-
2
-
-
36549100412
-
A simple measure of electron localization in atomic and molecular systems
-
Becke AD, Edgecombe KE (1990) A simple measure of electron localization in atomic and molecular systems. J Chem Phys 92:5397-5403
-
(1990)
J Chem Phys
, vol.92
, pp. 5397-5403
-
-
Becke, A.D.1
Edgecombe, K.E.2
-
3
-
-
0026442984
-
Water in earth's mantle: The role of nominally anhydrous minerals
-
Bell DR, Rossman GR (1992) Water in earth's mantle: The role of nominally anhydrous minerals. Science 255:1391-1397
-
(1992)
Science
, vol.255
, pp. 1391-1397
-
-
Bell, D.R.1
Rossman, G.R.2
-
4
-
-
0001416322
-
Electron localization in molecules and solids: The meaning of ELF
-
Burdett JK, McCormick TA (1998) Electron localization in molecules and solids: The meaning of ELF. J Phys Chem A 102:6366-6372
-
(1998)
J Phys Chem A
, vol.102
, pp. 6366-6372
-
-
Burdett, J.K.1
McCormick, T.A.2
-
5
-
-
0001165443
-
An electron localization function study of the lone pair
-
Chesnut DB (2000) An electron localization function study of the lone pair. J Phys Chem A 104:11644-11650
-
(2000)
J Phys Chem A
, vol.104
, pp. 11644-11650
-
-
Chesnut, D.B.1
-
7
-
-
33947293781
-
The valence-shell electron pair model of molecular geometry
-
Gillespie RJ (1970) The valence-shell electron pair model of molecular geometry. J Chem Educ 47:18-23
-
(1970)
J Chem Educ
, vol.47
, pp. 18-23
-
-
Gillespie, R.J.1
-
8
-
-
0042130332
-
The electron localization function: A tool for locating favorable proton docking sites in the silica polymorphs
-
Gibbs GV, Cox DF, Boisen MB, Downs RT, Ross NL (2003) The electron localization function: A tool for locating favorable proton docking sites in the silica polymorphs. Phys Chem Min 30:305-316
-
(2003)
Phys Chem Min
, vol.30
, pp. 305-316
-
-
Gibbs, G.V.1
Cox, D.F.2
Boisen, M.B.3
Downs, R.T.4
Ross, N.L.5
-
9
-
-
21644448719
-
A mapping of the electron localization function for earth materials
-
Gibbs GV, Cox DF, Ross NL, Crawford TD, Burt JB, Rosso KM (2005) A mapping of the electron localization function for earth materials. Phys Chem Min 32:208-221
-
(2005)
Phys Chem Min
, vol.32
, pp. 208-221
-
-
Gibbs, G.V.1
Cox, D.F.2
Ross, N.L.3
Crawford, T.D.4
Burt, J.B.5
Rosso, K.M.6
-
10
-
-
10644250257
-
Inhomogenous electron gas
-
Hohenberg P, Kohn W (1964) Inhomogenous electron gas. Phys Rev B 136:864-871
-
(1964)
Phys Rev B
, vol.136
, pp. 864-871
-
-
Hohenberg, P.1
Kohn, W.2
-
11
-
-
23144437966
-
Electron density distribution and bond critical point properties for forsterite, Mg2SiO4, determined with high energy synchrotron radiation: A comparison of experimental and theoretical properties for earth materials
-
Kirfel A, Lippmann T, Blaha P, Schwarz K, Cox DF, Rosso KM, Gibbs GV (2005) Electron density distribution and bond critical point properties for forsterite, Mg2SiO4, determined with high energy synchrotron radiation: A comparison of experimental and theoretical properties for earth materials. Phys Chem Min 32:301-313
-
(2005)
Phys Chem Min
, vol.32
, pp. 301-313
-
-
Kirfel, A.1
Lippmann, T.2
Blaha, P.3
Schwarz, K.4
Cox, D.F.5
Rosso, K.M.6
Gibbs, G.V.7
-
12
-
-
0030190741
-
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
-
Kresse G, Furthmuller J (1996) Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comp Mater Sci 6:15-50
-
(1996)
Comp Mater Sci
, vol.6
, pp. 15-50
-
-
Kresse, G.1
Furthmuller, J.2
-
13
-
-
12844286241
-
Ab initio molecular dynamics for liquid metals
-
Kresse G, Hafner J (1993) Ab initio molecular dynamics for liquid metals. Phys Rev B 47:558-561
-
(1993)
Phys Rev B
, vol.47
, pp. 558-561
-
-
Kresse, G.1
Hafner, J.2
-
15
-
-
1842816907
-
Special points for Brillouin zone integrations
-
Monkhorst HJ, Pack JD (1976) Special points for Brillouin zone integrations. Phys Rev B 3:5188-5192
-
(1976)
Phys Rev B
, vol.3
, pp. 5188-5192
-
-
Monkhorst, H.J.1
Pack, J.D.2
-
16
-
-
27144526446
-
2
-
Muscenti TM, Gibbs GV, Cox DF (2005) A simple chemical view of relaxations at stoichiometric (110) surfaces of rutile structure-type oxides: A first-principles study of stishovite, SiO 2. Surf Sci 594:70-82
-
(2005)
Surf Sci
, vol.594
, pp. 70-82
-
-
Muscenti, T.M.1
Gibbs, G.V.2
Cox, D.F.3
-
18
-
-
33748225339
-
A new look at electron localization
-
Savin A, Becke AD, Flad J, Nesper R, Preuss H, von Scnering HG (1991) A new look at electron localization. Angew Chem Int Ed Engl 30:409-412
-
(1991)
Angew Chem Int Ed Engl
, vol.30
, pp. 409-412
-
-
Savin, A.1
Becke, A.D.2
Flad, J.3
Nesper, R.4
Preuss, H.5
von Scnering, H.G.6
-
19
-
-
33645467131
-
Chemical bonds in minerals: Topological analysis of the electron localization function
-
Silvi B, Savin A (1994) Chemical bonds in minerals: Topological analysis of the electron localization function. Min Mag 58A:842-843
-
(1994)
Min Mag
, vol.58 A
, pp. 842-843
-
-
Silvi, B.1
Savin, A.2
-
20
-
-
0036015854
-
A tool for the interactive 3D visualization of electronic structure in molecules and solids
-
Terriberry TB, Cox DF, Bowman DA (2002) A tool for the interactive 3D visualization of electronic structure in molecules and solids. Comput Chem 26:313-319
-
(2002)
Comput Chem
, vol.26
, pp. 313-319
-
-
Terriberry, T.B.1
Cox, D.F.2
Bowman, D.A.3
-
21
-
-
20544463457
-
Soft self-consistent psuedopotentials in a generalized eigenvalue formalism
-
Vanderbilt D (1990) Soft self-consistent psuedopotentials in a generalized eigenvalue formalism. Phys Rev B 41:7892-7895
-
(1990)
Phys Rev B
, vol.41
, pp. 7892-7895
-
-
Vanderbilt, D.1
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