Classical Computer Simulations

[1]  C. Angell,et al.  Molecular dynamics studies of the vitreous state: Simple ionic systems and silica , 1976 .

[2]  Jae-Gwan Park,et al.  Structural Chemistry of Alkaline Earth Hexa-Aluminates , 1994 .

[3]  Jae-Gwan Park,et al.  Potential models for multicomponent oxides: Hexa-aluminates , 1996 .

[4]  N. Metropolis,et al.  Equation of State Calculations by Fast Computing Machines , 1953, Resonance.

[5]  C. Catlow,et al.  Structure prediction of transition‐metal oxides using energy‐minimization techniques , 1984 .

[6]  C. Catlow,et al.  Interionic potentials for alkali halides , 1977 .

[7]  C. Catlow,et al.  New trends in materials chemistry , 1997 .

[8]  P. P. Ewald Die Berechnung optischer und elektrostatischer Gitterpotentiale , 1921 .

[9]  M. Born,et al.  Dynamical Theory of Crystal Lattices , 1954 .

[10]  Kramer,et al.  Force fields for silicas and aluminophosphates based on ab initio calculations. , 1990, Physical review letters.

[11]  C. D. Gelatt,et al.  Optimization by Simulated Annealing , 1983, Science.

[12]  Jae-Gwan Park,et al.  Crystal/Defect Structures and Phase Stability in Ba Hexaaluminates , 1996 .

[13]  C. R. A. Catlow,et al.  Computer simulation of solids , 1982 .

[14]  Kurt Binder,et al.  Monte Carlo Simulation in Statistical Physics , 1992, Graduate Texts in Physics.

[15]  C. R. A. Catlow,et al.  Computer modelling in inorganic crystallography , 1997 .

[16]  A. W. Overhauser,et al.  Theory of the Dielectric Constants of Alkali Halide Crystals , 1958 .

[17]  M. Payne,et al.  Ab initio total energy studies of minerals using density functional theory and the local density approximation , 1995, Mineralogical Magazine.

[18]  R. James,et al.  Defect energetics inα-Al2O3and rutile TiO2 , 1982 .

[19]  R. Mcgreevy,et al.  RMC: MODELING DISORDERED STRUCTURES , 1992 .

[20]  Mark R. Wilson,et al.  ‘Covalent’ effects in ‘ionic’ systems , 1996 .

[21]  Dewi W. Lewis,et al.  De novo design of structure-directing agents for the synthesis of microporous solids , 1996, Nature.

[22]  J. C. Schön,et al.  First Step Towards Planning of Syntheses in Solid‐State Chemistry: Determination of Promising Structure Candidates by Global Optimization , 1996 .

[23]  A. Stoneham,et al.  Ionicity in solids , 1983 .

[24]  R E Schofield,et al.  French and british studies. , 1978, Science.

[25]  Catlow,et al.  Defects and mass transport in rutile-structured fluorides. II. Computer simulation. , 1989, Physical review. B, Condensed matter.

[26]  Aoki,et al.  First-principles interatomic potential of silica applied to molecular dynamics. , 1988, Physical review letters.

[27]  Janet E. Jones,et al.  On the Calculation of Certain Crystal Potential Constants, and on the Cubic Crystal of Least Potential Energy , 1925 .

[28]  J. Banavar,et al.  Computer Simulation of Liquids , 1988 .