.it/handle/2318/2029894

Selective Carbon Dioxide versus Nitrous Oxide Adsorption in Cerium(IV) Bithiazole and Bipyridyl Metal-Organic Frameworks
2024-01-01 Pugliesi M.; Cavallo M.; Atzori C.; Garetto B.; Borfecchia E.; Dona' L.; Civalleri B.; Tuci G.; Giambastiani G.; Galli S.; Bonino F.; Rossin A. https://iris.unito.it/handle/2318/2029797

A Fresh Look at a Well-Known Solid: Structure, Vibrational Spectra, and Formation Energy of NaNH2
2023-01-01 Bonometti, L; Kraus, F; Graubner, T; Karttunen, AJ; Civalleri, B; Dona, Lorenzo; Maschio, L
https://iris.unito.it/handle/2318/1926010

CRYSTAL23: A Program for Computational Solid State Physics and Chemistry
2023-01-01 Erba A.; Desmarais J.K.; Casassa S.; Civalleri B.; Donà Lorenzo; Bush I.J.; Searle B.; Maschio L.; Edith-Daga L.; Cossard A.; Ribaldone C.; Ascrizzi E.; Marana N.L.; Flament J.-P.; Kirtman B.
https://iris.unito.it/handle/2318/1888518

A Multimodal Study on the Unique Sensing Behavior of a Guest@Metal-Organic Framework Material for the Detection of Volatile Acetone
2023-01-01 Moeslein, AF; Gutierrez, M; Titov, K; Dona, L; Civalleri, B; Frogley, MD; Cinque, G; Rudic, S; Tan, JC
https://iris.unito.it/handle/2318/1893175

Unlocking Diabetic Acetone Vapor Detection by A Portable Metal-Organic Framework-Based Turn-On Optical Sensor Device
2023-01-01 Mollick, Samraj; Rai, Sujeet; Frentzel-Beyme, Louis; Kachwal, Vishal; Donà, Lorenzo; Schürmann, Dagmar; Civalleri, Bartolomeo; Henke, Sebastian; Tan, Jin-Chong https://iris.unito.it/handle/2318/1949413

Synthesis, Crystal Structure, and Photocatalytic Properties of Two Isoreticular Ce(IV)-MOFs with an Infinite Rod-Shaped Inorganic Building Unit
2023-01-01 Gosch, Jonas; Morelli Venturi, Diletta; Svensson Grape, Erik; Atzori, Cesare; Donà, Lorenzo; Steinke, Felix; Otto, Tobias; Tjardts, Tim; Civalleri, Bartolomeo; Lomachenko, Kirill A; Inge, A Ken; Costantino, Ferdinando; Stock, Norbert
https://iris.unito.it/handle/2318/1949412

Structure-Property Relationship of Piezoelectric Properties in Zeolitic Imidazolate Frameworks: A Computational Study
2022-01-01 Mula, Srinidhi; Donà, Lorenzo; Civalleri, Bartolomeo; van der Veen, Monique A https://iris.unito.it/handle/2318/1893172

Defect Engineering in Metal-Organic Framework Nanocrystals: Implications for Mechanical Properties and Performance
2022-01-01 Möslein, Annika F; Donà, Lorenzo; Civalleri, Bartolomeo; Tan, Jin-Chong https://iris.unito.it/handle/2318/1893173

Metal-organic frameworks properties from hybrid density functional approximations
2022-01-01 Donà, Lorenzo; Brandenburg, Jan Gerit; Civalleri, Bartolomeo https://iris.unito.it/handle/2318/1893174

The Structure of Monomeric Hydroxo-CuII Species in Cu-CHA. A Quantitative Assessment
2022-01-01 Bruzzese, Paolo Cleto; Salvadori, Enrico; Civalleri, Bartolomeo; Jäger, Stefan; Hartmann, Martin; Pöppl, Andreas; Chiesa, Mario
https://iris.unito.it/handle/2318/1877469

Metal–Organic Frameworks in Italy: From synthesis and advanced characterization to theoretical modeling and applications
2021-01-01 Mercuri G.; Giambastiani G.; Di Nicola C.; Pettinari C.; Galli S.; Vismara R.; Vivani R.; Costantino F.; Taddei M.; Atzori C.; Bonino F.; Bordiga S.; Civalleri B.; Rossin A. https://iris.unito.it/handle/2318/1808574

Mechanisms for Pressure-Induced Isostructural Phase Transitions in EuO
2021-01-01 Desmarais J.K.; Erba A.; Pan Y.; Civalleri B.; Tse J.S. https://iris.unito.it/handle/2318/1800746

Tunable Fluorescein-Encapsulated Zeolitic Imidazolate Framework-8 Nanoparticles for Solid-State Lighting
2021-01-01 Xiong T.; Zhang Y.; Dona' L.; Gutierrez M.; Moslein A.F.; Babal A.S.; Amin N.; Civalleri B.; Tan J.-C.
https://iris.unito.it/handle/2318/1838066

Simulation of nanosizing effects in the decomposition of Ca(BH4)2 through atomistic thin film models
2021-01-01 Albanese E.; Corno M.; Baricco M.; Civalleri B. https://iris.unito.it/handle/2318/1766994

17O-EPR determination of the structure and dynamics of copper single-metal sites in zeolites
2021-01-01 Bruzzese P.C.; Salvadori E.; Jager S.; Hartmann M.; Civalleri B.; Poppl A.; Chiesa M.
https://iris.unito.it/handle/2318/1805776

Inelastic Neutron Scattering Investigation of MgCl2Nanoparticle-Based Ziegler-Natta Catalysts for Olefin Polymerization
2020-01-01 D'Amore M.; Piovano A.; Vottero E.; Piovano A.; Rudic S.; Erba A.; Groppo E.; Civalleri B.
https://iris.unito.it/handle/2318/1765760

Cost-effective composite methods for large-scale solid-state calculations
2020-01-01 Dona' L.; Brandenburg J.G.; Bush I.J.; Civalleri B.
https://iris.unito.it/handle/2318/1766532

Challenges for large scale simulation: General discussion
2020-01-01 Brandenburg J.G.; Burke K.; Civalleri B.; Cole D.J.; Csanyi G.; David G.; Gidopoulos N.I.; Gowland D.; Helgaker T.; Herbst M.F.; Hourahine B.; Irons T.J.P.; Jacob C.R.; Loos P.-F.; Mehta N.; Mulay M.R.; Neugebauer J.; Pernal K.; Pribram-Jones A.; Romaniello P.; Ryder M.R.; Savin A.; Sirbu D.; Skylaris C.-K.; Truhlar D.G.; Wetherell J.; Yang W. https://iris.unito.it/handle/2318/1766533

Revisiting the identity of δ-MgCl2: Part I. Structural disorder studied by synchrotron X-ray total scattering
2020-01-01 Wada T.; Takasao G.; Piovano A.; D'Amore M.; Thakur A.; Chammingkwan P.; Bruzzese P.C.; Terano M.; Civalleri B.; Bordiga S.; Groppo E.; Taniike T. https://iris.unito.it/handle/2318/1742973

Analytical calculation of the solvent-accessible surface area and its nuclear gradients by stereographic projection: A general approach for molecules, polymers, nanotubes, helices, and surfaces
2020-01-01 Vassetti D.; Civalleri B.; Labat F. https://iris.unito.it/handle/2318/1766536

Structural and Optical Properties of Struvite. Elucidating Structure of Infrared Spectrum in High Frequency Range
2020-01-01 Sidorczuk D.; Kozanecki M.; Civalleri B.; Pernal K.; Prywer J. https://iris.unito.it/handle/2318/1765758

Revisiting the identity of δ-MgCl2: Part II. Morphology and exposed surfaces studied by vibrational spectroscopies and DFT calculation
2020-01-01 Piovano, Alessandro; D'Amore, Maddalena; Wada, Toru; Cleto Bruzzese, Paolo; Takasao, Gentoku; Thakur, Ashutosh; Chammingkwan, Patchanee; Terano, Minoru; Civalleri, Bartolomeo; Bordiga, Silvia; Taniike, Toshiaki; Groppo, Elena https://iris.unito.it/handle/2318/1742974

The CRYSTAL code, 1976-2020 and beyond, a long story
2020-01-01 Dovesi R.; Pascale F.; Civalleri B.; Doll K.; Harrison N.M.; Bush I.; D'Arco P.; Noel Y.; Rerat M.; Carbonniere P.; Causa M.; Salustro S.; Lacivita V.; Kirtman B.; Ferrari A.M.; Gentile F.S.; Baima J.; Ferrero M.; Demichelis R.; De La Pierre M. https://iris.unito.it/handle/2318/1766534

Gaussian Basis Sets for Crystalline Solids: All-Purpose Basis Set Libraries vs System-Specific Optimizations
2020-01-01 Daga L.E.; Civalleri B.; Maschio L.
https://iris.unito.it/handle/2318/1765759

Elucidating the Drug Release from Metal-Organic Framework Nanocomposites via in Situ Synchrotron Microspectroscopy and Theoretical Modeling
2020-01-01 Souza B.E.; Dona' L.; Titov K.; Bruzzese P.; Zeng Z.; Zhang Y.; Babal A.S.; Moslein A.F.; Frogley M.D.; Wolna M.; Cinque G.; Civalleri B.; Tan J.-C.
https://iris.unito.it/handle/2318/1765757

Application of Metal-Organic Frameworks and Covalent Organic Frameworks as (Photo)Active Material in Hybrid Photovoltaic Technologies
2020-01-01 Yildirim, Onur; Bonomo, Matteo; Barbero, Nadia; Atzori, Cesare; Civalleri, Bartolomeo; Bonino, Francesca; Viscardi, Guido; Barolo, Claudia
https://iris.unito.it/handle/2318/1759976

Frontiers in Modeling Metal–Organic Frameworks
2019-01-01 Civalleri B.; Maurin G.; Van Speybroeck V. https://iris.unito.it/handle/2318/1765756

Cost-Effective Quantum Mechanical Approach for Predicting Thermodynamic and Mechanical Stability of Pure-Silica Zeolites
2019-01-01 Cutini, Michele; Civalleri, Bartolomeo; Ugliengo, Piero*
https://iris.unito.it/handle/2318/1692063

Elucidating the Interaction of CO2 in the Giant Metal-Organic Framework MIL-100 through Large-Scale Periodic Ab Initio Modeling
2019-01-01 D'Amore M.; Civalleri B.; Bush I.J.; Albanese E.; Ferrabone M.
https://iris.unito.it/handle/2318/1723696

Quasi-Harmonic Lattice Dynamics of a Prototypical Metal–Organic Framework
2019-01-01 Ryder M.R.; Maul J.; Civalleri B.; Erba A.
https://iris.unito.it/handle/2318/1751664

Impact of Pressure and Temperature on the Broadband Dielectric Response of the HKUST-1 Metal-Organic Framework
2019-01-01 Babal A.S.; Dona L.; Ryder M.R.; Titov K.; Chaudhari A.K.; Zeng Z.; Kelley C.S.; Frogley M.D.; Cinque G.; Civalleri B.; Tan J.-C.
https://iris.unito.it/handle/2318/1765755

CRYSPLOT: A new tool to visualize physical and chemical properties of molecules, polymers, surfaces, and crystalline solids
2019-01-01 Beata G.; Perego G.; Civalleri B.
https://iris.unito.it/handle/2318/1723695

Extending and assessing composite electronic structure methods to the solid state
2019-01-01 Dona L.; Brandenburg J.G.; Civalleri B.
https://iris.unito.it/handle/2318/1723697

Understanding and Controlling the Dielectric Response of Metal–Organic Frameworks
2018-01-01 Ryder, Matthew R.; Donà, Lorenzo; Vitillo, Jenny G.; Civalleri, Bartolomeo*
https://iris.unito.it/handle/2318/1694656

 

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His primary research interests lie in computational chemistry, with a focus on ab initio quantum simulation and the application of Density Functional Theory (DFT) in solid-state chemistry. He has been involved in the development and application ofthe CRYSTAL code for many years and is one of the main co-authors of the lastest release, CRYSTAL23. His contributions span both the theoretical implementation of the code's functionalities and the development of methodologies for its application to complex materials. He is an expert in modeling the bulk and surface properties of solids such as microporous materials (e.g. metal-organic frameworks, MOF) and molecular crystals. Recently, he has become intrigued by artificial intelligence and machine learning tools.

 

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Ultimo aggiornamento: 13/02/2026 14:37
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