A

Arca, Elisabetta and Mulas, Gabriele Raimondo Celestino and Delogu, Francesco and Rodriguez-Ruiz, Jesus and Palmas, Simonetta (2009) The Influence of mechanical processing on the photoelectrochemical behaviour of TiO2 powders. Journal of Alloys and Compounds, Vol. 477 (1-2), p. 583-587. ISSN 0925-8388. Article.

Attia, Mohammed A. A. and Garroni, Sebastiano and Chiriu, Daniele and Ricci, Carlo and Delogu, Francesco and Orrù, Roberto and Cao, Giacomo (2015) X-ray induced color change on dense yttria samples obtained by sparkplasma sintering. Chemical Physics Letters, Vol. 618 , p. 108-113. ISSN 0009-2614. eISSN 1873-4448. Article.

Attia, Mohammed A. A. and Orrù, Roberto and Delogu, Francesco and Montinaro, Selena and Garroni, Sebastiano and Ewais, Emad M.M. and Cao, Giacomo (2015) Effects of prior annealing on the spark plasma sintering of nanostructured y2o3 powders. Journal of the American Ceramic Society, Vol. 98 (5), p. 1453-1459. eISSN 1551-2916. Article.

Attia, Mohammed A. A. and Orrù, Roberto and Delogu, Francesco and Montinaro, Selena and Garroni, Sebastiano and Ewais, Emad Mohamed M. and Cao, Giacomo (2015) Effects of prior annealing on the spark plasma sintering of nanostructured Y2O3 powders. Journal of the American Ceramic Society, Vol. 98 (5), p. 1453-1459. eISSN 1551-2916. Article.

B

Baricco, Marcello and Enzo, Stefano and Baser, Tanya Aycan and Satta, Marta and Vaughan, Gavin and Yavari, Alain Reza (2010) Amorphous/nanocrystalline composites analysed by the Rietveld method. Journal of Alloys and Compounds, Vol. 495 (2), p. 377-381. eISSN 1873-4669. Article.

Biosa, Emiliano (2013) Evidenze sperimentali di dinamiche non-lineari nell’idrolisi di NaBH4. Doctoral Thesis.

Biosa, Grazia and Bastianoni, Simone and Rustici, Mauro (2006) Chemical Waves. Chemistry: a European Journal, Vol. 12 (13), p. 3430-3437. eISSN 1521-3765. Article.

Biosa, Grazia and Masia, Marco and Marchettini, Nadia and Rustici, Mauro (2005) A Ternary nonequilibrium phase diagram for a closed unstirred Belousov-Zhabotinsky system. Chemical Physics, Vol. 308 (1-2), p. 7-12. ISSN 0301-0104. Article.

Biosa, Grazia and Ristori, Sandra and Spalla, Olivier and Rustici, Mauro and Hauser, Marcus J. B. (2011) Macroscopic dynamics as reporter of mesoscopic organization: the Belousov-Zhabotinsky reaction in aqueous layers of DPPC lamellar phases. The Journal of Physical Chemistry. A, Vol. 115 (15), p. 3227-3232. ISSN 1089-5639. Article.

Bonatto Minella, Christian and Garroni, Sebastiano and Pistidda, Claudio and Barò, Maria Dolors and Gutfleisch, Oliver and Klassen, Thomas and Dornheim, Martin (2015) Sorption properties and reversibility of Ti(IV) and Nb(V)-fluoride doped-Ca(BH4)2 —MgH2 system. Journal of Alloys and Compounds, Vol. 622 , p. 989-994. ISSN 0925-8388. Article.

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Branca, Mario and Brunetti, Antonio and Caravati, Carlo and Rustici, Mauro (1999) Coupling of erratic Belousov-Zhabotinsky oscillators observed by spectrophotometric measure. Annals of the New York Academy of Sciences, Vol. 879 , p. 228-234. eISSN 1749-6632. Article.

Branca, Mario and Dessì, Alessandro and Micera, Giovanni and Sanna, Daniele (1993) EPR and proton ENDOR study of the solution equilibria of bis(2-ethyl-2-hydroxybutanoato(2-))oxochromate(V) and bis(2-hydroxy-2-methylbutanoato(2-))oxochromate(V). Inorganic Chemistry, Vol. 32 (5), p. 578-581. eISSN 1520-510X. Article.

Branca, Mario and Micera, Giovanni and Dessì, Alessandro and Sanna, Daniele and Raymond, Kenneth N. (1990) Formation and structure of the tris(catecholato)vanadate(IV) complex in aqueous solution. Inorganic Chemistry, Vol. 29 (8), p. 1586-1589. eISSN 1520-510X. Article.

Branca, Mario and Micera, Giovanni and Segre, Ulderico and Dessì, Alessandro (1992) Structural information on chromium(V) complexes of 1,2-diols in solution, as determined by isotropic and anisotropic proteon ENDOR spectroscopy. Inorganic Chemistry, Vol. 31 (12), p. 2404-2408. eISSN 1520-510X. Article.

Branca, Mario and Micera, Giovanni and Segre, Ulderico and Dessì, Alessandro (1992) Structural information on chromium(V) complexes of 1,2-diols in solution, as determined by isotropic and anisotropic proteon ENDOR spectroscopy: [Erratum to document cited in CA116(26):267652h]. Inorganic Chemistry, Vol. 31 (19), p. 4026. eISSN 1520-510X. Article.

Branca, Mario and Soletta, Isabella (2007) Erratum: Cp/Cv Ratios measured by the sound velocity method using calculator-based laboratory technology. Journal of Chemical Education, Vol. 84 (6), p. 934. ISSN 0021-9584. Article.

Branca, Mario and Soletta, Isabella (2007) Cp/CvRatios measured by the sound velocity method using calculator-based laboratory technology. Journal of Chemical Education, Vol. 84 (3), p. 462-464. ISSN 0021-9584. Article.

Budroni, Marcello Antonio and Biosa, Emiliano and Garroni, Sebastiano and Mulas, Gabriele Raimondo Celestino and Marchettini, Nadia and Culeddu, Nicola and Rustici, Mauro (2013) Understanding oscillatory phenomena in molecular hydrogen generation via sodium borohydride hydrolysis. Physical Chemistry Chemical Physics, Vol. 15 (42), p. 18664-18670. ISSN 1463-9076. eISSN 1463-9084. Article.

Budroni, Marcello Antonio and Farris, Emmanuele and Zirulia, Andrea and Pisanu, Stefania and Filigheddu, Rossella Speranza and Rustici, Mauro (2014) Evidence for age-structured depensation effect in fragmented plant populations: the case of the Mediterranean endemic Anchusa sardoa (Boraginaceae). Ecological complexity, Vol. 20 , p. 142-150. ISSN 1476-945X. eISSN 1476-9840. Article.

Budroni, Marcello Antonio and Lemaigre, L. and De Wit, Anne and Rossi, Federico (2015) Cross-diffusion-induced convective patterns in microemulsion systems. Physical Chemistry Chemical Physics, Vol. 17 (3), p. 1593-1600. ISSN 1463-9076. eISSN 1463-9084. Article.

Budroni, Marcello Antonio and Masia, Marco and Rustici, Mauro and Marchettini, Nadia and Volpert, Vitaly (2009) Bifurcations in spiral tip dynamics induced by natural convection in the Belousov–Zhabotinsky reaction. The Journal of Chemical Physics, Vol. 130 (2), p. 24902/1-8. eISSN 1089-7690. Article.

Budroni, Marcello Antonio and Masia, Marco and Rustici, Mauro and Marchettini, Nadia and Volpert, Vitaly and Cresto, Pier Carlo (2008) Ruelle-Takens-Newhouse scenario in reaction-diffusion-convection system. The Journal of Chemical Physics, Vol. 128 (11), p. 1-4. eISSN 1089-7690. Article.

Budroni, Marcello Antonio and Pilosu, V. and Delogu, Francesco and Rustici, Mauro (2014) Multifractal properties of ball milling dynamics. Chaos, Vol. 24 , 023117-1-023117-7. ISSN 1054-1500. eISSN 1089-7682. Article.

Budroni, Marcello Antonio and Riolfo, L.A. and Lemaigre, L. and Rossi, Federico and Rustici, Mauro and De Wit, Anne (2014) Chemical control of hydrodynamic instabilities in partially miscible two-layer systems. The Journal of physical chemistry. Letters, Vol. 5 (5), p. 875-881. eISSN 1948-7185. Article.

Budroni, Marcello Antonio and Rossi, Federico (2015) A Novel mechanism for in situ nucleation of spirals controlled by the interplay between phase fronts and reaction-diffusion waves in an oscillatory medium. The Journal of Physical Chemistry. C, Vol. 119 (17), p. 9411-9417. ISSN 1932-7447. eISSN 1932-7455. Article.

Budroni, Marcello Antonio and Rossi, Federico and Farris, Emmanuele and Filigheddu, Rossella Speranza and Rustici, Mauro (2011) Dispersal vs. stochasticity: competition for persistence in a reaction-diffusion model with strong Allee dynamics. Ecological Modelling (in press). ISSN 0304-3800. eISSN 1872-7026. Article.

Budroni, Marcello Antonio and Rustici, Mauro and Tiezzi, Enzo (2011) On the origin of chaos in the Belousov-Zhabotinsky reaction in closed and unstirred reactors. Mathematical Modelling of Natural Phenomena, Vol. 6 (1), p. 226-242. eISSN 1760-6101. Article.

Budroni, Marcello Antonio and Tiezzi, Enzo and Rustici, Mauro (2010) On chaotic graphs: a different approach for characterizing aperiodic dynamics. Physica A. Statistical Mechanics and its Applications, Vol. 389 (18), p. 3883-3891. ISSN 0378-4371. Article.

Budroni, Marcello Antonio and Wodley, F. and Rustici, Mauro (2014) Butterfly effect in a chemical oscillator. European journal of physics, Vol. 35 (4). ISSN 0143-0807. eISSN 1361-6404. Article.

C

Calero, Carles and Martí, Jordi and Guàrdia, Elvira and Masia, Marco (2013) Characterization of the methane–graphene hydrophobic interaction in aqueous solution from ab initio simulations. Journal of Chemical Theory and Computation, Vol. 9 (11), p. 5070-5075. ISSN 1549-9618. eISSN 1549-9626. Article.

Caravati, Carlo and Delogu, Francesco and Cocco, Giorgio and Rustici, Mauro (1999) Hyperchaotic qualities of the ball motion in a ball milling device. Chaos, Vol. 9 (1), p. 219-226. eISSN 1089-7682. Article.

Caria, Giuseppe and Alzari, Valeria and Monticelli, Orietta and Nuvoli, Daniele and Kenny, José Maria and Mariani, Alberto (2009) Poly(N,N-dimethylacrylamide) hydrogels obtained by frontal polymerization. Journal of Polymer Science. Part A: Polymer Chemistry, Vol. 47 (5), p. 1422-1428. eISSN 1099-0518. Article.

Castaldi, Paola and Santona, Laura and Enzo, Stefano and Melis, Pietro (2008) Sorption processes and XRD analysis of a natural zeolite exchanged with Pb2+, Cd2+ and Zn2+ cations. Journal of Hazardous Materials, Vol. 156 (1-3), p. 428-434. ISSN 0304-3894. Article.

Castaldi, Paola and Silvetti, Margherita and Enzo, Stefano and Deiana, Salvatore Andrea (2011) X-ray diffraction and thermal analysis of bauxite ore-processing waste (red mud) exchanged with arsenate and phosphate. Clays and Clay Minerals, Vol. 59 (2), p. 189-199. eISSN 1552-8367. Article.

Castaldi, Paola and Silvetti, Margherita and Enzo, Stefano and Melis, Pietro (2010) Study of sorption processes and FT-IR analysis of arsenate sorbed onto red muds (a bauxite ore processing waste). Journal of Hazardous Materials, Vol. 175 (1-3), p. 172-178. ISSN 0304-3894. Article.

Castaldi, Paola and Silvetti, Margherita and Santona, Laura and Enzo, Stefano and Melis, Pietro (2008) XRD, FTIR, and thermal analysis of bauxite ore-processing waste (Red Mud) exchanged with heavy metals. Clays and Clay Minerals, Vol. 5 (4), p. 461-469. eISSN 1552-8367. Article.

Cicu, P. and Demontis, Pierfranco and Spanu, Silvano and Suffritti, Giuseppe Baldovino and Tilocca, Antonio (2000) Electric-field-dependent empirical potentials for molecules and crystals: a first application to flexible water molecule adsorbed in zeolites. The Journal of Chemical Physics, Vol. 112 (19), p. 8267-8278. eISSN 1089-7690. Article.

Ciotti, Luigi (2011) Competition between transport phenomena in a Reaction-Diffusion-Convection system. Doctoral Thesis.

Ciotti, Luigi and Budroni, Marcello Antonio and Masia, Marco and Marchettini, Nadia and Rustici, Mauro (2011) Competition between transport phenomena in a reaction–diffusion–convection system. Chemical Physics Letters, Vol. 512 (4-6), p. 290-296. eISSN 1873-4448. Article.

Cocco, Giorgio and Enzo, Stefano and Barrett, N. T. and Roberts, Kevin J. (1992) X-ray analysis of changes to the atomic structure around Ni associated with the interdiffusion and mechanical alloying of pure Ni and Mo powders. Physical Review. B, Vol. 45 (13), p. 7066-7076. eISSN 1550-235X. Article.

Contini, Alessandro and Delogu, Francesco and Garroni, Sebastiano and Mulas, Gabriele Raimondo Celestino and Enzo, Stefano (2014) Kinetics behaviour of metastable equiatomic Cu–Fe solid solution as function of the number of collisions induced by mechanical alloying. Journal of Alloys and Compounds, Vol. 615 (Suppl. 1), S551-S554. ISSN 0925-8388. eISSN 1873-4669. Article.

D

Daldosso, Matteo and Falcomer, Daniele and Speghini, Adolfo and Bettinelli, Marco and Enzo, Stefano and Lasio, Barbara and Polizzi, Stefano (2008) Synthesis, structural investigation and luminescence spectroscopy of nanocrystalline Gd3Ga5O12 doped with lanthanide ions. Journal of Alloys and Compounds, Vol. 451 (1-2), p. 553-556. ISSN 0925-8388. Article.

Deidda, Claudio and Delogu, Francesco and Cocco, Giorgio (2004) Changes in the Ta50C50 mechanochemical reactivity under different milling conditions. Journal of Metastable and Nanocrystalline Materials, Vol. 20-21 , p. 337-342. ISSN 1422-6375. Article.

Deidda, Claudio and Delogu, Francesco and Cocco, Giorgio (2004) In situcharacterisation of mechanically-induced self-propagating reactions. Journal of Materials Science, Vol. 39 (16-17), p. 5315-5318. eISSN 1573-4803. Article.

Delogu, Francesco and Cocco, Giorgio (2006) Numerical simulations of atomic-scale disordering processes at impact between two rough crystalline surfaces. Physical Review. B, Vol. 74 , p. 035406/1-13. eISSN 1550-235X. Article.

Delogu, Francesco and Deidda, Claudio and Mulas, Gabriele Raimondo Celestino and Schiffini, Liliana and Cocco, Giorgio (2004) A quantitative approach to mechanochemical processes. Journal of Materials Science, Vol. 39 (16-17), p. 5121-5124. eISSN 1573-4803. Article.

Delogu, Francesco and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino and Tilocca, Antonio (1998) A Classical molecular dynamics study of recombination reactions in a microporous solid. The Journal of Chemical Physics, Vol. 109 (7), p. 2865-2873. eISSN 1089-7690. Article.

Delogu, Francesco and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino and Tilocca, Antonio (1997) Molecular dynamics studies of chemical processes in zeolites. Il Nuovo cimento. D, Vol. 19 (11), p. 1665-1671. eISSN 1826-9893. Article.

Delogu, Francesco and Garroni, Sebastiano and Mulas, Gabriele Raimondo Celestino (2010) Hydrogen reactivity toward carbon monoxide under mechanochemical processing. International Journal of Hydrogen Energy, Vol. 35 (9), p. 4375-4381. ISSN 0360-3199. Article.

Delogu, Francesco and Mulas, Gabriele Raimondo Celestino (2009) Hydrogen absorption processes in Mg2Ni-based systems: thermal and mechanochemical kinetics. International Journal of Hydrogen Energy, Vol. 34 (7), p. 3026-3031. ISSN 0360-3199. Article.

Demontis, Pierfranco and Fenu, Luca A. and Suffritti, Giuseppe Baldovino (2005) Understanding diffusion in confined systems: methane in a ZK4 molecular sieve. A molecular dynamics simulation study. The Journal of Physical Chemistry. B, Vol. 109 (38), p. 18081-18087. eISSN 1520-5207. Article.

Demontis, Pierfranco and Fois, Ettore Silvestro and Suffritti, Giuseppe Baldovino and Quartieri, Simona (1990) Molecular dynamics studies on zeolites: 4. Diffusion of methane in silicalite. The Journal of Physical Chemistry, Vol. 94 (10), p. 4329-4334. eISSN 1541-5740. Article.

Demontis, Pierfranco and Gulín González, Jorge and Jobic, Hervé and Suffritti, Giuseppe Baldovino (2010) Diffusion of water in zeolites Na A and NaCa A: a molecular dynamics simulation study. The Journal of Physical Chemistry. C, Vol. 114 (43), p. 18612-18621. eISSN 1932-7455. Article.

Demontis, Pierfranco and Gulín-González, Jorge and Jobic, Hervé and Masia, Marco and Sale, Roberto and Suffritti, Giuseppe Baldovino (2008) Dynamical properties of confined water nanoclusters: simulation study of hydrated zeolite NaA: structural and vibrational properties. ACS Nano, Vol. 2 (8), p. 1603-1614. eISSN 1936-086X. Article.

Demontis, Pierfranco and Gulín-González, Jorge and Masia, Marco and Suffritti, Giuseppe Baldovino (2010) The behaviour of water confined in zeolites: molecular dynamics simulations versus experiment. Journal of Physics: Condensed Matter, Vol. 22 (28), p. 284106-284118. eISSN 1361-648X. Article.

Demontis, Pierfranco and Gulín-González, Jorge and Suffritti, Giuseppe Baldovino (2006) Molecular dynamics simulation study of superhydrated perdeuterated natrolite using a new interaction potential model. The Journal of Physical Chemistry. B, Vol. 110 (14), p. 7513-7518. eISSN 1520-5207. Article.

Demontis, Pierfranco and Gulín-González, Jorge and Suffritti, Giuseppe Baldovino and Tilocca, Antonio (2001) Computer simulations of ethane sorbed in an aluminophosphate molecular sieve. Studies in Surface Science and Catalysis, Vol. 140 , p. 221-227. ISSN 0167-2991. Article.

Demontis, Pierfranco and Gulín-González, Jorge and Suffritti, Giuseppe Baldovino and Tilocca, Antonio (2001) Statics and dynamics of ethane molecules in AlPO4-5: a molecular dynamics simulation study. Journal of the American Chemical Society, Vol. 123 (21), p. 5069-5074. eISSN 1520-5126. Article.

Demontis, Pierfranco and Gulín-González, Jorge and Suffritti, Giuseppe Baldovino and Tilocca, Antonio and de las Pozas del Rio, Carlos (2001) An Effective harmonic potential for aluminophosphate molecular sieves: application to AlPO4-5. Microporous and Mesoporous Materials, Vol. 42 (1), p. 103-111. ISSN 1387-1811. Article.

Demontis, Pierfranco and Jobic, Hervé and Gonzàlez, Miguel Angel and Suffritti, Giuseppe Baldovino (2009) Diffusion of water in zeolites NaX and NaY studied by quasi-elastic neutron scattering and computer simulation. The Journal of Physical Chemistry. C, Vol. 113 (28), p. 12373-12379. eISSN 1932-7455. Article.

Demontis, Pierfranco and Kärger, Jörg and Suffritti, Giuseppe Baldovino and Tilocca, Antonio (2000) Application of the two-step model to the diffusion of linear diatomic and triatomic molecules in silicalite. Physical Chemistry Chemical Physics, Vol. 2 (7), p. 1455-1463. eISSN 1463-9084. Article.

Demontis, Pierfranco and Klein, Michael L. and LeSar, Richard (1989) High-density structures and phase transition in an ionic model of H2O ice. Physical Review. B, Vol. 40 (4), p. 2716-2718. eISSN 1550-235X. Article.

Demontis, Pierfranco and LeSar, Richard and Klein, Michael L. (1988) New high-pressure phases of ice. Physical Review Letters, Vol. 60 (22), p. 2284-2287. eISSN 1079-7114. Article.

Demontis, Pierfranco and Masia, Marco and Suffritti, Giuseppe Baldovino (2014) Peculiar structure of water in slightly superhydrated vermiculite clay studied by Car–Parrinello molecular dynamics simulations. The Journal of Physical Chemistry. C, Vol. 118 (15), p. 7923-7931. ISSN 1932-7447. eISSN 1932-7455. Article.

Demontis, Pierfranco and Masia, Marco and Suffritti, Giuseppe Baldovino (2013) Water nanoconfined in clays: the structure of Na vermiculite revisited by ab initio simulations. The Journal of Physical Chemistry. C, Vol. 117 (30), p. 15583-15592. ISSN 1932-7447. eISSN 1932-7455. Article.

Demontis, Pierfranco and Pazzona, Federico Giovanni and Suffritti, Giuseppe Baldovino (2005) A "coarse-grained" model based on a cellular automaton for the study of diffusion in microporous materials. Diffusion Fundamentals, Vol. 3 (2), p. 1-2. ISSN 1862-4138. Article.

Demontis, Pierfranco and Pazzona, Federico Giovanni and Suffritti, Giuseppe Baldovino (2007) Cellular Automata modeling of diffusion under confinement. Diffusion Fundamentals, Vol. 6 (13), p. 1-2. ISSN 1862-4138. Article.

Demontis, Pierfranco and Pazzona, Federico Giovanni and Suffritti, Giuseppe Baldovino (2007) Diffusion in tight confinement: a lattice-gas cellular automaton approach. I. Structural equilibrium properties. The Journal of Chemical Physics, Vol. 126 (19), p. 1-13. eISSN 1089-7690. Article.

Demontis, Pierfranco and Pazzona, Federico Giovanni and Suffritti, Giuseppe Baldovino (2007) Diffusion in tight confinement: a lattice-gas cellular automaton approach. II. Transport properties. The Journal of Chemical Physics, Vol. 126 (19), p. 1-8. eISSN 1089-7690. Article.

Demontis, Pierfranco and Pazzona, Federico Giovanni and Suffritti, Giuseppe Baldovino (2009) Effective interactions in multisite cells for adsorption in microporous materials. The Journal of Chemical Physics, Vol. 130 (16), p. 164701/1-10. eISSN 1089-7690. Article.

Demontis, Pierfranco and Pazzona, Federico Giovanni and Suffritti, Giuseppe Baldovino (2008) Introducing a cellular automaton as an empirical model to study static and dynamic properties of molecules adsorbed in zeolites. The Journal of Physical Chemistry. B, Vol. 112 (39), p. 12444-12452. eISSN 1520-5207. Article.

Demontis, Pierfranco and Pazzona, Federico Giovanni and Suffritti, Giuseppe Baldovino (2006) A Lattice-Gas Cellular Automaton to model diffusion in restricted geometries. The Journal of Physical Chemistry. B, Vol. 110 (27), p. 13554-13559. eISSN 1520-5207. Article.

Demontis, Pierfranco and Pazzona, Federico Giovanni and Suffritti, Giuseppe Baldovino (2008) Modelling diffusion in zeolites with cellular automata. Studies in Surface Science and Catalysis, Vol. 174 (Part 1), p. 701-704. ISSN 0167-2991. Article.

Demontis, Pierfranco and Spanu, Silvano and Suffritti, Giuseppe Baldovino (2001) Application of the Wolf method for the evaluation of Coulombic interactions to complex condensed matter systems: aluminosilicates and water. The Journal of Chemical Physics, Vol. 114 (18), p. 7980-7988. eISSN 1089-7690. Article.

Demontis, Pierfranco and Stara, Giovanna and Suffritti, Giuseppe Baldovino (2003) Behavior of water in the hydrophobic zeolite silicalite at different temperatures. A molecular dynamics study. The Journal of Physical Chemistry. B, Vol. 107 (18), p. 4426-4436. eISSN 1520-5207. Article.

Demontis, Pierfranco and Stara, Giovanna and Suffritti, Giuseppe Baldovino (2004) Dynamical behavior of one-dimensional water molecule chains in zeolites: nanosecond time-scale molecular dynamics simulations of bikitaite. The Journal of Chemical Physics, Vol. 120 (19), p. 9233-9244. eISSN 1089-7690. Article.

Demontis, Pierfranco and Stara, Giovanna and Suffritti, Giuseppe Baldovino (2005) Molecular dynamics simulation of anomalous diffusion of one-dimensional water molecule chains in Li-ABW zeolite. Microporous and Mesoporous Materials, Vol. 86 (1-3), p. 166-175. ISSN 1387-1811. Article.

Demontis, Pierfranco and Stara, Giovanna and Suffritti, Giuseppe Baldovino (2002) Molecular dynamics simulation of water confined in zeolites. Studies in Surface Science and Catalysis, Vol. 142 (Part 2), p. 1931-1938. ISSN 0167-2991. Article.

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (2009) A Comment on the flexibility of framework in molecular dynamics simulations of zeolites. Microporous and Mesoporous Materials, Vol. 125 (1-2), p. 160-168. ISSN 1387-1811. Article.

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (2005) A CTRW interpretation of simulated single-file diffusion in zeolites. Diffusion Fundamentals, Vol. 3 (3), p. 1-2. ISSN 1862-4138. Article.

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (2006) Fractional diffusion interpretation of simulated single-file systems in microporous materials. Physical Review. E, Vol. 74 (5), p. 051112/1-13. eISSN 1550-2376. Article.

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (1994) Molecular dynamics investigation of the diffusion of methane in a cubic symmetry zeolite of type ZK4. Chemical Physics Letters, Vol. 223 (4), p. 355-362. ISSN 0009-2614. Article.

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (1997) A Molecular dynamics study of diffusion of methane in partially dealuminated zeolite Na A. Molecular Physics, Vol. 91 (4), p. 669-680. ISSN 1362-3028. Article.

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (1997) Sorbate-loading dependence of diffusion mechanism in a cubic symmetry zeolite of type ZK4: a molecular dynamics study. The Journal of Physical Chemistry. B, Vol. 101 (30), p. 5789-5793. eISSN 1520-5207. Article.

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (1997) Structure and dynamics of zeolites investigated by molecular dynamics. Chemical Reviews, Vol. 97 (8), p. 2845-2878. eISSN 1520-6890. Article.

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino and Bordiga, Silvia and Buzzoni, Roberto (1995) Atom pair potential for molecular dynamics simulations of structural and dynamical properties of aluminosilicates: test on silicalite and anhydrous Na-A and Ca-A zeolites and comparison with experimental data. Journal of the Chemical Society. Faraday Transactions, Vol. 91 (3), p. 525-533. ISSN 0956-5000. Article.

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino and Fois, Ettore Silvestro and Quartieri, Simona (1992) Molecular dynamics studies on zeolites: 6. Temperature dependence of diffusion of methane in silicalite. The Journal of Physical Chemistry, Vol. 96 (3), p. 1482-1492. eISSN 1541-5740. Article.

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino and Mura, Pasquale (1992) A Molecular dynamics study of diffusion of methane in silicalite molecular sieve at high dilution. Chemical Physics Letters, Vol. 191 (6), p. 553-560. ISSN 0009-2614. Article.

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino and Tilocca, Antonio (1996) Diffusion and vibrational relaxation of a diatomic molecule in the pore network of a pure silica zeolite: a molecular dynamics study. The Journal of Chemical Physics, Vol. 105 (13), p. 5586-5594. eISSN 1089-7690. Article.

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino and Tilocca, Antonio (1999) Molecular dynamics simulation of an activated transfer reaction in zeolites. The Journal of Chemical Physics, Vol. 111 (12), p. 5529-5543. eISSN 1089-7690. Article.

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino and Tilocca, Antonio (1999) Recombination reactions and diffusive properties of diatomic molecules in two different microporous structures: silicalite and ZK4. The Journal of Physical Chemistry. B, Vol. 103 (38), p. 8141-8152. eISSN 1520-5207. Article.

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino and Tilocca, Antonio (2000) Two- and N-step correlated models for the analysis of molecular dynamics trajectories of linear molecules in silicalite. The Journal of Chemical Physics, Vol. 113 (17), p. 7588-7592. eISSN 1089-7690. Article.

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino and Yashonath, Subramanian (2008) Comment on “High-accuracy estimation of ‘slow’ molecular diffusion rates in zeolite nanopores, based on free energy calculations at an ultrahigh temperature”. The Journal of Physical Chemistry. C, Vol. 112 (43), p. 17030-17031. eISSN 1932-7455. Article.

Di Cicco, Andrea and Berrettoni, Mario and Stizza, Sergio and Bonetti, Ennio and Cocco, Giorgio (1994) Microstructural defects in nanocrystalline iron probed by x-ray-absorption spectroscopy. Physical Review. B, Vol. 50 (17), p. 12386-12397. eISSN 1550-235X. Article.

Dolci, Francesco and Napolitano, Emilio and Weidner, Eveline and Enzo, Stefano and Moretto, Pietro and Brunelli, Michela and Hansen, Thomas and Fichtner, Maximilian and Lohstroh, Wiebke (2011) Magnesium imide: synthesis and structure determination of an unconventional alkaline earth imide from decomposition of magnesium amide. Inorganic Chemistry, Vol. 50 (3), p. 1116-1122. eISSN 1520-510X. Article.

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Enzo, Stefano and Bazzoni, Marco and Mazzarello, Vittorio Lorenzo Giuseppe and Piga, Giampaolo and Bandiera, Pasquale and Melis, Paolo (2007) A Study by thermal treatment and X-ray powder diffraction on burnt fragmented bones from tombs II, IV and IX belonging to the hypogeic necropolis of "Sa Figu" near Ittiri, Sassari (Sardinia, Italy). Journal of Archaeological Science, Vol. 34 (10), p. 1731-1737. ISSN 0305-4403. Article.

Enzo, Stefano and Frattini, Romana and Canton, Patrizia and Monagheddu, Marzio and Delogu, Francesco (2000) Neutron diffraction study of mechanically alloyed and in situ annealed Al75Mo25 powders. Journal of Applied Physics, Vol. 87 (6), p. 2753-2759. eISSN 1089-7550. Article.

F

Falcomer, Daniele and Speghini, Adolfo and Ibba, Giulio and Enzo, Stefano and Cannas, Carla and Musinu, Anna Maria and Bettinelli, Marco (2007) Morphology and luminescence of nanocrystalline Nb2O5 doped with Eu3+. Journal of Nanomaterials, Vol. 2007 (94975), p. 1-5. ISSN 1687-4129. Article.

Filippini, Giuseppe and Gramaccioli, Carlo Maria and Simonetta, Massimo and Suffritti, Giuseppe Baldovino (1973) Lattice-dynamical calculations on some rigid organic molecules. The Journal of Chemical Physics, Vol. 59 (9), p. 5088-5101. eISSN 1089-7690. Article.

Forbert, Harald and Masia, Marco and Kaczmarek-Kedziera, Anna and Nail, Nisanth N. and Marx, Dominik (2011) Aggregation-induced chemical reactions: acid dissociation in growing water clusters. Journal of the American Chemical Society, Vol. 133 (11), p. 4062-4072. eISSN 1520-5126. Article.

Fritzsche, Siegfried and Wolfsberg, Max and Haberlandt, Reinhold and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino and Tilocca, Antonio (1998) About the influence of lattice vibrations on the diffusion of methane in a cation-free LTA zeolite. Chemical Physics Letters, Vol. 296 (3-4), p. 253-258. ISSN 0009-2614. Article.

G

Gabrieli, Andrea (2014) Hierarchical multiscale modeling of materials: an application to microporous systems. Doctoral Thesis.

Gabrieli, Andrea and Demontis, Pierfranco and Pazzona, Federico Giovanni and Suffritti, Giuseppe Baldovino (2011) Speeding up simulation of diffusion in zeolites by a parallel synchronous kinetic Monte Carlo algorithm. Physical Review. E, Vol. 83 (5), p. 056705/1-8. eISSN 1550-2376. Article.

Gabrieli, Andrea and Sant, Marco and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (2013) Development of reliable classical force fields for simulations in microporous materials. In: La parola ai giovani: 12. [Convegno]: abstract book, 27 settembre 2013, Cagliari, Italia. [S.l.], Società Chimica Italiana. p. 13. Conference or Workshop Item.

Gamba, Aldo and Oliva, Cesare and Barzaghi, Mario (1982) Applicazione delle spettroscopie ERS ed ENDOR allo studio dei moti intra- ed intermolecolari relativi alle asociazioni ioniche di substrati organici con metalli alcalini. Bollettino della Società sarda di scienze naturali, Vol. 21 (1981), p. 79-101. ISSN 0392-6710. Article.

Garroni, Sebastiano (2012) Deformation conditions for Ni powders undergoing mechanical processing. Journal of Physics and Chemistry of Solids, Vol. 73 (6), p. 770-776. eISSN 1879-2553. Article.

Garroni, Sebastiano and Bonatto Minella, Christian and Pottmaier, Daphiny and Pistidda, Claudio and Milanese, Chiara and Marini, Amedeo and Enzo, Stefano and Mulas, Gabriele Raimondo Celestino and Dornheim, Martin and Baricco, Marcello and Gutfleisch, O. and Suriñach, Santiago and Baró, Maria Dolores (2013) Mechanochemical synthesis of NaBH4 starting from NaH–MgB2 reactive hydride composite system. International journal of hydrogen energy, Vol. 38 (5), p. 2363-2369. eISSN 1879-3487. Article.

Garroni, Sebastiano and Contini, Alessandro and Enzo, Stefano and Meloni, Paola and Delogu, Francesco (2013) Surface area effects on the early stages of the mechanical alloying of Ag50Cu50 powder mixtures. Journal of alloys and compounds, Vol. 581 , p. 298-302. ISSN 0925-8388. eISSN 1873-4669. Article.

Garroni, Sebastiano and Enzo, Stefano and Delogu, Francesco (2014) Mesostructural refinement in the early stages of mechanical alloying. Scripta Materialia, Vol. 83 , p. 49-52. ISSN 1359-6462. Article.

Garroni, Sebastiano and Milanese, Chiara and Girella, Alessandro and Marini, Amedeo and Mulas, Gabriele Raimondo Celestino and Menéndez Dalmau, Enric and Pistidda, Claudio and Dornheim, Martin and Suriñach, Santiago and Baró, Maria Dolores (2010) Sorption properties of NaBH4/MH2 (M = Mg, Ti) powder systems. International Journal of Hydrogen Energy, Vol. 35 (11), p. 5434-5441. ISSN 0360-3199. Article.

Garroni, Sebastiano and Milanese, Chiara and Pottmaier, Daphiny and Mulas, Gabriele Raimondo Celestino and Nolis, Pau and Girella, Alessandro and Caputo, Riccarda and Olid Britos, David and Teixdor, Francesc and Baricco, Marcello and Marini, Amedeo and Suriñach, Santiago and Baró, Maria Dolores (2011) Experimental evidence of Na2[B12H12] and Na formation in the desorption pathway of the 2NaBH4 + MgH2 system. The Journal of Physical Chemistry. C, Vol. 115 (33), p. 16664-16671. eISSN 1932-7455. Article.

Garroni, Sebastiano and Takacs, Laszlo and Leng, Haiyan and Delogu, Francesco (2014) Kinetics of the mechanochemical synthesis of alkaline-earth metal amides. Chemical Physics Letters, Vol. 608 , p. 80-83. ISSN 0009-2614. Article.

Ghorai, Kr. Pradip and Yashonath, Subramanian and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (2003) Diffusion anomaly as a function of molecular length of linear molecules: levitation effect. Journal of the American Chemical Society, Vol. 125 (23), p. 7116-7123. eISSN 1520-5126. Article.

Ghosh, Mrinal K. and Ananthakrishna, Garani and Yashonath, Subramanian and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (1994) Probing potential energy surfaces in confined systems: behavior of mean-square displacement in zeolites. The Journal of Physical Chemistry, Vol. 98 (37), p. 9354-9359. eISSN 1541-5740. Article.

Ginesu, Sergio and Derudas, Alessandro and Enzo, Stefano and Secchi, Francesco and Sias, Stefania (2009) The post-Tyrrhenian evolution in Sardinia: evidence from Ebidozzi palaeovalley (Argentiera, North-Western Sardinia, Italy). Geografia fisica e dinamica quaternaria, Vol. 32 (1), p. 23-30. eISSN 1724-4781. Article.

Guardia, Elvira and Skarmoutsos, Ioannis and Masia, Marco (2014) Hydrogen bonding and related properties in liquid water: a Car–Parrinello molecular dynamics simulation study. The Journal of Physical Chemistry. B , in press. ISSN 1520-6106. eISSN 1520-5207. Article.

Guàrdia, Elvira and Calvo, Ausias March and Masia, Marco (2012) How polarization damping affects ion solvation dynamics. Theoretical Chemistry Account, Vol. 131 . eISSN 1432-2234. Article.

Guàrdia, Elvira and Skarmoutsos, Ioannis and Masia, Marco (2009) On ion and molecular polarization of halides in water. Journal of Chemical Theory and Computation, Vol. 5 (6), p. 1449-1453. eISSN 1549-9626. Article.

Gulín-González, Jorge and Demontis, Pierfranco and Navas Conyedo, Edisel and Suffritti, Giuseppe Baldovino (2012) Computational research on memory effects in AlPO4-5 nanoporous material. Journal of physics and chemistry of solids, Vol. 73 (6), p. 797-802. eISSN 1879-2553. Article.

Gulín-González, Jorge and Dorta Urra, Anaís and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (2009) A Study of the pressure-induced reversible amorphization of Xe containing-LTA zeolites by energy minimization technique. Microporous and Mesoporous Materials, Vol. 123 (1-3), p. 30-38. ISSN 1387-1811. Article.

Gulín-González, Jorge and Suffritti, Giuseppe Baldovino (2004) Amorphization of calcined LTA zeolites at high pressure: a computational study. Microporous and Mesoporous Materials, Vol. 69 (1-2), p. 127-134. ISSN 1387-1811. Article.

Gulín-González, Jorge and Torres Pupo, Carlos and Navas Conyedo, Edisel and Ruiz-Puentes, Andrés and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (2016) A Lattice dynamics study of ZK-4 microporous material under different temperature and pressure conditions. Microporous and Mesoporous Materials, Vol. 226 , p. 191-200. ISSN 1387-1811. Article.

Gutberlet, Anna and Schwaab, Gerhard and Birer, Özgür and Masia, Marco and Kaczmarek, Anna and Forbert, Harald and Havenith, Martina and Marx, Dominik (2009) Aggregation-induced dissociation of HCl(H2O)4 below 1 K: the smallest droplet of acid. Science, Vol. 324 (5934), p. 1545-1548. eISSN 1095-9203. Article.

H

Hassoun, Jusef and Ochal, P. and Panero, Stefania and Mulas, Gabriele Raimondo Celestino and Bonatto Minella, Christian and Scrosati, Bruno (2008) The Effect of CoSn/CoSn2 phase ratio on the electrochemical behaviour of Sn40Co40C20 ternary alloy electrodes in lithium cells. Journal of Power Sources, Vol. 180 (1), p. 568-575. ISSN 0378-7753. Article.

Horváth, Dezső and Budroni, Marcello Antonio and Bába, Péter and Rongy, Laurence and De Wit, Anne and Eckert, Kerstin and Hauser, Marcus J. B. and Tótha, Ágota (2014) Convective dynamics of traveling autocatalytic fronts in a modulated gravity field. Physical Chemistry Chemical Physics, Vol. 16 (47), p. 26279-26287. ISSN 1463-9076. eISSN 1463-9084. Article.

I

Innocenzi, Plinio and Malfatti, Luca and Kidchob, Tongjit and Enzo, Stefano and Della Ventura, Giancarlo and Schade, Ulrich and Marcelli, Augusto Claudio (2010) Correlative analysis of the crystallization of sol−gel dense and mesoporous anatase titania films. The Journal of Physical Chemistry. C, Vol. 114 (51), p. 22385-22391. eISSN 1932-7455. Article.

K

Kärger, Jörg and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino and Tilocca, Antonio (1999) "Two-step" model of molecular diffusion in silicalite. The Journal of Chemical Physics, Vol. 110 (2), p. 1163-1172. eISSN 1089-7690. Article.

Kidchob, Tongjit and Falcaro, Paolo and Schiavuta, Piero and Enzo, Stefano and Innocenzi, Plinio (2008) Formation of monoclinic hafnium titanate thin films via the sol-gel method. Journal of the American Ceramic Society, Vol. 91 (7), p. 2112-2116. eISSN 1551-2916. Article.

Kidchob, Tongjit and Malfatti, Luca and Marongiu, Daniela and Enzo, Stefano and Innocenzi, Plinio (2010) An Alternative sol–gel route for the preparation of thin films in CeO2–TiO2 binary system. Thin Solid Films, Vol. 518 (6), p. 1653-1657. ISSN 0040-6090. Article.

Kidchob, Tongjit and Malfatti, Luca and Marongiu, Daniela and Enzo, Stefano and Innocenzi, Plinio (2010) Sol–gel processing of Bi2Ti2O7 and Bi2Ti4O11 films with photocatalytic activity. Journal of the American Ceramic Society, Vol. 93 (9), p. 2897-2902. eISSN 1551-2916. Article.

Kidchob, Tongjit and Malfatti, Luca and Serra, Filomena and Falcaro, Paolo and Enzo, Stefano and Innocenzi, Plinio (2007) Hafnia sol-gel films synthesized from HfCl4: changes of structure and properties with the firing temperature. Journal of Sol-Gel Science and Technology, Vol. 42 (1), p. 89-93. eISSN 1573-4846. Article.

Kraleva, Elka and Saladino, Maria Luisa and Matassa, Roberto and Caponetti, Eugenio and Enzo, Stefano and Spojakina, Alla (2011) Phase formation in mixed TiO2-ZrO2 oxides prepared by sol-gel method. Journal of Structural Chemistry, Vol. 52 (2), p. 330-339. ISSN 0022-4766. eISSN 1573-8779. Article.

Kumar Rana, Malay and Pazzona, Federico Giovanni and Suffritti, Giuseppe Baldovino and Demontis, Pierfranco and Masia, Marco (2011) Estimation of partial charges in small zeolite imidazolate frameworks from density functional theory calculations. Journal of Chemical Theory and Computation, Vol. 7 (6), p. 1575-1582. ISSN 1549-9618. eISSN 1549-9626. Article.

Kumar Rana, Malay and Suffritti, Giuseppe Baldovino and Demontis, Pierfranco and Masia, Marco (2013) Simulation study of CO2 adsorption properties in small Zeolite Imidazolate Frameworks. Chemical Physics Letters, Vol. 580 , p. 99-102. ISSN 0009-2614. eISSN 1873-4448. Article.

L

Lucariello, Marialaura and Penazzi, Nerino and Arca, Elisabetta and Mulas, Gabriele Raimondo Celestino and Enzo, Stefano (2009) A Structure investigation of Pt-Co bimetallic catalysts fabricated by mechanical alloying. Materials Chemistry and Physics, Vol. 114 (1), p. 227-234. ISSN 0254-0584. Article.

M

Maglia, Filippo and Anselmi-Tamburini, Umberto and Deidda, Claudio and Delogu, Francesco and Cocco, Giorgio (2004) Role of mechanical activation in SHS synthesis of TiC. Journal of Materials Science, Vol. 39 (16-17), p. 5227-5230. eISSN 1573-4803. Article.

Maidich, Luca and Zuri, Giuseppina and Stoccoro, Sergio and Cinellu, Maria Agostina and Masia, Marco and Zucca, Antonio (2013) Mesoionic complexes of platinum(II) derived from “Rollover” cyclometalation: a delicate balance between Pt–C(sp3) and Pt–C(sp2) bond cleavage as a result of different reaction conditions. Organometallics, Vol. 32 (2), p. 438-448. eISSN 1520-6041. Article.

Malfatti, Luca and Falcaro, Paolo and Amenitsch, Heinz and Caramori, Stefano and Argazzi, Roberto and Bignozzi, Carlo Alberto and Enzo, Stefano and Maggini, Michele and Innocenzi, Plinio (2006) Mesostructured self-assembled titania films for photovoltaic applications. Microporous and Mesoporous Materials, Vol. 88 (1-3), p. 304-311. ISSN 1387-1811. Article.

Malfatti, Luca and Pinna, Alessandra and Enzo, Stefano and Falcaro, Paolo and Marmiroli, Benedetta and Innocenzi, Plinio (2015) Tuning the phase transition of ZnO thin films through lithography: an integrated bottom-up and top-down processing. Journal of Synchrotron Radiation, Vol. 22 (1), p. 165-171. ISSN 0909-0495. eISSN 1600-5775. Article.

Manai, Giuseppe and Delogu, Francesco and Rustici, Mauro (2002) Onset of chaotic dynamics in a ball mill: attractors merging and crisis induced intermittency. Chaos, Vol. 12 (3), p. 601-609. eISSN 1089-7682. Article.

Manai, Giuseppe and Delogu, Francesco and Schiffini, Liliana and Cocco, Giorgio (2004) Mechanically induced self-propagating combustions: experimental findings and numerical simulation results. Journal of Materials Science, Vol. 39 (16-17), p. 5319-5324. eISSN 1573-4803. Article.

Marchettini, Nadia and Budroni, Marcello Antonio and Rossi, Federico and Masia, Marco and Turco Liveri, Maria Liria and Rustici, Mauro (2010) Role of the reagents consumption in the chaotic dynamics of the Belousov–Zhabotinsky oscillator in closed unstirred reactors. Physical Chemistry Chemical Physics, Vol. 12 (36), p. 11062-11069. eISSN 1463-9084. Article.

Masia, Marco (2013) Estimating chloride polarizability in a water solution. The Journal of Physical Chemistry. A, Vol. 117 (15), p. 3221-3226. eISSN 1520-5215. Article.

Masia, Marco (2008) Ab initiobased polarizable force field parametrization. The Journal of Chemical Physics, Vol. 128 (18), p. 1-4. eISSN 1089-7690. Article.

Masia, Marco (2009) Transferability of polarizable models for ion-water electrostatic interaction. Journal of Physics: Conference Series, Vol. 177 (1), 012004. eISSN 1742-6596. Article.

Masia, Marco and Bastianoni, Simone and Rustici, Mauro (2001) Recurrence quantification analysis of spatio-temporal chaotic transient in a closed unstirred Belousov-Zhabotinsky reaction. Physical Chemistry Chemical Physics, Vol. 3 (24), p. 5516-5520. eISSN 1463-9084. Article.

Masia, Marco and Forbert, Harald and Marx, Dominik (2007) Connecting structure to infrared spectra of molecular and autodissociated HCl−water aggregates. The Journal of Physical Chemistry. A, Vol. 111 (49), p. 12181-12191. ISSN 1089-5639. Article.

Masia, Marco and Guàrdia, Elvira and Nicolini, Paolo (2014) The force matching approach to multiscale simulations: merits, shortcomings, and future perspectives. International journal of quantum chemistry, Vol. 114 (16), p. 1036-1040. ISSN 0020-7608. eISSN 1097-461X. Article.

Masia, Marco and Marchettini, Nadia and Zambrano, Vincenzo and Rustici, Mauro (2001) Effect of temperature in a closed unstirred Belousov-Zhabotinsky system. Chemical Physics Letters, Vol. 341 (3-4), p. 285-291. ISSN 0009-2614. Article.

Masia, Marco and Probst, Michael and Rey, Rossend (2004) Ethylene carbonate-Li+: a theoretical study of structural and vibrational properties in gas and liquid phases. The Journal of Physical Chemistry. B, Vol. 108 (6), p. 2016-2027. eISSN 1520-5207. Article.

Masia, Marco and Probst, Michael and Rey, Rossend (2005) On the performance of molecular polarization methods close to a point charge. Computer Physics Communications, Vol. 169 (1-3), p. 331-334. ISSN 0010-4655. Article.

Masia, Marco and Probst, Michael and Rey, Rossend (2004) On the performance of molecular polarization methods. I. Water and carbon tetrachloride close to a point charge. The Journal of Chemical Physics, Vol. 121 (15), p. 7362-7378. eISSN 1089-7690. Article.

Masia, Marco and Probst, Michael and Rey, Rossend (2005) On the performance of molecular polarization methods. II. Water and carbon tetrachloride close to a cation. The Journal of Chemical Physics, Vol. 123 (16), p. 1-13. eISSN 1089-7690. Article.

Masia, Marco and Probst, Michael and Rey, Rossend (2006) Polarization damping in halide-water dimers. Chemical Physics Letters, Vol. 420 (1-3), p. 267-270. ISSN 0009-2614. Article.

Masia, Marco and Rey, Rossend (2004) Computational study of γ-butyrolactone and Li+/γ-butyrolactone in gas and liquid phases. The Journal of Physical Chemistry. B, Vol. 108 (46), p. 17992-18002. eISSN 1520-5207. Article.

Masia, Marco and Rey, Rossend (2005) Diffusion coefficient of ionic solvation shell molecules. The Journal of Chemical Physics, Vol. 122 (9), p. 1-5. eISSN 1089-7690. Article.

Masia, Marco and Rey, Rossend (2003) Reaction rate theory approach to thermodynamic state dependence of hydration shell exchange for Li+(Aq). The Journal of Physical Chemistry. B, Vol. 107 (12), p. 2651-2659. eISSN 1520-5207. Article.

Masolo, Elisabetta and Meloni, Manuela and Garroni, Sebastiano and Mulas, Gabriele Raimondo Celestino and Enzo, Stefano and Baró, Maria Dolores and Rossinyol, Emma and Rzeszutek, Agnieszka and Herrmann-Geppert, Iris and Pilo, Maria Itria (2014) Mesoporous Titania powders: the role of precursors, ligand addition and calcination rate on their morphology, crystalline structure and photocatalytic activity. Nanomaterials, Vol. 4 (3), p. 583-598. ISSN 1758-1745. eISSN 2079-4991. Article.

Mazzone, Giorgio and Rosato, Vittorio and Pintore, Marco and Delogu, Francesco and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (1997) Molecular-dynamics calculations of thermodynamic properties of metastable alloys. Physical Review. B, Vol. 55 (2), p. 837-842. eISSN 1550-235X. Article.

Møller, Klaus Braagaard and Rey, Rossend and Masia, Marco and Hynes, James T. (2005) On the coupling between molecular diffusion and solvation shell exchange. The Journal of Chemical Physics, Vol. 122 (11), p. 1-12. eISSN 1089-7690. Article.

Milanese, Chiara and Garroni, Sebastiano and Girella, Alessandro and Mulas, Gabriele Raimondo Celestino and Berbenni, Vittorio and Bruni, Giovanna and Suriñach, Santiago and Baró, Maria Dolores and Marini, Amedeo (2011) Thermodynamic and Kinetic Investigations on Pure and Doped NaBH4−MgH2 System. The Journal of Physical Chemistry. C, Vol. 115 (7), p. 3151-3162. eISSN 1932-7455. Article.

Mulas, Gabriele Raimondo Celestino and Campesi, Renato and Garroni, Sebastiano and Delogu, Francesco and Milanese, Chiara (2011) Hydrogenation of carbon monoxide over nanostructured systems: a mechanochemical approach. Applied Surface Science, Vol. 257 (19), p. 8165-8170. eISSN 1873-5584. Article.

Mulas, Gabriele Raimondo Celestino and Campesi, Renato and Garroni, Sebastiano and Napolitano, Emilio and Milanese, Chiara and Dolci, Francesco and Pellicer, Eva and Baró, Maria Dolores and Marini, Amedeo (2012) Hydrogen storage in 2NaBH4 + MgH2 mixtures: destabilization by additives and nanoconfinement. Journal of Alloys and Compounds, Vol. 536 (Suppl. 1), S236-S240. eISSN 1873-4669. Article.

Mulas, Gabriele Raimondo Celestino and Delogu, Francesco and Cocco, Giorgio (2009) Effects of mechanical processing on the kinetics of H2 absorption in Mg2Ni alloys. Journal of Alloys and Compounds, Vol. 473 (1-2), p. 180-184. ISSN 0925-8388. Article.

Mulas, Gabriele Raimondo Celestino and Delogu, Francesco and Enzo, Stefano and Bonatto Minella, Christian (2009) Structural and mechanistic inferences in the mechanochemical synthesis of nanostructured Ni-Sn and Co- Sn alloys. Journal of Physics: Conference Series, Vol. 144 (1), 012025. eISSN 1742-6596. Article.

Mulas, Gabriele Raimondo Celestino and Schiffini, Liliana and Scudino, Sergio and Cocco, Giorgio (2008) Mechanochemical hydrogenation of ZrCuAlNi based powders: Part 1: structural reconstruction and chemical properties. Journal of Alloys and Compounds, Vol. 454 (1-2), p. 83-88. ISSN 0925-8388. Article.

Mulas, Gabriele Raimondo Celestino and Schiffini, Liliana and Scudino, Sergio and Cocco, Giorgio (2008) Mechanochemical hydrogenation of ZrCuAlNi based powders: Part 2: mechanical treatment intensity and kinetic behaviour. Journal of Alloys and Compounds, Vol. 455 (1-2), p. 106-112. ISSN 0925-8388. Article.

Mulas, Gabriele Raimondo Celestino and Schiffini, Liliana and Tanda, Giusy and Cocco, Giorgio (2004) Hydriding processes of Mg and Zr alloys by reactive milling. Journal of Materials Science, Vol. 39 (16-17), p. 5251-5254. eISSN 1573-4803. Article.

Mura, Pasquale and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino and Rosato, Vittorio and Vittori Antisari, Marco (1994) Simulation of growth of Ni-Zr interfacial amorphous regions under nonequilibrium conditions. Physical Review. B, Vol. 50 (5), p. 2850-2857. eISSN 1550-235X. Article.

N

Napolitano, Emilio (2011) Applications of the diffraction technique in solid state chemistry from "ab-initio" structure solution to final structure refinement: powder and single crystal. Doctoral Thesis.

Napolitano, Emilio and Mulas, Gabriele Raimondo Celestino and Enzo, Stefano and Delogu, Francesco (2010) Kinetics of mechanically induced anatase-to-rutile phase transformations under inelastic impact conditions. Acta Materialia, Vol. 58 (10), p. 3798-3804. ISSN 1359-6454. Article.

P

Pazzona, Federico Giovanni (2009) Cellular automata for the mesoscopic simulation of adsorption and diffusion in zeolites. Doctoral Thesis.

Pazzona, Federico Giovanni and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (2009) From thermodynamic cell models to partitioning cellular automata for diffusion in zeolites: I. Structure of the algorithm. The Journal of Chemical Physics, Vol. 131 (23), p. 234703/1-15. eISSN 1089-7690. Article.

Pazzona, Federico Giovanni and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (2009) From thermodynamic cell models to partitioning cellular automata for diffusion in zeolites: II. Static and dynamic properties. The Journal of Chemical Physics, Vol. 131 (23), p. 234704/1-11. eISSN 1089-7690. Article.

Pazzona, Federico Giovanni and Gabrieli, Andrea and Pintus, Alberto M. and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (2011) The Central cell model: a mesoscopic hopping model for the study of the displacement autocorrelation function. The Journal of Chemical Physics, Vol. 134 (18), p. 184109/1-14. eISSN 1089-7690. Article.

Peru, F. and Garroni, Sebastiano and Campesi, Renato and Milanese, Chiara and Marini, Amedeo and Pellicer, Eva and Baró, Maria Dolores and Mulas, Gabriele Raimondo Celestino (2013) Ammonia-free infiltration of NaBH4 into highly-ordered mesoporous silica and carbon matrices for hydrogen storage. Journal of alloys and compounds, Vol. 580 (Suppl. 1), S309-S312. ISSN 0925-8388. eISSN 1873-4669. Article.

Piga, Giampaolo and Brunetti, Antonio and Lasio, Barbara and Enzo, Stefano and Malgosa, Assumpció (2014) XRF investigation on skeletal remains from King Peter III of Aragon (1239–1285 A.D.) and Queen Blanche of Anjou (1280–1310 A.D.). Applied Physics A, Vol. 114 (3), p. 647-653. ISSN 0947-8396. eISSN 1432-0630. Article.

Piga, Giampaolo and Guirguis, Michele and Bartoloni, Piero and Malgosa, Assumpció and Enzo, Stefano (2010) A Funerary rite study of the Phoenician-Punic necropolis of Mount Sirai (Sardinia, Italy). International Journal of Osteoarchaeology, Vol. 20 (2), p. 144-157. eISSN 1099-1212. Article.

Piga, Giampaolo and Hernández-Gasch, Jordi and Malgosa, Assumpció and Enzo, Stefano (2007) La Coexistencia de la inhumación y la incineración en la Mallorca Protohistórica: los ritos funerarios en la necrópolis de S'Illot des Porros. Sardinia, Corsica et Baleares antiquae, Vol. 5 , p. 133-149. eISSN 1824-3568. Article.

Piga, Giampaolo and Malgosa, Assumpció and Mazzarello, Vittorio Lorenzo Giuseppe and Bandiera, Pasquale and Melis, Paolo and Enzo, Stefano (2008) Anthropological and physicochemical investigation of the burnt remains of Tomb IX in the 'Sa Figu' hypogeal necropolis: Early Bronze Age. International Journal of Osteoarchaeology, Vol. 18 (2), p. 167-177. eISSN 1099-1212. Article.

Piga, Giampaolo and Malgosa, Assumpció and Thompson, T. J. U. and Enzo, Stefano (2008) A New calibration of the XRD technique for the study of archaeological burned human remains. Journal of Archaeological Science, Vol. 35 (8), p. 2171-2178. ISSN 0305-4403. Article.

Piga, Giampaolo and Malgosa, Assumpció and Thompson, T. J. U. and Guirguis, Michele and Enzo, Stefano (2015) A Unique case of prone position in the primary cremation tomb 252 of Monte Sirai necropolis (Carbonia, Sardinia, Italy). International Journal of Osteoarchaeology, Vol. 25 (2), p. 146-159. eISSN 1099-1212. Article.

Piga, Giampaolo and Santos-Cubedo, Andrés and Brunetti, Antonio and Piccinini, Massimo and Malgosa, Assumpció and Napolitano, Emilio and Enzo, Stefano (2011) A Multi-technique approach by XRD, XRF, FT-IR to characterize the diagenesis of dinosaur bones from Spain. Palaeogeography, Palaeoclimatology, Palaeoecology, Vol. 310 (1-2), p. 92-107. ISSN 0031-0182. Article.

Piga, Giampaolo and Santos-Cubedo, Andrés and Moya Solà, Salvador and Brunetti, Antonio and Malgosa, Assumpció and Enzo, Stefano (2009) An X-ray Diffraction (XRD) and X-ray Fluorescence (XRF) investigation in human and animal fossil bones from Holocene to Middle Triassic. Journal of Archaeological Science, Vol. 36 (9), 1857-1868 . ISSN 0305-4403. Article.

Piga, Giampaolo and Solinas, Maria Giuliana and Thompson, T. J. U. and Brunetti, Antonio and Malgosa, Assumpció and Enzo, Stefano (2013) Is X-ray diffraction able to distinguish between animal and human bones? Journal of Archaeological Science, Vol. 40 (1), p. 778-785. ISSN 0305-4403. Article.

Pin, Sonia and Piccinelli, Fabio and Kumar, Kagola Upendra and Enzo, Stefano and Ghigna, Paolo and Cannas, Carla and Musinu, Anna Maria and Mariotto, Gino and Bettinelli, Marco and Speghini, Adolfo (2012) Structural investigation and luminescence of nanocrystalline lanthanide doped NaNbO3 and Na0.5K0.5NbO3. Journal of solid state chemistry, Vol. 196 , p. 1-10. eISSN 1095-726X. Article.

Pintore, Marco and Deiana, Salvatore Andrea and Demontis, Pierfranco and Manunza, Bruno Mario Luigi and Suffritti, Giuseppe Baldovino and Gessa, Carlo Emanuele (2001) Simulations of interlayer methanol in Ca- and Na-saturated montmorillonites using molecular dynamics. Clays and Clay Minerals, Vol. 49 (3), p. 255-262. eISSN 1552-8367. Article.

Pintus, Alberto M. and Gabrieli, Andrea and Pazzona, Federico Giovanni and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (2014) A Coarse-grained method based on the analysis of short molecular dynamics trajectories for the simulation of non-Markovian dynamics of molecules adsorbed in microporous materials. The Journal of Chemical Physics, Vol. 141 (7). eISSN 1089-7690. Article.

Pintus, Alberto M. and Gabrieli, Andrea and Pazzona, Federico Giovanni and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (2013) A Coarse-grained model for diffusion in zeolites based on clustering of short MD trajectories. In: La parola ai giovani: 12. [Convegno]: abstract book, 27 settembre 2013, Cagliari, Italia. [S.l.], Società Chimica Italiana. p. 12. Conference or Workshop Item.

Pintus, Alberto Maria (2014) Pros and cons of three approaches to the study of diffusion in zeolites: cellular automata, Networks and second-order Markov models. Doctoral Thesis.

Pireddu, Giovanni and Valentoni, Antonio and Bonatto Minella, Christian and Pistidda, Claudio and Milanese, Chiara and Enzo, Stefano and Mulas, Gabriele Raimondo Celestino and Garroni, Sebastiano (2015) Comparison of the thermochemical and mechanochemical transformations in the 2NaNH2–MgH2 system. International journal of hydrogen energy, Vol. 40 (4), p. 1829-1835. ISSN 0360-3199. eISSN 1879-3487. Article.

Pistidda, Claudio and Bergemann, Nils and Wurr, Johannes and Rzeszutek, Agnieszka and Møller, Kasper Trans and Hansen, Bjarne R. S. and Garroni, Sebastiano and Horstmann, Christian and Milanese, Chiara and Girella, Alessandro and Metz, Oliver and Taube, Klaus and Jensen, Torben Rene and Thomas, Diana A. and Liermann, H.P. and Klassen, Thomas and Dornheim, Martin (2014) Hydrogen storage systems from waste Mg alloys. Journal of Power Sources, Vol. 270 , p. 554-563. ISSN 0378-7753. Article.

Pistidda, Claudio and Karimi, Fahim and Garroni, Sebastiano and Rzeszutek, Agnieszka and Bonatto Minella, Christian and Milanese, Chiara and Le, T.T. and Rude, Line H. and Skibsted, Jørgen and Jensen, Torben R. and Horstmann, Christian and Gundlach, Carsten and Tolkiehn, Martin and Pranzas, Philipp Klaus and Schreyer, Andreas and Klassen, Thomas and Dornheim, Martin (2014) Effect of the partial replacement of CaH2 with CaF2 in the mixed system CaH2 + MgB2. The Journal of Physical Chemistry. C, Vol. 118 (49), p. 28409-28417. ISSN 1932-7447. eISSN 1932-7455. Article.

Pistidda, Claudio and Santoru, Angela and Garroni, Sebastiano and Bergemann, Nils and Rzeszutek, Agnieszka and Horstmann, Christian and Thomas, D. and Klassen, Thomas and Dornheim, Martin (2015) First direct study of the ammonolysis reaction in the most common alkaline and alkaline earth metal hydrides by in situs SR-PXD. The Journal of Physical Chemistry. C, Vol. 119 (2), p. 934-943. ISSN 1932-7447. eISSN 1932-7455. Article.

Pulselli, Riccardo Maria and Pulselli, Federico Maria and Rustici, Mauro (2008) Emergy accounting of the province of Siena: towards a thermodynamic geography for regional studies. Journal of Environmental Management, Vol. 86 (2), p. 342-353. ISSN 0301-4797. Article.

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Rahman, M. W. and Castellero, Alberto and Enzo, Stefano and Livraghi, Stefano and Giamello, Elio and Baricco, Marcello (2011) Effect of Mg–Nb oxides addition on hydrogen sorption in MgH2. Journal of Alloys and Compounds, Vol. 509 (Supplement 1), S438-S443. ISSN 0925-8388. Article.

Ribas-Arino, Jordi and Carvajal, Maria Angels and Chaumont, Alain and Masia, Marco (2012) Unraveling the role of water in the stereoselective step of aqueous proline-catalyzed aldol reactions. Chemistry: a European Journal, Vol. 18 (49), p. 15868-15874. ISSN 0947-6539. eISSN 1521-3765. Article.

Ricci, Pier Carlo and Carbonaro, Carlo Maria and Stagi, Luigi and Salis, Marcello and Casu, Alberto and Enzo, Stefano and Delogu, Francesco (2013) Anatase-to-rutile phase transition in TiO2 nanoparticles irradiated by visible light. The Journal of Physical Chemistry. C, Vol. 117 (15), p. 7850-1857. eISSN 1932-7455. Article.

Rossi, Federico and Budroni, Marcello Antonio and Marchettini, Nadia and Cutietta, Luisa and Rustici, Mauro and Turco Liveri, Maria Liria (2009) Chaotic dynamics in an unstirred ferroin catalyzed Belousov–Zhabotinsky reaction. Chemical Physics Letters, Vol. 480 (4-6), p. 322-326. ISSN 0009-2614. Article.

Rossi, Federico and Ristori, Sandra and Rustici, Mauro and Marchettini, Nadia and Tiezzi, Enzo (2008) Dynamics of pattern formation in biomimetic systems. Journal of Theoretical Biology, Vol. 255 (4), p. 404-412. ISSN 0022-5193. Article.

Rossi, Federico and Rustici, Mauro and Rossi, Claudio and Tiezzi, Enzo (2007) Isotopic effect on the kinetics of the Belousov-Zhabotinsky reaction. International Journal of Molecular Sciences, Vol. 8 (9), p. 943-949. ISSN 1422-0067. Article.

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Sala, Jonàs and Guàrdia, Elvira and Martí, Jordi and Spangberg, Daniel and Masia, Marco (2012) Fitting properties from density functional theory based molecular dynamics simulations to parameterize a rigid water force field. The Journal of Chemical Physics, Vol. 136 (5). eISSN 1089-7690. Article.

Sala, Jonàs and Guàrdia, Elvira and Masia, Marco (2011) Improving the force matching algorithm: application to a simple point charge flexible model of water. Computer Physics Communications, Vol. 182 (9), p. 1954-1957. eISSN 1879-2944. Article.

Sala, Jonàs and Guàrdia, Elvira and Masia, Marco (2010) The Polarizable point dipoles method with electrostatic damping: implementation on a model system. The Journal of Chemical Physics, Vol. 133 (23), p. 234101. eISSN 1089-7690. Article.

Saladino, Maria Luisa and Caponetti, Eugenio and Chillura Martino, Delia and Enzo, Stefano and Ibba, Giulio (2008) Effect of the dopant selection (Er, Eu, Nd or Ce) and its quantity on the formation of yttrium aluminum garnet nanopowders. Optical Materials, Vol. 31 (2), p. 261-267. ISSN 0925-3467. Article.

Saladino, Maria Luisa and Caponetti, Eugenio and Enzo, Stefano (2007) Effects of thermal treatment on the structure of Eu:YAG nanopowder. Solid State Phenomena, Vol. 128 , p. 107-114. ISSN 1662-9779. Article.

Sale, Maddalena and Pistidda, Claudio and Taras, Alessandro and Napolitano, Emilio and Milanese, Chiara and Karimi, Fahim and Dornheim, Martin and Garroni, Sebastiano and Enzo, Stefano and Mulas, Gabriele Raimondo Celestino (2013) In situsynchrotron radiation powder X-ray diffraction study of the 2LiNH2 + LiH + KBH4 system. Journal of alloys and compounds, Vol. 580 (Supplement 1), S278-S281. ISSN 0925-8388. eISSN 1873-4669. Article.

Shiga, Motoyuki and Masia, Marco (2014) Quasi-boundary based on exchange symmetry theory for multilevel simulations. Molecular Simulation (in press). ISSN 0892-7022. eISSN 1029-0435. Article.

Soru, Sabrina and Taras, Alessandro and Pistidda, Claudio and Milanese, Chiara and Bonatto Minella, Christian and Masolo, Elisabetta and Nolis, Pau and Baró, Maria Dolores and Marini, Amedeo and Tolkiehn, Martin and Dornheim, Martin and Enzo, Stefano and Mulas, Gabriele Raimondo Celestino and Garroni, Sebastiano (2014) Structural evolution upon decomposition of the LiAlH4 + LiBH4 system. Journal of Alloys and Compounds, Vol. 615 (Supplement 1), p. S693-S697. ISSN 0925-8388. Article.

Spångberg, Daniel and Guàrdia, Elvira and Masia, Marco (2012) Aqueous halide potentials from force matching of Car–Parrinello data. Computational and Theoretical Chemistry, Vol. 982 , p. 58-65. eISSN 2210-2728. Article.

Suffritti, Giuseppe Baldovino and Demontis, Pierfranco (1994) Molecular dynamics study of zeolites: the role of disorder. Phase Transitions, Vol. 52 (2 e 3), p. 191-211. eISSN 1029-0338. Article.

Suffritti, Giuseppe Baldovino and Demontis, Pierfranco and Ciccotti, Giovanni (2003) Comment on “Does lattice vibration drive diffusion in zeolites?” [J. Chem. Phys. 114, 3776 (2001)]. The Journal of Chemical Physics, Vol. 118 (7), p. 3439-3440. eISSN 1089-7690. Article.

Suffritti, Giuseppe Baldovino and Demontis, Pierfranco and Gulín-González, Jorge and Masia, Marco (2012) Computer simulations of dynamic crossover phenomena in nanoconfined water. Journal of Physics: Condensed Matter, Vol. 24 (6). eISSN 1361-648X. Article.

Suffritti, Giuseppe Baldovino and Demontis, Pierfranco and Gulín-González, Jorge and Masia, Marco (2014) Distributions of single-molecule properties as tools for the study of dynamical heterogeneities in nanoconfined water. Journal of Physics: Condensed Matter, Vol. 26 (15). eISSN 1361-648X. Article.

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Torre, Francesco and Valentoni, Antonio and Milanese, Chiara and Pistidda, Claudio and Marini, Amedeo and Dornheim, Martin and Enzo, Stefano and Mulas, Gabriele Raimondo Celestino and Garroni, Sebastiano (2015) Kinetic improvement on the CaH2-catalyzed Mg(NH2)2 + 2LiH system. Journal of alloys and compounds , in press. ISSN 0925-8388. eISSN 1873-4669. Article.

Turco Liveri, Maria Liria and Lombardo, Renato and Masia, Marco and Calvaruso, Giuseppe and Rustici, Mauro (2003) Role of the reactor geometry in the onset of transient chaos in an unstirred Belousov-Zhabotinsky system. The Journal of Physical Chemistry. A, Vol. 107 (24), p. 4834-4837. ISSN 1089-5639. Article.

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Valentoni, Antonio and Garroni, Sebastiano and Pistidda, Claudio and Masolo, Elisabetta and Napolitano, Emilio and Moretto, Pietro and Dornheim, Martin and Mulas, Gabriele Raimondo Celestino and Enzo, Stefano (2014) New insights into the thermal desorption of the 2LiNH2 þ KBH4 þ LiH mixture. International journal of hydrogen energy, Vol. 39 (30), p. 17075-17082. ISSN 0360-3199. eISSN 1879-3487. Article.

Varanasi, Srinivasa R. and Kumar, Parveen and Masia, Marco and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino and Yashonath, Subramanian (2011) A Molecular dynamics study and molecular level explanation of pressure dependence of ionic conductivity of potassium chloride in water. Physical Chemistry Chemical Physics, Vol. 13 (23), p. 10877-10884. eISSN 1463-9084. Article.

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Wachtler, Mario and Schiffini, Liliana and Amadei, Ilaria and Serra Moreno, Judith and Scrosati, Bruno and Cocco, Giorgio (2004) Evaluation of alloys synthesized by mechanical alloying as potential anode materials for lithium-ion batteries. Journal of Metastable and Nanocrystalline Materials, Vol. 20-21 , p. 263-268. ISSN 1422-6375. Article.

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Zheng, Bin and Sant, Marco and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (2012) Force field for molecular dynamics computations in flexible ZIF-8 framework. The Journal of Physical Chemistry. C, Vol. 116 (1), p. 933-938. eISSN 1932-7455. Article.