Corso di laurea in Scienza dei Materiali
Corso di laurea in Scienza e Tecnologia dei Materiali

Prodotti della ricerca selezionati

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

Rèrat, Michel, Karamanis, Panaghiotis, Civalleri, Bartolomeo, Maschio, Lorenzo, Lacivita, Valentina, Kirtman, Bernard (2018)
Ab initio calculation of nonlinear optical properties for chiral carbon nanotubes. Second harmonic generation and dc-Pockels effect.
https://iris.unito.it/handle/2318/1659419

Vitillo, Jenny G , Atzori, Cesare, Civalleri, Bartolomeo, Barbero, Nadia, Barolo, Claudia, Bonino, Francesca (2018)
Design and Characterization of MOFs (Metal-Organic Frameworks) for Innovative Applications.
https://iris.unito.it/handle/2318/1661957

Dovesi, Roberto, Erba, Alessandro, Orlando, Roberto, Zicovich-Wilson, Claudio M , Civalleri, Bartolomeo, Maschio, Lorenzo, Rérat, Michel, Casassa, Silvia, Baima, Jacopo, Salustro, Simone, Kirtman, Bernard (2018)
Quantum-mechanical condensed matter simulations with CRYSTAL.
https://iris.unito.it/handle/2318/1685809

Brugnoli, Luca, Ferrari, Anna Maria, Civalleri, Bartolomeo, Pedone, Alfonso, Menziani, Maria Cristina (2018)
Assessment of Density Functional Approximations for Highly Correlated Oxides: The Case of CeO2 and Ce2O3.
https://iris.unito.it/handle/2318/1692588

Labat, Frédéric, Civalleri, Bartolomeo, Dovesi, Roberto (2018)
Implicit Solvation Using a Generalized Finite-Difference Approach in CRYSTAL: Implementation and Results for Molecules, Polymers, and Surfaces.
https://iris.unito.it/handle/2318/1694662

Mackrodt, William C, Salustro, Simone, Civalleri, Bartolomeo, Dovesi, Roberto (2018)
Low energy excitations in NiO based on a direct Δ-SCF approach.
https://iris.unito.it/handle/2318/1694663

Salustro, S, Gentile, F S , D', Arco, P , Civalleri, B , Rérat, M , Dovesi, R (2018)
Hydrogen atoms in the diamond vacancy defect. A quantum mechanical vibrational analysis.
https://iris.unito.it/handle/2318/1694665

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

Ryder, Matthew R , Zeng, Zhixin, Titov, Kirill, Sun, Yueting, Mahdi, E M , Flyagina, Irina, Bennett, Thomas D , Civalleri, Bartolomeo, Kelley, Chris S , Frogley, Mark D , Cinque, Gianfelice, Tan, Jin-Chong (2018)
Dielectric Properties of Zeolitic Imidazolate Frameworks in the Broad-Band Infrared Regime.
https://iris.unito.it/handle/2318/1694660

Dohn, Asmus Ougaard, Selli, Daniele, Fazio, Gianluca, Ferraro, Lorenzo, Mortensen, Jens Jørgen, Civalleri, Bartolomeo, Di Valentin, Cristiana (2018)
Interfacing CRYSTAL/AMBER to optimize QM/MM Lennard–Jones parameters for water and to study solvation of TiO2 nanoparticles.
https://iris.unito.it/handle/2318/1694664

Ryder, Matthew R , Van De Voorde, Ben, Civalleri, Bartolomeo, Bennett, Thomas D , Mukhopadhyay, Sanghamitra, Cinque, Gianfelice, Fernandez-Alonso, Felix, De Vos, Dirk, Rudic, Svemir, Tan, Jin-Chong (2017)
Detecting Molecular Rotational Dynamics Complementing the Low-Frequency Terahertz Vibrations in a Zirconium-Based Metal-Organic Framework.
https://iris.unito.it/handle/2318/1645904

Titov, Kirill, Zeng, Zhixin, Ryder, Matthew R , Chaudhari, Abhijeet K , Civalleri, Bartolomeo, Kelley, Chris S , Frogley, Mark D , Cinque, Gianfelice, Tan, Jin-Chong (2017)
Probing Dielectric Properties of Metal-Organic Frameworks: MIL-53(Al) as a Model System for Theoretical Predictions and Experimental Measurements via Synchrotron Far- and Mid-Infrared Spectroscopy.
https://iris.unito.it/handle/2318/1654342

Ugliengo, Piero, Dovesi, Roberto, Civalleri, Bartolomeo, Orlando, Roberto (2017)
Topical collection of papers collected on the occasion of the XLI congress of the theoretical chemists of Latin expression (CHITEL 2015 - Torino - Italy).
https://iris.unito.it/handle/2318/1634989

Otero, Nicolás, Karamanis, Panaghiotis, El-Kelany, Khaled E , Rérat, Michel, Maschio, Lorenzo, Civalleri, Bartolomeo, Kirtman, Bernard (2017)
Exploring the Linear Optical Properties of Borazine (B3N3) Doped Graphenes. 0D Flakes vs 2D Sheets.
https://iris.unito.it/handle/2318/1622793

Atzori, Cesare, Shearer, Greig C , Maschio, Lorenzo, Civalleri, Bartolomeo, Bonino, Francesca, Lamberti, Carlo, Svelle, Stian, Lillerud, Karl Petter, Bordiga, Silvia (2017)
Effect of Benzoic Acid as a Modulator in the Structure of UiO-66: An Experimental and Computational Study.
https://iris.unito.it/handle/2318/1639232

Rérat, Michel, Maschio, Lorenzo, Kirtman, Bernard, Civalleri, Bartolomeo, Dovesi, Roberto (2016)
Computation of Second Harmonic Generation for Crystalline Urea and KDP. An ab Initio Approach through the Coupled Perturbed Hartree-Fock/Kohn-Sham Scheme.
https://iris.unito.it/handle/2318/1558911

Civalleri, Bartolomeo, Dovesi, Roberto, Pernot, Pascal, Presti, Davide, Savin, Andreas (2016)
On the Use of Benchmarks for Multiple Properties.
https://iris.unito.it/handle/2318/1622799

Cutini, Michele, Civalleri, Bartolomeo, Corno, Marta, Orlando, Roberto, Brandenburg, Jan Gerit, Maschio, Lorenzo, Ugliengo, Piero (2016)
Assessment of different quantum mechanical methods for the prediction of structure and cohesive energy of molecular crystals.
https://iris.unito.it/handle/2318/1591984

Ricchiardi, Gabriele, Spoto, Giuseppe, Civalleri, Bartolomeo, Scarano, Domenica (2016)
International Winter School Molecules@Surfaces - Book of Abstracts.
https://iris.unito.it/handle/2318/1554608

Ryder, Matthew R , Civalleri, Bartolomeo, Cinque, Gianfelice, Tan, Jin-Chong (2016)
Discovering connections between terahertz vibrations and elasticity underpinning the collective dynamics of the HKUST-1 metal-organic framework.
https://iris.unito.it/handle/2318/1622801

Maschio, Lorenzo, Lorenz, Marco, Pullini, Daniele, Sgroi, Mauro, Civalleri, Bartolomeo (2016)
The unique Raman fingerprint of boron nitride substitution patterns in graphene.
https://iris.unito.it/handle/2318/1622797

Ryder, Matthew R , Civalleri, Bartolomeo, Tan, Jin-Chong (2016)
Isoreticular zirconium-based metal-organic frameworks: Discovering mechanical trends and elastic anomalies controlling chemical structure stability.
https://iris.unito.it/handle/2318/1622800

Erba, Alessandro, Maul, Jefferson, Civalleri, Bartolomeo (2016)
Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: The case of urea.
https://iris.unito.it/handle/2318/1563504

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

Sansone, Giuseppe, Civalleri, Bartolomeo, Usvyat, Denis, Toulouse, Julien, Sharkas, Kamal, Maschio, Lorenzo (2015)
Range-separated double-hybrid density-functional theory applied to periodic systems.
https://iris.unito.it/handle/2318/1558369

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

Pernot, Pascal, Civalleri, Bartolomeo, Presti, Davide, Savin, Andreas (2015)
Prediction uncertainty of density functional approximations for properties of crystals with cubic symmetry.
https://iris.unito.it/handle/2318/1558402

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

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

Matthew R Ryder, Bartolomeo Civalleri, Thomas D Bennett, Sebastian Henke, Svemir Rudić, 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

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

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

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

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

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

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

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

Insegnamenti

• CHIMICA COMPUTAZIONALE (CHI0056)
  Corso di laurea magistrale in Chimica
• CHIMICA FISICA II - Corso B (cognomi L-Z) (MFN1167)
  Corso di laurea in Chimica e Tecnologie Chimiche
• Chimica computazionale (Vecchio Ordinamento D.M. 509 a.a. 2008/09)
  Corso di studi in Chimica
• Complementi di scienza dei materiali computazionale (MFN0755)
  Master degree in Materials Science
• In-silico prediction of materials properties (CHI0166)
  Master degree in Materials Science
• Uso del calcolatore nella scienza dei materiali (MFN0675)
  Corso di laurea in Scienza dei Materiali
  Corso di laurea in Scienza e Tecnologia dei Materiali

Temi di ricerca

Gruppi di ricerca

• TEO - Chimica teorica

Attività in agenda

Consulta la mia agenda

Organi

• Commissione Ricerca
• Commissione trasferimento a Grugliasco
• Consiglio di Dipartimento

Ricevimento studenti