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Prof. Bartolomeo Civalleri

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Pubblicazioni selezionate

J C Tan, B Civalleri, A Erba, E Albanese (2015)
Quantum mechanical predictions to elucidate the anisotropic elastic properties of zeolitic imidazolate frameworks: ZIF-4 vs. ZIF-zni.
https://iris.unito.it/handle/2318/157345

Jin-Chong Tan, Bartolomeo Civalleri (2015)
Metal?Organic Frameworks and Hybrid Materials: From Fundamentals to Applications.
https://iris.unito.it/handle/2318/157858

Pinatel, E R, Albanese, E , Civalleri, B , Baricco, M (2015)
Thermodynamic modelling of Mg(BH4)2.
https://iris.unito.it/handle/2318/1522010

Davide Presti, Alfonso Pedone, Maria Cristina Menziani, B Civalleri, Lorenzo Maschio (2014)
Oxalyl Dihydrazide Polymorphism: a Periodic Dispersion-Corrected DFT and MP2 Investigation.
https://iris.unito.it/handle/2318/141297

Elisa Albanese, Bartolomeo Civalleri, Silvia Casassa, Marcello Baricco (2014)
Investigation on the Decomposition Enthalpy of Novel Mixed Mg(1?x)Znx(BH4)2Borohydrides by Means of Periodic DFT Calculations.
https://iris.unito.it/handle/2318/149467

Matthew?R Ryder, Bartolomeo Civalleri, Thomas?D Bennett, Sebastian Henke, Svemir Rudi?, Gianfelice Cinque, Felix Fernandez-Alonso, Jin-Chong Tan (2014)
Identifying the Role of Terahertz Vibrations in Metal-Organic Frameworks: From Gate-Opening Phenomenon to Shear-Driven Structural Destabilization.
https://iris.unito.it/handle/2318/157861

María Pilar de Lara-Castells, Hermann Stoll, Bartolomeo Civalleri, Mauro Causà, Elena Voloshina, Alexander O Mitrushchenkov, Martí Pi (2014)
Communication: A combined periodic density functional and incremental wave-function-based approach for the dispersion-accounting time-resolved dynamics of 4He nanodroplets on surfaces: 4He/graphene.
https://iris.unito.it/handle/2318/157862

Marco Lorenz, Bartolomeo Civalleri, Lorenzo Maschio, Mauro Sgroi, Daniele Pullini (2014)
Benchmarking dispersion and geometrical counterpoise corrections for cost-effective large-scale DFT calculations of water adsorption on graphene.
https://iris.unito.it/handle/2318/157416

R Dovesi, V R Saunders, C Roetti, R Orlando, C M Zicovich-Wilson, F Pascale, B Civalleri, K Doll, N M Harrison, I J Bush, P D?Arco, M Llunell, M Causà, Y Noël (2014)
CRYSTAL14.
https://iris.unito.it/handle/2318/147589

R Dovesi, R Orlando, A Erba, C M Zicovich-Wilson, B Civalleri, S Casassa, L Maschio, M Ferrabone, M De la Pierre, Ph D', Arco, Y Noel, M Causà, M Rérat, B Kirtman (2014)
CRYSTAL14: A Program for the Ab initio Investigation of Crystalline Solids.
https://iris.unito.it/handle/2318/156181

Kamal Sharkas, Julien Toulouse, Lorenzo Maschio, Bartolomeo Civalleri (2014)
Double-hybrid density-functional theory applied to molecular crystals.
https://iris.unito.it/handle/2318/157263

G N Kalantzopoulos, J G Vitillo, E Albanese, E Pinatel, B Civalleri, S Deledda, S Bordiga, M Baricco, B C Hauback (2014)
Hydrogen storage of Mg?Zn mixed metal borohydrides.
https://iris.unito.it/handle/2318/151489

J Ethiraj, E Albanese, B Civalleri, J G Vitillo, F Bonino, S Chavan, G C Shearer, K P Lillerud, S Bordiga (2014)
Carbon Dioxide Adsorption in Amine-Functionalized Mixed-Ligand Metal-Organic Frameworks of UiO-66 Topology.
https://iris.unito.it/handle/2318/153244

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Temi di ricerca

His current research is focused on ab-initio modelling in solid state chemistry with particular interest in Metal-Organic Frameworks, hydrogen storage materials, biomaterials and molecular crystals. He is also involved in the development of the CRYSTAL code.
 

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Ultimo aggiornamento: 04/11/2015 12:39
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