Flexibility in a Metal-Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al)
Walker, Andrew M, Civalleri, Bartolomeo, Slater, Ben, Mellot-Draznieks, Caroline, Corà, Furio, Zicovich-Wilson, Claudio M, Román-Pérez, Guillermo, Soler, José M, Gale, Julian D
Published in Angewandte Chemie (International ed.) (04.10.2010)
Published in Angewandte Chemie (International ed.) (04.10.2010)
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CRYSTAL14: A program for the ab initio investigation of crystalline solids
Dovesi, Roberto, Orlando, Roberto, Erba, Alessandro, Zicovich-Wilson, Claudio M., Civalleri, Bartolomeo, Casassa, Silvia, Maschio, Lorenzo, Ferrabone, Matteo, De La Pierre, Marco, D'Arco, Philippe, Noël, Yves, Causà, Mauro, Rérat, Michel, Kirtman, Bernard
Published in International journal of quantum chemistry (05.10.2014)
Published in International journal of quantum chemistry (05.10.2014)
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Exceptionally low shear modulus in a prototypical imidazole-based metal-organic framework
Tan, Jin-Chong, Civalleri, Bartolomeo, Lin, Chung-Cherng, Valenzano, Loredana, Galvelis, Raimondas, Chen, Po-Fei, Bennett, Thomas D, Mellot-Draznieks, Caroline, Zicovich-Wilson, Claudio M, Cheetham, Anthony K
Published in Physical review letters (29.02.2012)
Published in Physical review letters (29.02.2012)
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The A-center defect in diamond: quantum mechanical characterization through the infrared spectrum
Salustro, Simone, Sansone, Giuseppe, Zicovich-Wilson, Claudio M, Noël, Yves, Maschio, Lorenzo, Dovesi, Roberto
Published in Physical chemistry chemical physics : PCCP (2017)
Published in Physical chemistry chemical physics : PCCP (2017)
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Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT study
Noël, Yves, De La Pierre, Marco, Zicovich-Wilson, Claudio M, Orlando, Roberto, Dovesi, Roberto
Published in Physical chemistry chemical physics : PCCP (01.01.2014)
Published in Physical chemistry chemical physics : PCCP (01.01.2014)
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Catalytic Reaction Mechanism of Mn-Doped Nanoporous Aluminophosphates for the Aerobic Oxidation of Hydrocarbons
Gómez-Hortigüela, Luis, Corà, Furio, Sankar, Gopinathan, Zicovich-Wilson, Claudio M., Catlow, C. Richard A.
Published in Chemistry : a European journal (10.12.2010)
Published in Chemistry : a European journal (10.12.2010)
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Katoite under pressure: an ab initio investigation of its structural, elastic and vibrational properties sheds light on the phase transition
Erba, Alessandro, Navarrete-López, Alejandra M, Lacivita, Valentina, D'Arco, Philippe, Zicovich-Wilson, Claudio M
Published in Physical chemistry chemical physics : PCCP (28.01.2015)
Published in Physical chemistry chemical physics : PCCP (28.01.2015)
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Boronate Ligands in Materials: Determining Their Local Environment by Using a Combination of IR/Solid-State NMR Spectroscopies and DFT Calculations
Sene, Saad, Reinholdt, Marc, Renaudin, Guillaume, Berthomieu, Dorothée, Zicovich-Wilson, Claudio M., Gervais, Christel, Gaveau, Philippe, Bonhomme, Christian, Filinchuk, Yaroslav, Smith, Mark E., Nedelec, Jean-Marie, Bégu, Sylvie, Mutin, P. Hubert, Laurencin, Danielle
Published in Chemistry : a European journal (14.01.2013)
Published in Chemistry : a European journal (14.01.2013)
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Journal Article
C RYSTAL14 : A program for the ab initio investigation of crystalline solids
Dovesi, Roberto, Orlando, Roberto, Erba, Alessandro, Zicovich‐Wilson, Claudio M., Civalleri, Bartolomeo, Casassa, Silvia, Maschio, Lorenzo, Ferrabone, Matteo, De La Pierre, Marco, D'Arco, Philippe, Noël, Yves, Causà, Mauro, Rérat, Michel, Kirtman, Bernard
Published in International journal of quantum chemistry (05.10.2014)
Published in International journal of quantum chemistry (05.10.2014)
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Uniplanar Orientations as a Tool To Assign Vibrational Modes of Polymer Chain
Albunia, Alexandra R, Rizzo, Paola, Guerra, Gaetano, Torres, F. Javier, Civalleri, Bartolomeo, Zicovich-Wilson, Claudio M
Published in Macromolecules (29.05.2007)
Published in Macromolecules (29.05.2007)
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Exploitation of symmetry in periodic Self-Consistent-Field ab initio calculations: application to large three-dimensional compounds
De La Pierre, Marco, Orlando, Roberto, Ferrabone, Matteo, Zicovich-Wilson, Claudio M., Dovesi, Roberto
Published in Science China. Chemistry (01.10.2014)
Published in Science China. Chemistry (01.10.2014)
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Cover Picture: Catalytic Reaction Mechanism of Mn-Doped Nanoporous Aluminophosphates for the Aerobic Oxidation of Hydrocarbons (Chem. Eur. J. 46/2010)
Gómez-Hortigüela, Luis, Corà, Furio, Sankar, Gopinathan, Zicovich-Wilson, Claudio M., Catlow, C. Richard A.
Published in Chemistry : a European journal (10.12.2010)
Published in Chemistry : a European journal (10.12.2010)
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Journal Article
Flexibility in a Metal-Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al)
Walker, Andrew M., Civalleri, Bartolomeo, Slater, Ben, Mellot-Draznieks, Caroline, Corà, Furio, Zicovich-Wilson, Claudio M., Román-Pérez, Guillermo, Soler, José M., Gale, Julian D.
Published in Angewandte Chemie (04.10.2010)
Published in Angewandte Chemie (04.10.2010)
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Serpentine polymorphism: a quantitative insight from first-principles calculations
Demichelis, Raffaella, De La Pierre, Marco, Mookherjee, Mainak, Zicovich-Wilson, Claudio M., Orlando, Roberto
Published in CrystEngComm (01.01.2016)
Published in CrystEngComm (01.01.2016)
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Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculations
Salustro, Simone, Erba, Alessandro, Zicovich-Wilson, Claudio M, Nöel, Yves, Maschio, Lorenzo, Dovesi, Roberto
Published in Physical chemistry chemical physics : PCCP (2016)
Published in Physical chemistry chemical physics : PCCP (2016)
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