Dr Furio Cora - Publications

    2014

    • Belen Jorge, A., Corà, F., Sella, A., McMillan, P. F., Brett, D. J. L. (2014). Electrochemical properties of graphitic carbon nitrides. International Journal of Nanotechnology 11(9-11), 737-746 doi:10.1504/IJNT.2014.063784.

    2013

    • Gómez-Hortigüela, L., Corà, F., Catlow, C. R. A. (2013). Complementary mechanistic properties of Fe- and Mn-doped aluminophosphates in the catalytic aerobic oxidation of hydrocarbons. Physical Chemistry Chemical Physics 15(18), 6870-6874 doi:10.1039/c3cp51079d.
    • Jorge, A. B., Dhanoa, M. T. S., Rahman, A. S., Makwana, N., Sella, A., Corà, F., Firth, S., Darr, J. A., McMillan, P. F., Martin, D. J., Tang, J. (2013). H and O evolution from water half-splitting reactions by graphitic carbon nitride materials. Journal of Physical Chemistry C 117(14), 7178-7185 doi:10.1021/jp4009338.
    • Mansor, N., Belen Jorge, A., Cora, F., Gibbs, C., Jervis, R., McMillan, P. F., Wang, X., Brett, D. J. L. (2013). Development of graphitic-carbon nitride materials as catalyst supports for polymer electrolyte fuel cells. ECS Transactions 58(1), 1767-1778 doi:10.1149/05801.1767ecst.
    • Salamat, A., Briggs, R., Bouvier, P., Petitgirard, S., Dewaele, A., Cutler, M. E., Cora, F., Daisenberger, D., Garbarino, G., McMillan, P. F. (2013). High-pressure structural transformations of Sn up to 138 GPa: Angle-dispersive synchrotron x-ray diffraction study. PHYSICAL REVIEW B 88(10), ARTN 104104 doi:10.1103/PhysRevB.88.104104. Author URL
    • Salamat, A., Deifallah, M., Cabrera, R. Q., Corà, F., McMillan, P. F. (2013). Identification of new pillared-layered carbon nitride materials at high pressure. Sci Rep 3, 2122- doi:10.1038/srep02122. Author URL
    • Sayers, R., Claridge, J. B., Rosseinsky, M. J., Schiffmann, F., Slater, B., Corà, F., Fearn, S., Kilner, J. A., Romani, S., Tatham, D. J. (2013). Internal activation strain and oxygen mobility in a thermally stable layered Fe Oxide. Chemistry of Materials 25(17), 3441-3457 doi:10.1021/cm4013359.

    2012

    • Corà, F., Catlow, C. R. A., Gómez-Hortigüela, L. (2012). Aerobic oxidation of hydrocarbons in Mn-doped aluminophosphates: A computational perspective to understand mechanism and selectivity. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 468(2143), 2053-2069 doi:10.1098/rspa.2012.0046.
    • Derenne, S., Anquetil, C., Coelho, C., Szopa, C., Rahman, A. S., McMillan, P. F., Corà, F., Pickard, C. J., Quirico, E., Bonhomme, C. (2012). New insights into the structure and chemistry of Titan's tholins via C and N solid state nuclear magnetic resonance spectroscopy. Icarus 221(2), 844-853 doi:10.1016/j.icarus.2012.03.003.
    • Gomez-Hortigueela, L., Cora, F., Catlow, C. R. A. (2012). Mechanism and energetics of secondary oxidation reactions in the aerobic oxidation of hydrocarbons catalyzed by Mn-doped nanoporous aluminophosphates. JOURNAL OF PHYSICAL CHEMISTRY C 116(11), 6691-6702 doi:10.1021/jp301080f. Author URL
    • Gomez-Hortigueela, L., Perez-Pariente, J., Cora, F. (2012). Chiral distributions of dopants in microporous materials: A new concept of chirality. MICROPOROUS AND MESOPOROUS MATERIALS 155, 14-15 doi:10.1016/j.micromeso.2012.01.013. Author URL
    • Li, M. -. R., Adem, U., McMitchell, S. R. C., Xu, Z., Thomas, C. I., Warren, J. E., Giap, D. V., Niu, H., Wan, X., Palgrave, R. G., Schiffmann, F., Cora, F., Slater, B., Burnett, T. L., Cain, M. G., Abakumov, A. M., van Tendeloo, G., Thomas, M. F., Rosseinsky, M. J., Claridge, J. B. (2012). A polar corundum oxide displaying weak ferromagnetism at room temperature. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 134(8), 3737-3747 doi:10.1021/ja208395z. Author URL

    2011

    • Aliev, A. E., Mann, S. E., Rahman, A. S., McMillan, P. F., Corà, F., Iuga, D., Hughes, C. E., Harris, K. D. (2011). High-resolution solid-state H NMR spectroscopy of polymorphs of glycine. J Phys Chem A 115(44), 12201-12211 doi:10.1021/jp207592u. Author URL
    • Cooper, A. I., Day, G. M., Jones, J. T. A., Wu, X., Hasell, T., Bacsa, J., Jelfs, K. E., Scmidtmann, M., Chong, S. Y., Trewin, A., Schiffman, F., Cora, F., Slater, B., Steiner, A. (2011). Modular and predictable assembly of porous organic molecular crystals. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 242 Author URL
    • Gomez-Hortiguela, L., Cora, F., Catlow, C. R. A. (2011). Aerobic Oxidation of Hydrocarbons Catalyzed by Mn-Doped Nanoporous Aluminophosphates (II): Hydroperoxide Decomposition. ACS CATAL 1(8), 945-955 doi:10.1021/cs2001169.
    • Gomez-Hortiguela, L., Cora, F., Catlow, C. R. A. (2011). Aerobic Oxidation of Hydrocarbons Catalyzed by Mn-Doped Nanoporous Aluminophosphates (III): Propagation Mechanism. ACS CATAL 1(11), 1487-1497 doi:10.1021/cs200401f.
    • Gomez-Hortiguela, L., Cora, F., Catlow, C. R. A. (2011). Aerobic Oxidation of Hydrocarbons Catalyzed by Mn-Doped Nanoporous Aluminophosphates (IV): Regeneration Mechanism. ACS CATAL 1(11), 1475-1486 doi:10.1021/cs200402b.
    • Gomez-Hortiguela, L., Cora, F., Catlow, C. R. A. (2011). Aerobic Oxidation of Hydrocarbons Catalyzed by Mn-Doped Nanoporous Aluminophosphates(I): Preactivation of the Mn Sites. ACS CATAL 1(1), 18-28 doi:10.1021/cs100068t.
    • Jelfs, K. E., Schiffmann, F., Jones, J. T. A., Slater, B., Cora, F., Cooper, A. I. (2011). Conformer interconversion in a switchable porous organic cage. PHYS CHEM CHEM PHYS 13(45), 20081-20085 doi:10.1039/c1cp22527h.
    • Jones, J. T. A., Hasell, T., Wu, X. F., Bacsa, J., Jelfs, K. E., Schmidtmann, M., Chong, S. Y., Adams, D. J., Trewin, A., Schiffman, F., Cora, F., Slater, B., Steiner, A., Day, G. M., Cooper, A. I. (2011). Modular and predictable assembly of porous organic molecular crystals. NATURE 474(7351), 367-371 doi:10.1038/nature10125.

    2010

    • Gomez-Hortiguela, L., Cora, F., Sankar, G., Zicovich-Wilson, C. M., Catlow, C. R. A. (2010). Catalytic Reaction Mechanism of Mn-Doped Nanoporous Aluminophosphates for the Aerobic Oxidation of Hydrocarbons. CHEM-EUR J 16(46), 13638-13645 doi:10.1002/chem.201001876.
    • Gomez-Hortiguela, L., Garcia, R., Lopez-Arbeloa, F., Cora, F., Perez-Pariente, J. (2010). Structure Directing Effect of (1S,2S)-2-Hydroxymethyl-1-benzyl-1-methylpyrrolidinium in the Synthesis of AlPO-5. J PHYS CHEM C 114(18), 8320-8327 doi:10.1021/jp101756d.
    • Gomez-Hortiguela, L., Pinar, A. B., Cora, F., Perez-Pariente, J. (2010). Dopant-siting selectivity in nanoporous catalysts: control of proton accessibility in zeolite catalysts through the rational use of templates. CHEM COMMUN 46(12), 2073-2075 doi:10.1039/b920648e.
    • Slater, B., Mellot-Draznieks, C., Corà, F., Walker, A. M., Civalleri, B., Zicovich-Wilson, C. M., Román-Pérez, G., Soler, J. M., Gale, J. D. (2010). Flexibility in a metal-organic framework material controlled by weak dispersion forces: The bistability of MIL-53(Al). Angewandte Chemie - International Edition 49(41), 7501-7503 doi:10.1002/anie.201002413.
    • Walker, A. M., Civalleri, B., Slater, B., Mellot-Draznieks, C., Cora, F., Zicovich-Wilson, C. M., Roman-Perez, G., Soler, J. M., Gale, J. D. (2010). Flexibility in a Metal-Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al). ANGEW CHEM INT EDIT 49(41), 7501-7503 doi:10.1002/anie.201002413.

    2009

    • Coombes, D. S., Cora, F., Mellot-Draznieks, C., Bell, R. G. (2009). Sorption-Induced Breathing in the Flexible Metal Organic Framework CrMIL-53: Force-Field Simulations and Electronic Structure Analysis. The Journal of Physical Chemistry C 113, 544-552 doi:10.1021/jp809408x.
    • Gomez-Hortigueela, L., Perez-Pariente, J., Cora, F. (2009). Insights into Structure Direction of Microporous Aluminophosphates: Competition between Organic Molecules and Water. Chemistry - A European Journal 15(6), 1478-1490 doi:10.1002/chem.200801458.
    • Gomez-Hortiguela, L., Hamad, S., Lopez-Arbeloa, F., Pinar, A. B., Perez-Pariente, J., Cora, F. (2009). Molecular Insights into the Self-Aggregation of Aromatic Molecules in the Synthesis of Nanoporous Aluminophosphates: A Multilevel Approach. J AM CHEM SOC 131(45), 16509-16524 doi:10.1021/ja906105x.
    • Gomez-Hortiguela, L., Pinar, A. B., Perez-Pariente, J., Cora, F. (2009). Structure-Directing Effect of (S)-(-)-N-Benzylpyrrolidine-2-methanol and Benzylpyrrolidine in the Synthesis of STA-1: A New Computational Model for Structure Direction of Nanoporous Systems. Chemistry of Materials 21(14), 3447-3457 doi:10.1021/cm901149a.
    • McMillan, P. F., Lees, V., Quirico, E., Montagnac, G., Sella, A., Reynard, B., Simon, P., Bailey, E., Deifallah, M., Cora, F. (2009). Graphitic carbon nitride C6N9H3 center dot HCl: Characterisation by UV and near-IR FT Raman spectroscopy. Journal of Solid State Chemistry 182(10), 2670-2677 doi:10.1016/j.jssc.2009.07.030.
    • Salamat, A., Woodhead, K., McMillan, P. F., Cabrera, R. Q., Rahman, A., Adriaens, D., Cora, F. P., J, P. (2009). Tetrahedrally bonded dense C2N3H with a defective wurtzite structure: X-ray diffraction and Raman scattering results at high pressure and ambient conditions. Physical Review B 80(10), 4106-4113

    2008

    • Deifallah, M., McMillan, P. F., Cora, F. (2008). Electronic and structural properties of two-dimensional carbon nitride graphenes. The Journal of Physical Chemistry C 112(14), 5447-5453
    • Dorner, R. W., Deifallah, M., Catlow, C. R. A., Cora, F., Elangovan, S. P., Okubo, T., Sankar, G. (2008). Heteroatom-substituted microporous AFI and ATS structured materials for hydrocarbon trap: An insight into the aluminophosphate framework-toluene interaction. The Journal of Physical Chemistry C 112(11), 4187-4194
    • Gomez-Hortiguela, L., Cora, F., Perez-Pariente, J. (2008). Supramolecular assemblies of fluoro-aromatic organic molecules as structure directing agents of microporous materials: Different effects of fluorine. Microporous and Mesoporous Materials 109(1-3), 494-504
    • Gomez-Hortiguela, L., Lopez-Arbeloa, F., Cora, F., Perez-Pariente, J. (2008). Supramolecular chemistry in the structure direction of microporous materials from aromatic structure-directing agents. Journal of the American Chemical Society 130(40), 13274-13284
    • Gomez-Hortiguela, L., Marquez-Alvarez, C., Cora, F., Lopez-Arbeloa, F., Perez-Pariente, J. (2008). Cooperative effect of hydroxide and fluorinated organic ions as structure directing agent in the synthesis of crystalline microporous aluminophosphates. Chemistry of Materials 20(3), 987-995
    • Zwijnenburg, M. A., Bell, R. G., Corà, F. (2008). Structure, bonding and physical properties of tetragonal and orthorhombic SiS2 from (hybrid) DFT calculations. Journal of Solid State Chemistry 181, 2480-2487 doi:10.1016/j.jssc.2008.06.006.
    • Zwijnenburg, M. A., Corà, F., Bell, R. G. (2008). Going beyond SiO2 and AlPO4: Stabilisation of "strained" hypothetical frameworks in exotic compositions. Studies in Surface Science and Catalysis. ( Vol. 174 pp.695-700). Elsevier.
    • Zwijnenburg, M. A., Corà, F., Bell, R. G. (2008). Isomorphism of anhydrous tetrahedral halides and silicon chalcogenides: Energy landscape of crystalline BeF2, BeCl2, SiO2, and SiS2. Journal of the American Chemical Society 130, 11082-11087 doi:10.1021/ja8026967. Author URL

    2007

    • Alfredsson, M., Cora, F., Dobson, D. P., Davy, J., Brodholt, J. P., Parker, S. C., Price, G. D. (2007). Dopant control over the crystal morphology of ceramic materials. Surface Science 601(21), 4793-4800
    • Catlow, C. R. A., Bell, R. G., Cora, F., Slater, B. (2007). Molecular modeling in zeolite science. In Čejka, J., van Bekkum, H., Corma, A., Schüth, F. (Eds.). Introduction to Zeolite Science and Practice (Studies in Surface Science and Catalysis vol. 168) (3rd ed. ). Amsterdam Elsevier.
    • Catlow, R., Bell, R., Cora, F., Slater, B. (2007). Chapter 19 Molecular modelling in zeolite science. Studies in Surface Science and Catalysis 168, 659-700 doi:10.1016/S0167-2991(07)80807-X.
    • Danyliv, O., Kantorovich, L., Cora, F. (2007). Treating periodic systems using embedding: Adams-Gilbert approach. Physical Review B 76(4), 045107-
    • Dorner, R. W., Deifallah, M., Coombes, D. S., Catlow, C. R. A., Cora, F. (2007). Synthesis and structure determination of a novel layered aluminophosphate material templated with 1-phenylethylamine: [AlPO4(OH)](NH3C2H4C6H5). Chemistry of Materials 19(9), 2261-2268
    • Zwijnenburg, M. A., Corà, F., Bell, R. G. (2007). Observation of the effect of chemical composition on framework-typepreference. Studies in Surface Science and Catalysis 170, 1705- doi:10.1016/S0167-2991(07)81050-0.
    • Zwijnenburg, M. A., Cora, F., Bell, R. G. (2007). Dramatic differences between the energy landscapes of SiO2 and SiS2 zeotype materials. Journal of the American Chemical Society 129, 12588-12589 doi:10.1021/ja0727666.
    • Zwijnenburg, M. A., Cora, F., Bell, R. G. (2007). On the performance of DFT and interatomic potentials in predicting the energetics of (three-membered ring-containing) siliceous materials. The Journal of Physical Chemistry B 111, 6156- doi:10.1021/jp071060v.

    2006

    • Gomez-Hortiguela, L., Cora, F., Catlow, C. R. A., Perez-Pariente, J. (2006). Computational study of a chiral supramolecular arrangement of organic structure directing molecules for the AFI structure. Physical Chemistry Chemical Physics 8(4), 486-493 doi:10.1039/b511804b.
    • Gomez-Hortiguela, L., Marquez-Alvarez, C., Sastre, E., Cora, F., Perez-Pariente, J. (2006). Effect of fluorine-containing chiral templates on Mg distribution in the structure of MgAPO-5 and its influence on catalytic activity. Catalysis Today 114(2-3), 174-182 doi:10.1016/j.cattod.2006.01.014.
    • Grau-Crespo, R., Cora, F., Sokol, A. A., deLeeuw, N. H., Catlow, C. R. A. (2006). Electronic structure and magnetic coupling in FeSbO4: A DFT study using hybrid functionals and GGA+U methods. Physical Review B 73, 035116- doi:10.1103/PhysRevB.73.035116.
    • Khan, S., Oldman, R. J., Cora, F., Catlow, C. R. A., French, S. A., Axon, S. A. (2006). A computational modelling study of oxygen vacancies at LaCoO3 perovskite surfaces. Physical Chemistry Chemical Physics 8, 5207-5222
    • Mallia, G., Dovesi, R., Cora, F. (2006). The anisotropy of dielectric properties in the orthorhombic and hexagonal structures of Anhydrite - an ab initio and hybrid DFT study. Physica Status Solidi (B) 243, 2935-2951
    • Zwijnenburg, M. A., Huenerbein, R., Bell, R. G., Cora, F. (2006). A computational study into the (tetrahedral) distortion of TX2 alpha-quartz materials: The effect of changing the chemical composition away from SiO2. Journal of Solid State Chemistry 179, 3429-3436 doi:10.1016/j.jssc.2006.07.011.

    2005

    • Alfredsson, M., Brodholt, J. P., Wilson, P. B., Price, G. D., Cora, F., Calleja, A., Bruin, R., Blanshard, L. J., Tyer, R. P. (2005). Structural and magnetic phase transitions in simple oxides using hybrid functionals. molecular simulation 31(5), 367-377
    • Alfredsson, M., Cora, F., Brodholt J P, P. G. D. (2005). Crystal morphology and surface structures of orthorhombic MgSiO3 in the presence of divalent impurity ions. Physics andChemistry of Minerals 32(5-6), 379-387
    • Alfredsson, M., Cora, F., Brodholt, J. P., Parker, S. C., Price, G. D. (2005). Crystal morphology and surface structures of orthorhombic MgSiO3 in the presence of divalent impurity ions. PHYS CHEM MINER 32(5-6), 379-387 doi:10.1007/s00269-005-0009-2.
    • Arranz, M., Perez-Pariente, J., Wright, P. A., Slawin, A. M. Z., Blasco, T., Gomez-Hortiguela, L., Cora, F. (2005). Cooperative structure-directing effect of fluorine-containing organic molecules and fluoride anions in the synthesis of zeolites. Chemistry of Materials 17, 4374-4385
    • Broadley, S., Gal, Z. A., Cora, F., Smura, C. F., Clarke, S. J. (2005). Vertex-linked ZnO2S2 tetrahedra in the oxysulfide BaZnOS: a new coordination environment for zinc in a condensed solid. Inorganic Chemistry 44(24), 9092-9096
    • Catlow, C. R. A., Bell, R. G., Cora, F. F., S A, S., B, S., A, A. (2005). Computer modelling of inorganic materials. Annual Reports on the Progress of Chemistry, Section A: Inorganic Chemistry 101, 513-547 doi:10.1039/b408372p.
    • Cora, F. (2005). The performance of hybrid density functionals in solid state chemistry: the case of BaTiO3. Molecular Physics 103, 2483-2496 doi:10.1080/00268970500179651.
    • Gomez-Hortiguela, L., Cora, F., Catlow, C. A. T., Perez-Pariente, J., Blasco, T. (2005). Structure-directing role of molecules containing benzyl rings in the synthesis of a large-pore aluminophosphate molecular sieve: An experimental and computational study. The Journal of Physical Chemistry B 109(46), 21539-21548
    • Gomez-Hortiguela, L., Cora, F., Catlow, C. R. A., Blasco, T., PErez-Pariente, J. (2005). fluorinated dbdm as structure directing agent for the synthesis of ALPO and SAPO-5. Effect of fluorine. Studies in Surface Science and Catalysis 158, 327-334
    • Gomez-Hortiguela, L., Cora, F., Catlow, C. R. A., Blasco, T., Perez-Pariente, J. (2005). Fluorinated dibenzyldimethylammonium as structure directing agent for the synthesis of AIPO and SAPO-5. Effect of fluorine. MOLECULAR SIEVES: FROM BASIC RESEARCH TO INDUSTRIAL APPLICATIONS, PTS A AND B. ( Vol. 158 pp.327-334). ELSEVIER SCIENCE BV.

    2004

    • Cora, F., Alfredsson, M., Middlemiss, D. S., Mackrodt, W. C., Dovesi, R., Orlando, R. (2004). The performance of hybrid density functionals in solid state chemistry. In McGrady, J., Kaltsoyannis, N. (Eds.). Density Functional Theory in Inorganic Chemistry ( pp.171-232). Heidelberg Springer-Verlag.
    • Gomez-Hortiguela, L., Cora, F., Catlow, C. R. A., Perez-Pariente, J. (2004). Computational study of the structure-directing effect of benzylpyrrolidine and its fluorinated derivatives in the synthesis of the aluminophosphate AIPO-5. Journal of the American Chemical Society 126(38), 12097-12102
    • Gomez-Hortiguela, L., Cora, F., Catlow, C. R. A., Perez-Pariente, J. (2004). Computational study of the template effect of benzylpirrolidine and its fluorinated derivatives in the synthesis of AlPO-5. J AM CHEM SOC 106, 12097-
    • Saadoune, I., Catlow, C. R. A., Doll, K., Cora, F. (2004). Water adsorption and acidity in Mn-II-HAlPO-34 catalysts. MOLEC SIMUL 30, 607-

    2003

    • Cora, F., Alfredsson, M., Barker, C. M., Bell, R. G., Foster, M. D., Saadoune, I., Simperler, A., Catlow, C. R. A. (2003). Modeling the framework stability and catalytic activity of pure and transition metal-doped zeotypes. Journal of Solid State Chemistry 176(2), 496-529 doi:10.1016/S0022-4596(03)00275-5.
    • Cora, F., Catlow, C. R. A. (2003). Influence of the counterion on the local environment and electronic structure of active sites in zeotypes. The Journal of Physical Chemistry B 107(43), 11861-11865
    • Cora, F., Catlow, C. R. A., Civalleri, B., Orlando, R. (2003). Acid strength of low-valence dopant ions in microporous zeolites and AlPOs. The Journal of Physical Chemistry B 107(43), 11866-11870
    • Saadoune, I., Catlow, C. R. A., Cora, F. (2003). Site ordering of dopant ions in microporous aluminophosphates - size effects. 59(2-3), 161-165
    • Saadoune, I., Cora, F., Alfredsson, M., Catlow, C. R. A. (2003). Computational study of the structural and electronic properties of dopant ions in microporous AlPOs. 2. Redox catalytic activity of trivalent transition metal ions. The Journal of Physical Chemistry B 107(13), 3012-3018
    • Saadoune, I., Cora, F., Catlow, C. R. A. (2003). Computational study of the structural and electronic properties of dopant ions in microporous AlPOs. 1. Acid catalytic activity of divalent metal ions. The Journal of Physical Chemistry B 107(13), 3003-3011

    2002

    • Cora, F., Saadoune, I., Catlow, C. R. A. (2002). Lewis acidity in transition-metal-doped microporous aluminophosphates. Angewandte Chemie International Edition 41(24), 4677-4680 doi:10.1002/anie.200290013.
    • Cora, F., Sankar, G., Catlow, C. R. A., Thomas, J. M. (2002). Electronic state and three-dimensional structure of Mn(III) active sites in manganese-containing aluminophosphate molecular sieve catalysts for the oxyfunctionalisation of alkanes. Chemical Communications (7), 734-735 doi:10.1039/b110017c.
    • Zenonos, C., Sankar, G., Cora, F., Lewis, D. W., Pankhurst, Q. A., Catlow, C. R. A., Thomas, J. M. (2002). On the nature of iron species in iron substituted aluminophosphates. Physical Chemistry Chemical Physics 4(21), 5421-5429

    2001

    • Cora, F., Catlow, C. R. A. (2001). Ionicity and framework stability of crystalline aluminophosphates. The Journal of Physical Chemistry B 105(42), 10278-10281 doi:10.1021/jp0107053.
    • Cora, F., Catlow, C. R. A., D'Ercole, A. (2001). Acid and redox properties of co-substituted aluminium phosphates. Journal of Molecular Catalysis A: Chemical 166(1), 87-99
    • Cora, F., Catlow, C. R. A., Lewis, D. W. (2001). Design of microporous transition metal oxide catalysts and investigation of their synthesis conditions. Journal of Molecular Catalysis A: Chemical 166, 464-468
    • Cora, F., Catlow, C. R. A., Lewis, D. W. (2001). Design of microporous transition metal oxide catalysts and investigation of their synthesis conditions. Journal of Molecular Catalysis A: Chemical 166(1), 123-134

    2000

    • Catlow, C. R. A., Barker, C. M., Bell, R. G., Bromley, S. T., Coombes, D. S., Cora, F., French, S., Slater, B., Sokol, A. A., Whitmore, L., Woodley, S. M. (2000). Computer modelling of catalysts and catalysis. In Derouane, E. G., Lemos, F., Corma, A., Ribeiro, F. R. (Eds.). Combinatorial Catalysis and High Throughput Catalyst Design and Testing ( ). Dordrecht Kluwer.
    • Catlow, C. R. A., Cora, F., Sokol, A. A. (2000). Electron spin localisation and correlation effects for point defects in semi-ionic solids. COMPUTATIONAL MATERIALS SCIENCE 17(2-4), 312-318
    • Cora, F., Catlow, C. R. A. (2000). QM study on transition metal perovskites. In Bortsel, G. (Ed.). Defects and Surface-Induced Effects in Advanced Perovskites ( pp.175-). Kluwer Academic Publisher, the Netherlands.
    • Cora, F., Catlow, C. R. A. (2000). Quantum mechanical investigations on the insertion compounds of early transition metal oxides. Physica Status Solidi (B) 217(1), 577-598

    1999

    • Cora, F. (1999). Predictive modelling of early transition metal oxides.
    • Cora, F., Catlow, C. R. A. (1999). QM investigations on perovskite-structured transition metal oxides: bulk, surfaces and interfaces. Faraday Discussions 114(114), 421-442
    • Gennard, S., Cora, F., Catlow, C. R. A. (1999). Comparison of the bulk and surface properties of ceria and zirconia by ab initio investigations. The Journal of Physical Chemistry B 103(46), 10158-10170

    1998

    • Catlow, C. R. A., Ackermann, L., Bell, R. G., Cora, F., Gay, D. H., Nygren, M. A., Periera, J. C., Sastre, G., Slater, B., Sinclair, P. E. (1998). Introductory Lecture Computer modelling as a technique in solid state chemistry. Faraday Discussions 108, 1- doi:10.1039/a701964e.
    • Cor,, F,, Lewis,, D, W., Catlow,, C, R. A. (1998). De novo design of microporous transition metal oxides. Chemical Communications , 1943-1944
    • Cora, F., Catlow, C. R. A. (1998). The importance of steric effects in the insertion compounds of transition metal oxides. SOLID STATE IONICS 112(1-2), 131-135
    • Konigstein, M., Cora, F., Catlow, C. R. A. (1998). An ab initio Hartree-Fock study of the energies of mixing of MnO-NiO, MgO-MnO, and CaO-MnO solid solutions. Journal of Solid State Chemistry 137(2), 261-275

    1997

    • Birkenheuer, U., Cora, F., Pisani, C., Scorza, E., Perego, G. (1997). Embedded-cluster study of core-level binding energies of magnesium and alkali impurities at the surface of MgO. Surface Science 373(2-3), 393-408
    • Catlow, C. R. A., Ackermann, L., Bell, R. G., Cora, F., Gay, D. H., Nygren, M. A., Pereira, J. C., Sastre, G., Slater, B., Sinclair, P. E. (1997). Computer modelling as a technique in solid state chemistry - Introductory lecture. FARADAY DISCUSS 106(106), 1-40
    • Cora, F., Catlow, C. R. A. (1997). Quantum-mechanical investigations of transition metal oxides. In Winkler, B. (Ed.). How can ab initio calculations be an effective tool for the study of mineral properties ( ). Christian-Albrechts-Universitat, Kiel.
    • Cora, F., Catlow, C. R. A. (1997). Supported oxide overlayers: A link between macroscopic and microscopic properties. Journal of Molecular Catalysis A: Chemical 119(1-3), 57-67
    • Cora, F., Patel, A., Harrison, N. M., Dovesi, R., Catlow, C. R. A. (1997). An ab initio Hartree-Fock study of the cubic and tetragonal phases of bulk tungsten trioxide. Journal of the American Chemical Society 118(48), 12174-12182
    • Cora, F., Patel, A., Harrison, N. M., Roetti, C., Catlow, C. R. A. (1997). An ab initio Hartree-Fock study of alpha-MoO3. JOURNAL OF MATERIALS CHEMISTRY 7(6), 959-967
    • Cora, F., Stachiotti, M. G., Catlow, C. R. A., Rodriguez, C. O. (1997). Transition metal oxide chemistry: Electronic structure study of WO3, ReO3, and NaWO3. The Journal of Physical Chemistry B 101(20), 3945-3952
    • Stachiotti, M. G., Cora, F., Catlow, C. R. A., Rodriguez, C. O. (1997). First-principles investigation of ReO3 and related oxides. Physical Review B 55(12), 7508-7514

    1996

    • Orlando, R., Cora, F., Millini, R., Perego, G., Dovesi, R. (1996). Hydrogen abstraction from methane by Li doped MgO: A periodic quantum mechanical study. JOURNAL OF CHEMICAL PHYSICS 105(19), 8937-8943
    • Pisani, C., Birkenheuer, U., Cora, F., Nada, R., Casassa, S. (1996). EMBED96 user manual and documentation. Theoretical Chemistry Group, University of Torino.

    1995

    • ALLOUCHE, A., CORA, F., GIRARDET, C. (1995). VIBRATIONAL INFRARED-SPECTRUM OF NH3 ADSORBED ON MGO(100) .1. AB-INITIO CALCULATIONS. CHEMICAL PHYSICS 201(1), 59-71
    • Cora, F. (1995). Predictive modelling of catalysis: application to NO decomposition.
    • FERRO, Y., ALLOUCHE, A., CORA, F., PISANI, C., GIRARDET, C. (1995). Adsorption of NH3 on MgO(100): a comparative study of ab initio and semi-classical calculations. Surface Science 325(1-2), 139-150

    1994

    • Cora, F., Pisani, C. (1994). A QUANTUM-MECHANICAL AB-INITIO SIMULATION OF NEUTRAL AND CHARGED POINT-DEFECTS IN ALPHA-QUARTZ. MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING 2(5), 965-974
    • PISANI, C., CASASSA, S., CORA, F. (1994). Hartree-Fock perturbed-cluster treatment of local defects in crystals II. The energy dependent coupling matrices. COMPUTER PHYSICS COMMUNICATIONS 82(2-3), 157-167
    • Pisani, C., Cora, F. (1994). Hartree-Fock perturbed-cluster treatment of defects in crystals V. The overlap correction in relaxation studies. COMPUTER PHYSICS COMMUNICATIONS 82(2-3), 187-192
    • Pisani, C., Cora, F. (1994). Hartree-Fock perturbed-cluster treatment of local defects in crystals III. The use of local symmetry. COMPUTER PHYSICS COMMUNICATIONS 82(2-3), 168-178
    • Pisani, C., Cora, F. (1994). Hartree-Fock perturbed-cluster treatment of local defects in crystals IV. The cluster electro-chemical potential. COMPUTER PHYSICS COMMUNICATIONS 82(2-3), 179-186
    • PISANI, C., CORA, F., DOVESI, R., ORLANDO, R. (1994). EMBEDDED-CLUSTER AND SUPER-CELL TREATMENT OF CHARGED DEFECTS IN CRYSTALS. JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA 69(1), 1-12
    • PISANI, C., CORA, F., NADA, R., ORLANDO, R. (1994). HARTREE-FOCK PERTURBED-CLUSTER TREATMENT OF LOCAL DEFECTS IN CRYSTALS .1. THE EMBED PROGRAM - GENERAL FEATURES. COMPUTER PHYSICS COMMUNICATIONS 82(2-3), 139-156
    • SULIMOV, V. B., PISANI, C., CORA, F., SOKOLOV, V. O. (1994). Isolated and embedded cluster modelling of the oxygen vacancy in α-quartz. SOLID STATE COMMUNICATIONS 90(8), 511-514

    1993

    • Pisani, C., Cora, F., Nada, R., Orlando, R. (1993). EMBED93 user manual and documentation. Theoretical Chemistry Group, University of Torino.
    • PISANI, C., CORA, F., ORLANDO, R., NADA, R. (1993). ABINITIO PERTURBED-CLUSTER STUDY OF CARBON-MONOXIDE ADSORPTION AT A STEPPED LIF(001) SURFACE. Surface Science 282(1-2), 185-194

    1992

    • Cora, F. (1992). Ab-initio study of defects in crystalline solids; applications to Silicon.
    • Pisani, C., Orlando, R., Cora, F. (1992). ON THE PROBLEM OF A SUITABLE DEFINITION OF THE CLUSTER IN EMBEDDED-CLUSTER TREATMENTS OF DEFECTS IN CRYSTALS. JOURNAL OF CHEMICAL PHYSICS 97(6), 4195-4204