검색결과 : 35건
| No. | Article |
|---|---|
| 1 |
Revisiting the identity of delta-MgCl2: Part II. Morphology and exposed surfaces studied by vibrational spectroscopies and DFT calculation Piovano A, D'Amore M, Wada T, Bruzzese PC, Takasao G, Thakur A, Chammingkwan P, Terano M, Civalleri B, Bordiga S, Taniike T, Groppo E Journal of Catalysis, 387, 1, 2020 |
| 2 |
Revisiting the identity of delta-MgCl2: Part I. Structural disorder studied by synchrotron X-ray total scattering Wada T, Takasao G, Piovano A, D'Amore M, Thaku A, Chammingkwan P, Bruzzese PC, Terano M, Civalleri B, Bordiga S, Groppo E, Taniike T Journal of Catalysis, 385, 76, 2020 |
| 3 |
Structural and Optical Properties of Struvite. Elucidating Structure of Infrared Spectrum in High Frequency Range Sidorczuk D, Kozanecki M, Civalleri B, Pernal K, Prywer J Journal of Physical Chemistry A, 124(42), 8668, 2020 |
| 4 |
Prediction Uncertainty of Density Functional Approximations for Properties of Crystals with Cubic Symmetry Pernot P, Civalleri B, Presti D, Savin A Journal of Physical Chemistry A, 119(21), 5288, 2015 |
| 5 |
Structure-activity relationships of simple molecules adsorbed on CPO-27-Ni metal-organic framework: In situ experiments vs. theory Valenzano L, Vitillo JG, Chavan S, Civalleri B, Bonino F, Bordiga S, Lamberti C Catalysis Today, 182(1), 67, 2012 |
| 6 |
Ab Initio Calculation of the Crystalline Structure and IR Spectrum of Polymers: Nylon 6 Polymorphs Quarti C, Milani A, Civalleri B, Orlando R, Castiglioni C Journal of Physical Chemistry B, 116(28), 8299, 2012 |
| 7 |
Intermolecular Interaction Energies in Molecular Crystals: Comparison and Agreement of Localized Moller-Plesset 2, Dispersion-Corrected Density Functional, and Classical Empirical Two-Body Calculations Maschio L, Civalleri B, Ugliengo P, Gavezzotti A Journal of Physical Chemistry A, 115(41), 11179, 2011 |
| 8 |
Normal Vibrational Analysis of the Syndiotactic Polystyrene s(2/1)2 Helix Torres FJ, Civalleri B, Meyer A, Musto P, Albunia AR, Rizzo P, Guerra G Journal of Physical Chemistry B, 113(15), 5059, 2009 |
| 9 |
Testing the combination of Hartree-Fock exchange and Wilson-Levy correlation for weakly bonded extended systems Civalleri B, Middlemiss DS, Orlando R, Wilson CC, Ugliengo P Chemical Physics Letters, 451(4-6), 287, 2008 |
| 10 |
Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the CRYSTAL06 code Demichelis R, Civalleri B, Noel Y, Meyer A, Dovesi R Chemical Physics Letters, 465(4-6), 220, 2008 |