H3SiOH and F3SiOH as models for isolated hydroxyl groups of amorphous silica : an ab initio study of the adducts with dihydrogen and carbon monoxideSENCHENYA, I. N; CIVALLERI, B; UGLIENGO, P et al.Surface science. 1998, Vol 412-13, pp 141-157, issn 0039-6028Article

Thermo-chemical and thermo-physical properties of stishovite: An ab-initio all-electron investigationOTTONELLO, G; VETUSCHI ZUCCOLINI, M; CIVALLERI, B et al.Calphad. 2009, Vol 33, Num 3, pp 457-468, issn 0364-5916, 12 p.Article

Modeling physisorption with the ONIOM method: the case of NH₃at the isolated hydroxyl group of the silica surfaceROGGERO, I; CIVALLERI, B; UGLIENGO, P et al.Chemical physics letters. 2001, Vol 341, Num 5-6, pp 625-632, issn 0009-2614Article

(CD₃CN)₂H⁺ adducts in anhydrous H₃PW₁₂O₄₀ : a FTIR studyPAZE, C; BORDIGA, S; CIVALLERI, B et al.PCCP. Physical chemistry chemical physics (Print). 2001, Vol 3, Num 7, pp 1345-1347, issn 1463-9076Conference Paper

Cation selectivity in alkali-exchanged chabazite: An ab initio periodic studyCIVALLERI, B; FERRARI, A. M; LLUNELL, M et al.Chemistry of materials. 2003, Vol 15, Num 21, pp 3996-4004, issn 0897-4756, 9 p.Article

Structure―activity relationships of simple molecules adsorbed on CPO-27-Ni metal―organic framework: In situ experiments vs. theoryVALENZANO, L; VITILLO, J. G; CHAVAN, S et al.Catalysis today (Print). 2012, Vol 182, Num 1, pp 67-79, issn 0920-5861, 13 p.Article

Spectroscopic and thermodynamic study of the H-bonding of olefins onto the isolated hydroxyl of amorphous silicaGARRONE, E; BARBAGLIA, A; ONIDA, B et al.PCCP. Physical chemistry chemical physics (Print). 1999, Vol 1, Num 19, pp 4649-4654, issn 1463-9076Article

Hydrogen storage of Mg-Zn mixed metal borohydridesKALANTZOPOULOS, G. N; VITILLO, J. G; ALBANESE, E et al.Journal of alloys and compounds. 2014, Vol 615, issn 0925-8388, S702-S705, SUP1Conference Paper

Theoretical and experimental study on Mg(BH₄)₂―Zn(BH₄)₂ mixed borohydridesALBANESE, E; KALANTZOPOULOS, G. N; VITILLO, J. G et al.Journal of alloys and compounds. 2013, Vol 580, issn 0925-8388, S282-S286, SUP1Conference Paper

Hartree-Fock geometry optimisation of periodic systems with the CRYSTAL codeCIVALLERI, B; D'ARCO, Ph; ORLANDO, R et al.Chemical physics letters. 2001, Vol 348, Num 1-2, pp 131-138, issn 0009-2614Article