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Philosophical Magazine B Volume 65, 1992 - Issue 3
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Original Articles

Charge-transfer molecular dynamics

Ali Alavi Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, England; FOM Instituut voor Atoom-en Molecuulfysica, Kruislaan 407, 1098 SJ, Amsterdam, The Netherlands
,
Luis J. Alvarez Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, England; Direccion General de Servicios de Computo Academico, Circuito Exterior, Ciudad Universitaria, DF 04510, Mexico
,
Stephen R. Elliott Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, England
&
Ian R. McDonald Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, England
Pages 489-500 | Received 10 Jul 1991, Accepted 27 Sep 1991, Published online: 20 Nov 2006

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Karsten Albe, J. Nord & K. Nordlund. (2009) Dynamic charge-transfer bond-order potential for gallium nitride. Philosophical Magazine 89:34-36, pages 3477-3497.
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Luis Guillermo Cota, Gerardo Vega, Rodrigo Correa & Luis Javier Alvarez. (1998) Determination of Structural Features in Simulated Amorphous Materials by Straightforward Methods. Molecular Simulation 20:5, pages 315-330.
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Krishna Muralidharan, Chao Cao, Ying-Xia Wan, Keith Runge & Hai-Ping Cheng. (2007) Environment dependent dynamic charge potential for silica: Application to nanoscale silica structures. Chemical Physics Letters 437:1-3, pages 92-98.
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Krishna Muralidharan, J.H. Simmons, P.A. Deymier & K. Runge. (2005) Molecular dynamics studies of brittle fracture in vitreous silica: Review and recent progress. Journal of Non-Crystalline Solids 351:18, pages 1532-1542.
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Steven M. Valone & Susan R. Atlas. (2004) An empirical charge transfer potential with correct dissociation limits. The Journal of Chemical Physics 120:16, pages 7262-7273.
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Geyser Fern?ndez Cat?Germ?n Rojas Lorenzo, Jos? Antonio Odriozola & Luis Javier Alvarez. (2002) Charge-transfer molecular dynamics of aluminium nitride. Chemical Physics Letters 356:1-2, pages 127-132.
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Evangelina Mart??nez Morales, Jos? J Fripiat & Luis Javier Alvarez. (2001) Identification of tetrahedral sites and 29Si NMR lines of silicalite from molecular dynamics. Chemical Physics Letters 349:3-4, pages 286-290.
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Yves Limoge. (2001) Numerical simulations studies of glasses. Comptes Rendus de l'Académie des Sciences - Series IV - Physics-Astrophysics 2:2, pages 263-283.
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Yi Mao, Jürgen Woenckhaus, Jiri Kolafa, Mark A. Ratner & Martin F. Jarrold. (1999) Thermal Unfolding of Unsolvated Cytochrome c :  Experiment and Molecular Dynamics Simulations . Journal of the American Chemical Society 121:12, pages 2712-2721.
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K. Kakimoto, Shin Kikuchi & Hiroyuki Ozoe. (1999) Molecular dynamics simulation of oxygen in silicon melt. Journal of Crystal Growth 198-199, pages 114-119.
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J. Zhao, P.H. Gaskell, M.M. Cluckie & A.K. Soper. (1998) A neutron diffraction, isotopic substitution study of the structure of Li2O·2SiO2 glass. Journal of Non-Crystalline Solids 232-234, pages 721-727.
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Pierfranco Demontis & Giuseppe B. Suffritti. (1997) Structure and Dynamics of Zeolites Investigated by Molecular Dynamics. Chemical Reviews 97:8, pages 2845-2878.
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S. N. Taraskin & S. R. Elliott. (1997) Nature of vibrational excitations in vitreous silica. Physical Review B 56:14, pages 8605-8622.
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Aiichiro Nakano. (1997) Parallel multilevel preconditioned conjugate-gradient approach to variable-charge molecular dynamics. Computer Physics Communications 104:1-3, pages 59-69.
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J.M Delaye, V Louis-Achille & D Ghaleb. (1997) Modeling oxide glasses with Born–Mayer–Huggins potentials: Effect of composition on structural changes. Journal of Non-Crystalline Solids 210:2-3, pages 232-242.
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Luis Javier Alvarez, Pedro Bosch Giral, Claudio Zicovich Wilson & Jorge E. S?nchez-S?nchez. 1997. Progress in Zeolite and Microporous Materials, Preceedings of the 11th International Zeolite Conference. Progress in Zeolite and Microporous Materials, Preceedings of the 11th International Zeolite Conference 2275 2282 .
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J.-M. Delaye & D. Ghaleb. (1996) Molecular dynamics simulation of SiO2 + B2O3 + Na2O + ZrO2 glass. Journal of Non-Crystalline Solids 195:3, pages 239-248.
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J.M. Delaye & D. Ghaleb. (1996) Molecular dynamics simulation of a nuclear waste glass matrix. Materials Science and Engineering: B 37:1-3, pages 232-236.
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J.M. Délaye & D. Ghaleb. 1996. C,H,N and O in Si and Characterization and Simulation of Materials and Processes. C,H,N and O in Si and Characterization and Simulation of Materials and Processes 232 236 .
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Z. Jiang & R.A. Brown. (1994) Modelling oxygen defects in silicon crystals using an empirical interatomic potential. Chemical Engineering Science 49:17, pages 2991-3000.
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Aiichiro Nakano, Lingsong Bi, Rajiv K. Kalia & Priya Vashishta. (1994) Molecular-dynamics study of the structural correlation of porous silica with use of a parallel computer. Physical Review B 49:14, pages 9441-9452.
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Wei Jin, Priya Vashishta, Rajiv K. Kalia & José P. Rino. (1993) Dynamic structure factor and vibrational properties of glass . Physical Review B 48:13, pages 9359-9368.
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Aiichiro Nakano, Lingsong Bi, Rajiv K. Kalia & Priya Vashishta. (1993) Structural correlations in porous silica: Molecular dynamics simulation on a parallel computer. Physical Review Letters 71:1, pages 85-88.
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S. R. Elliott. (1992) Network-modifying ions in glass. Nature 357:6380, pages 650-650.
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