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Original Articles

Computer modelling of silicates

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Pages 227-250 | Published online: 11 Aug 2008

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J.D. Gale. (1996) Empirical potential derivation for ionic materials. Philosophical Magazine B 73:1, pages 3-19.
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John King & William Jones. (1992) The Solid State Chemistry and Polymorphism of Aquomagnesium Hydrogen Phthalates. Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals 211:1, pages 257-269.
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A.N. Cormack. (1989) Atomistic Simulation of New Materials: Pitfalls and Promises. Molecular Simulation 4:1-3, pages 165-173.
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C.R. A. Catlow, P.A. Cox, R.A. Jackson, S.C. Parker, G.D. Price, S.M. Tomlinson & R. Vetrivel. (1989) Industrial Applications of Simulation Studies in Solid State Chemistry. Molecular Simulation 3:1-3, pages 49-69.
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Articles from other publishers (42)

Mark Wilson. (2016) Structure and dynamics in network-forming materials. Journal of Physics: Condensed Matter 28:50, pages 503001.
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Marta E. Martínez-Armero, Manuel Moliner, German Sastre, Fernando Rey, Cristina Martínez & Avelino Corma. (2016) ITQ-39 zeolite, an efficient catalyst for the conversion of low value naphtha fractions into diesel fuel: The role of pore size on molecular diffusion and reactivity. Journal of Catalysis 333, pages 127-138.
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Mark Wilson. 2015. Molecular Dynamics Simulations of Disordered Materials. Molecular Dynamics Simulations of Disordered Materials 215 254 .
Guido Ori, Carlo Massobrio, Assil Bouzid & B. Coasne. 2015. Molecular Dynamics Simulations of Disordered Materials. Molecular Dynamics Simulations of Disordered Materials 345 365 .
Raquel Martínez-Franco, Junliang Sun, German Sastre, Yifeng Yun, Xiaodong Zou, Manuel Moliner & Avelino Corma. (2014) Supra-molecular assembly of aromatic proton sponges to direct the crystallization of extra-large-pore zeotypes. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 470:2166, pages 20140107.
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D. Machon, F. Meersman, M.C. Wilding, M. Wilson & P.F. McMillan. (2014) Pressure-induced amorphization and polyamorphism: Inorganic and biochemical systems. Progress in Materials Science 61, pages 216-282.
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Albert Rimola, Dominique Costa, Mariona Sodupe, Jean-François Lambert & Piero Ugliengo. (2013) Silica Surface Features and Their Role in the Adsorption of Biomolecules: Computational Modeling and Experiments. Chemical Reviews 113:6, pages 4216-4313.
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Tom Willhammar, Junliang Sun, Wei Wan, Peter Oleynikov, Daliang Zhang, Xiaodong Zou, Manuel Moliner, Jorge Gonzalez, Cristina Martínez, Fernando Rey & Avelino Corma. (2012) Structure and catalytic properties of the most complex intergrown zeolite ITQ-39 determined by electron crystallography. Nature Chemistry 4:3, pages 188-194.
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Manuel Moliner, Pedro Serna, Ángel Cantín, Germán Sastre, María J. Díaz-Cabañas & Avelino Corma. (2008) Synthesis of the Ti−Silicate Form of BEC Polymorph of β-Zeolite Assisted by Molecular Modeling. The Journal of Physical Chemistry C 112:49, pages 19547-19554.
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Evgueni N. Gribov, German Sastre & Avelino Corma. (2005) Influence of Pore Dimension and Sorption Configuration on the Heat of Sorption of Hexane on Monodimensional Siliceous Zeolites. The Journal of Physical Chemistry B 109:50, pages 23794-23803.
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Amitesh Maiti. 2005. Molecular Modeling Techniques In Material Sciences. Molecular Modeling Techniques In Material Sciences 261 308 .
Sudin Bhattacharya & John Kieffer. (2005) Fractal dimensions of silica gels generated using reactive molecular dynamics simulations. The Journal of Chemical Physics 122:9, pages 094715.
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German Sastre, Angel Cantin, Maria Jose Diaz-Cabañas & Avelino Corma. (2005) Searching Organic Structure Directing Agents for the Synthesis of Specific Zeolitic Structures:  An Experimentally Tested Computational Study. Chemistry of Materials 17:3, pages 545-552.
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Cantín A.A. Corma, M.J. Díaz-Cabañas, F. Rey & G. Sastre. 2004. Recent Advances in the Science and Technology of Zeolites and Related Materials, Proceedings of the 14th International Zeolite Conference. Recent Advances in the Science and Technology of Zeolites and Related Materials, Proceedings of the 14th International Zeolite Conference 481 488 .
Liping Huang & John Kieffer. (2003) Molecular dynamics study of cristobalite silica using a charge transfer three-body potential: Phase transformation and structural disorder. The Journal of Chemical Physics 118:3, pages 1487-1498.
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J. D. Kubicki, W.F. Bleam, J.R. Rustad, D. A. Dixon, N.T. Skipper, R.T. Cygan & E. TippingRandall T. Cygan. 2003. Molecular Modeling of Clays and Mineral Surfaces. Molecular Modeling of Clays and Mineral Surfaces 143 194 .
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J. Christian Schön & Martin Jansen. (2006) Auf dem Weg zur Syntheseplanung in der Festkörperchemie: Vorhersage existenzfähiger Strukturkandidaten mit Verfahren zur globalen Strukturoptimierung. Angewandte Chemie 108:12, pages 1358-1377.
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William F. Bleam. (2010) Atomic theories of phyllosilicates: Quantum chemistry, statistical mechanics, electrostatic theory, and crystal chemistry. Reviews of Geophysics 31:1, pages 51-73.
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