-
1
-
-
33748616559
-
GULP: A computer program for the symmetry-adapted simulation of solids
-
Gale, J.: GULP: A computer program for the symmetry-adapted simulation of solids. J. Chem. Soc., Faraday Trans. 1 (1997) 629-637.
-
(1997)
J. Chem. Soc., Faraday Trans.
, vol.1
, pp. 629-637
-
-
Gale, J.1
-
2
-
-
8744274081
-
Empirical potential derivation for ionic materials
-
Gale, J.: Empirical potential derivation for ionic materials. Phil. Mag. B73 (1996) 3-19.
-
(1996)
Phil. Mag.
, vol.B73
, pp. 3-19
-
-
Gale, J.1
-
3
-
-
0242341371
-
The general utility lattice program
-
Gale, J.; Rohl, A.: The general utility lattice program. Mol. Simul. 29 (2003) 291-341.
-
(2003)
Mol. Simul.
, vol.29
, pp. 291-341
-
-
Gale, J.1
Rohl, A.2
-
4
-
-
0033562076
-
The prediction of inorganic crystal structures using a genetic algorithm and energy minimisation
-
Woodley, S.; Battle, P.; Gale, J.; Catlow, C: The prediction of inorganic crystal structures using a genetic algorithm and energy minimisation. Phys. Chem. Chem. Phys. 1 (1999) 2535-2542.
-
(1999)
Phys. Chem. Chem. Phys.
, vol.1
, pp. 2535-2542
-
-
Woodley, S.1
Battle, P.2
Gale, J.3
Catlow, C.4
-
5
-
-
84977266737
-
Die Berechnung optischer und elektrostatischer Gitterpotentiale
-
Ewald, P.: Die Berechnung optischer und elektrostatischer Gitterpotentiale. Ann. Phys. 64 (1921) 253-287.
-
(1921)
Ann. Phys.
, vol.64
, pp. 253-287
-
-
Ewald, P.1
-
6
-
-
0000342845
-
The electrostatic potential in the surface region of an ionic crystal
-
Parry, D.: The electrostatic potential in the surface region of an ionic crystal. Surf. Sci. 49 (1975) 433-440.
-
(1975)
Surf. Sci.
, vol.49
, pp. 433-440
-
-
Parry, D.1
-
7
-
-
85045804296
-
Errata: The electrostatic potential in the surface region of an ionic crystal
-
Parry, D.: Errata: The electrostatic potential in the surface region of an ionic crystal. Surf. Sci. 54 (1976) 195-195.
-
(1976)
Surf. Sci.
, vol.54
, pp. 195-195
-
-
Parry, D.1
-
8
-
-
34548433670
-
Theory of the dielectric constants of alkali halide crystals
-
Dick, B.; Overhauser, A.: Theory of the dielectric constants of alkali halide crystals. Phys. Rev. 112 (1958) 90-103.
-
(1958)
Phys. Rev.
, vol.112
, pp. 90-103
-
-
Dick, B.1
Overhauser, A.2
-
9
-
-
0000754031
-
A new model for lattice dynamics (breathing shell model)
-
Schroeder, U.: A new model for lattice dynamics (breathing shell model). Solid State Commun. 4 (1966) 347-349.
-
(1966)
Solid State Commun.
, vol.4
, pp. 347-349
-
-
Schroeder, U.1
-
10
-
-
0001153207
-
Computational studies of aluminium phosphate polymorphs
-
Henson, N.; Cheetham, A.; Gale, J.: Computational studies of aluminium phosphate polymorphs. Chem. Mater. 8 (1996) 664-670.
-
(1996)
Chem. Mater.
, vol.8
, pp. 664-670
-
-
Henson, N.1
Cheetham, A.2
Gale, J.3
-
11
-
-
0000115825
-
Theoretical calculations on silica frameworks and their correlation with experiment
-
Henson, N.; Cheetham, A.; Gale, J.: Theoretical calculations on silica frameworks and their correlation with experiment. Chem. Mater. 6 (1994) 1647-1650.
-
(1994)
Chem. Mater.
, vol.6
, pp. 1647-1650
-
-
Henson, N.1
Cheetham, A.2
Gale, J.3
-
12
-
-
37049083076
-
Computer simulation of the monoclinic distortion in silicalite
-
Bell, R.; Jackson, R.; Catlow, C.: Computer simulation of the monoclinic distortion in silicalite. JCS Chem. Comm. (1990) 782-783.
-
(1990)
JCS Chem. Comm.
, pp. 782-783
-
-
Bell, R.1
Jackson, R.2
Catlow, C.3
-
13
-
-
0001318789
-
Analytical free energy minimization of silica polymorphs
-
Gale, J.: Analytical free energy minimization of silica polymorphs. J. Phys. Chem. B102 (1998) 5423-5431.
-
(1998)
J. Phys. Chem.
, vol.B102
, pp. 5423-5431
-
-
Gale, J.1
-
14
-
-
0036977363
-
A free energy minimization study of the monoclinic-orthorhombic transition in mfi zeolite
-
Grau-Crespo, R.; Acuay, E.; Ruiz-Salvador, A.: A free energy minimization study of the monoclinic-orthorhombic transition in mfi zeolite. JCS Chem. Commun. (2002) 2544-2545.
-
(2002)
JCS Chem. Commun.
, pp. 2544-2545
-
-
Grau-Crespo, R.1
Acuay, E.2
Ruiz-Salvador, A.3
-
15
-
-
0038205945
-
Evidence from surface phonons for the (2 × 1) reconstruction of the (10-14) surface of calcite from computer simulation
-
Rohl, A.; Wright, K.; Gale, J.: Evidence from surface phonons for the (2 × 1) reconstruction of the (10-14) surface of calcite from computer simulation. Am. Miner. 88 (2003) 921-925.
-
(2003)
Am. Miner.
, vol.88
, pp. 921-925
-
-
Rohl, A.1
Wright, K.2
Gale, J.3
-
16
-
-
0033379250
-
Toward a conceptual model of the calcite surface: Hydration, hydrolysis, and surface potential
-
Stipp, S.: Toward a conceptual model of the calcite surface: Hydration, hydrolysis, and surface potential. Geochimica Cosmochimica Acta 63 (1999) 3121-3131.
-
(1999)
Geochimica Cosmochimica Acta
, vol.63
, pp. 3121-3131
-
-
Stipp, S.1
-
17
-
-
0000726819
-
New empirical-model for the structural-properties of silicon
-
Tersoff, J.: New empirical-model for the structural-properties of silicon. Phys. Rev. Lett. 56 (1986) 632-635.
-
(1986)
Phys. Rev. Lett.
, vol.56
, pp. 632-635
-
-
Tersoff, J.1
-
18
-
-
0037017208
-
A second-generation reactive empirical bond order (rebo) potential energy expression for hydrocarbons
-
Brenner, D.; Shenderova, O.; Harrison, J.; Stuart, S.; Ni, B.; Sinnott, S.: A second-generation reactive empirical bond order (rebo) potential energy expression for hydrocarbons. J. Phys.: Condens. Matter 14 (2002) 783-802.
-
(2002)
J. Phys.: Condens. Matter
, vol.14
, pp. 783-802
-
-
Brenner, D.1
Shenderova, O.2
Harrison, J.3
Stuart, S.4
Ni, B.5
Sinnott, S.6
-
19
-
-
0035954981
-
Development of a new interatomic potential for the modeling of ligand field effects
-
Woodley, S.; Battle, P.; Catlow, C.; Gale, J.: Development of a new interatomic potential for the modeling of ligand field effects. J. Phys. Chem. B105 (2001) 6824-6830.
-
(2001)
J. Phys. Chem.
, vol.B105
, pp. 6824-6830
-
-
Woodley, S.1
Battle, P.2
Catlow, C.3
Gale, J.4
-
20
-
-
0001100422
-
Semi-empirical methods as a tool in solid state chemistry
-
Gale, J.: Semi-empirical methods as a tool in solid state chemistry. Faraday Discuss. 106 (1997) 219-232.
-
(1997)
Faraday Discuss.
, vol.106
, pp. 219-232
-
-
Gale, J.1
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