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Volumn 42, Issue , 2001, Pages 344-381

A computational quantum chemical study of the bonded interactions in earth materials and structurally and chemically related molecules

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EID: 33845528376     PISSN: 15296466     EISSN: None     Source Type: Book Series    
DOI: 10.2138/rmg.2001.42.10     Document Type: Article
Times cited : (27)

References (166)
  • 1
    • 0031558357 scopus 로고    scopus 로고
    • Secondary interactions and bond critical points in ionic crystals
    • Abramov YA (1997) Secondary interactions and bond critical points in ionic crystals. J Phys Chem A 101:5725-5728
    • (1997) J Phys Chem A , vol.101 , pp. 5725-5728
    • Abramov, Y.A.1
  • 3
    • 0024845170 scopus 로고
    • Electronegativity is the average one-electron energy of the valence-shell electrons in ground-state free atoms
    • Allen LC (1989) Electronegativity is the average one-electron energy of the valence-shell electrons in ground-state free atoms. J Amer Chem Soc 111:9003-9014
    • (1989) J Amer Chem Soc , vol.111 , pp. 9003-9014
    • Allen, L.C.1
  • 4
    • 84987111866 scopus 로고
    • Chemistry and electronegativity
    • Allen LC (1994) Chemistry and electronegativity. Int J Quant Chem 49:253-277
    • (1994) Int J Quant Chem , vol.49 , pp. 253-277
    • Allen, L.C.1
  • 6
    • 0030149290 scopus 로고    scopus 로고
    • Requirements for activation of surface oxygen atoms in MgO using the Laplacian of the electron density
    • Aray Y, Bader RFW (1996) Requirements for activation of surface oxygen atoms in MgO using the Laplacian of the electron density. Surf Sci 351:233-249
    • (1996) Surf Sci , vol.351 , pp. 233-249
    • Aray, Y.1    Bader, R.F.W.2
  • 7
    • 0003495717 scopus 로고
    • Oxford Science Publications, Oxford, UK
    • Bader RFW (1990) Atoms in Molecules. Oxford Science Publications, Oxford, UK
    • (1990) Atoms in Molecules
    • Bader, R.F.W.1
  • 8
    • 0345401784 scopus 로고
    • A quantum theory of molecular structure and its applications
    • Bader RFW (1991) A quantum theory of molecular structure and its applications. Cryst Rev 91:893-928
    • (1991) Cryst Rev , vol.91 , pp. 893-928
    • Bader, R.F.W.1
  • 9
    • 0005355447 scopus 로고    scopus 로고
    • A bond path: A universal indicator of bonded interactions
    • Bader RFW (1998) A bond path: A universal indicator of bonded interactions, J Phys Chem 102A:7314-7323
    • (1998) J Phys Chem , vol.102 A , pp. 7314-7323
    • Bader, R.F.W.1
  • 10
    • 36549095696 scopus 로고
    • The characterizations of atomic interactions
    • Bader RFW, Essén H (1984) The characterizations of atomic interactions. J Chem Phys 80:1943-1960
    • (1984) J Chem Phys , vol.80 , pp. 1943-1960
    • Bader, R.F.W.1    Essén, H.2
  • 12
    • 0347858842 scopus 로고
    • Bonded and nonbonded charge concentrations and their relation to molecular geometry and reactivity
    • Bader RFW, MacDougall PJ, Lau CDH (1984) Bonded and nonbonded charge concentrations and their relation to molecular geometry and reactivity. J Amer Chem Soc 106:1594-1605
    • (1984) J Amer Chem Soc , vol.106 , pp. 1594-1605
    • Bader, R.F.W.1    MacDougall, P.J.2    Lau, C.D.H.3
  • 13
    • 0346598767 scopus 로고
    • Toward a theory of chemical reactivity based on charge density
    • Bader RFW, MacDougall, PJ (1985) Toward a theory of chemical reactivity based on charge density. J Amer Chem Soc 107:6788-6795
    • (1985) J Amer Chem Soc , vol.107 , pp. 6788-6795
    • Bader, R.F.W.1    MacDougall, P.J.2
  • 15
    • 0024530462 scopus 로고
    • Bond-length and bonded-radii variations in sulfide molecules and crystals containing main-group elements
    • Bartelmehs KL, Gibbs GV, Boisen Jr. MB (1989) Bond-length and bonded-radii variations in sulfide molecules and crystals containing main-group elements. Amer Mineral 74:620-626
    • (1989) Amer Mineral , vol.74 , pp. 620-626
    • Bartelmehs, K.L.1    Gibbs, G.V.2    Boisen Jr., M.B.3
  • 16
    • 0003154761 scopus 로고
    • Bond length variation and distorted coordination polyhedra in inorganic crystals
    • Baur WH (1970) Bond length variation and distorted coordination polyhedra in inorganic crystals. Trans Amer Cryst Assoc 6:129-154
    • (1970) Trans Amer Cryst Assoc , vol.6 , pp. 129-154
    • Baur, W.H.1
  • 17
    • 84913352364 scopus 로고
    • Effective ionic radii in nitrides
    • Baur WH (1987) Effective ionic radii in nitrides. Cryst Rev 1:59-80
    • (1987) Cryst Rev , vol.1 , pp. 59-80
    • Baur, W.H.1
  • 18
    • 36549100412 scopus 로고
    • 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
  • 19
    • 0001368356 scopus 로고
    • Binding regions in diatomic molecules
    • Berlin T (1951) Binding regions in diatomic molecules. J Chem Phys 19:208-213
    • (1951) J Chem Phys , vol.19 , pp. 208-213
    • Berlin, T.1
  • 22
    • 0023089110 scopus 로고
    • A method for calculating fractional s-character for bonds of tetrahedral oxyanions in crystals
    • Boisen Jr. MB, Gibbs GV (1987) A method for calculating fractional s-character for bonds of tetrahedral oxyanions in crystals. Phys Chem Miner 14:373-376
    • (1987) Phys Chem Miner , vol.14 , pp. 373-376
    • Boisen Jr., M.B.1    Gibbs, G.V.2
  • 23
    • 0027383129 scopus 로고
    • A modeling of the structure and compressibility of quartz with a molecular potential and its transferability to cristobalite and coesite
    • Boisen Jr. MB, Gibbs GV (1993) A modeling of the structure and compressibility of quartz with a molecular potential and its transferability to cristobalite and coesite. Phys Chem Miner 20:123-135
    • (1993) Phys Chem Miner , vol.20 , pp. 123-135
    • Boisen Jr., M.B.1    Gibbs, G.V.2
  • 25
    • 0025683674 scopus 로고
    • The dependence of the SiO bond length on structural parameters in coesite, the silica polymorphs and the clathrasils
    • Boisen Jr. MB, Gibbs GV, Downs RT, D'Arco P (1990) The dependence of the SiO bond length on structural parameters in coesite, the silica polymorphs and the clathrasils. Amer Mineral 75:748-754
    • (1990) Amer Mineral , vol.75 , pp. 748-754
    • Boisen Jr., M.B.1    Gibbs, G.V.2    Downs, R.T.3    D'Arco, P.4
  • 26
    • 0032647621 scopus 로고    scopus 로고
    • A generation of framework structures for the tectosilicates using a molecular-based potential energy function and simulated annealing strategies
    • Boisen Jr. MB, Gibbs GV, O'Keeffe M, Bartelmehs KL (1999) A generation of framework structures for the tectosilicates using a molecular-based potential energy function and simulated annealing strategies. Micro Meso Mater 29:219-266
    • (1999) Micro Meso Mater , vol.29 , pp. 219-266
    • Boisen Jr., M.B.1    Gibbs, G.V.2    O'Keeffe, M.3    Bartelmehs, K.L.4
  • 27
    • 0009052153 scopus 로고
    • Resonance bond numbers: A graph-theoretic study of bond length variations in silicate crystals
    • Boisen Jr. MB, Gibbs GV, Zhang ZG (1988) Resonance bond numbers: A graph-theoretic study of bond length variations in silicate crystals. Phys Chem Miner 15:409-415
    • (1988) Phys Chem Miner , vol.15 , pp. 409-415
    • Boisen Jr., M.B.1    Gibbs, G.V.2    Zhang, Z.G.3
  • 28
    • 0000995479 scopus 로고
    • Über die absolute berechnung der kristalleigenschhaften mit hilfe bohrscher atommodelle
    • Born M, Lané A (1918) Über die absolute berechnung der kristalleigenschhaften mit hilfe bohrscher atommodelle. Sitz Preuss Akad Wissens Berlin 45:1048-1068
    • (1918) Sitz Preuss Akad Wissens Berlin , vol.45 , pp. 1048-1068
    • Born, M.1    Lané, A.2
  • 29
    • 0011756095 scopus 로고
    • Atomic and group electronegativities from electron density distributions of molecules
    • Boyd RJ, Edgecombe KE (1988) Atomic and group electronegativities from electron density distributions of molecules. J Amer Chem Soc 110:4182-4186
    • (1988) J Amer Chem Soc , vol.110 , pp. 4182-4186
    • Boyd, R.J.1    Edgecombe, K.E.2
  • 30
    • 0000761869 scopus 로고
    • The arrangement of atoms in crystals
    • Bragg WL (1920) The arrangement of atoms in crystals. Phil Mag J Sci 40:169-189
    • (1920) Phil Mag J Sci , vol.40 , pp. 169-189
    • Bragg, W.L.1
  • 31
    • 0038276601 scopus 로고
    • The structure of silicates
    • Bragg WL (1930) The structure of silicates. Zeits Krist 74:237-305
    • (1930) Zeits Krist , vol.74 , pp. 237-305
    • Bragg, W.L.1
  • 32
    • 0014609594 scopus 로고
    • Oxygen coordination and the SiO bond
    • Brown GE, Gibbs GV (1969) Oxygen coordination and the SiO bond. Amer Mineral 54:1528-1539
    • (1969) Amer Mineral , vol.54 , pp. 1528-1539
    • Brown, G.E.1    Gibbs, G.V.2
  • 33
    • 85008887191 scopus 로고
    • The bond-valence method
    • O'Keeffe M, Navrotsky A (eds)
    • Brown ID (1981) The bond-valence method. In: Structure and Bonding in Crystals. O'Keeffe M, Navrotsky A (eds), p 1-30
    • (1981) Structure and Bonding in Crystals , pp. 1-30
    • Brown, I.D.1
  • 34
    • 4243983807 scopus 로고
    • Bond-valence parameters obtained from a systematic analysis of the inorganic crystal structure data base
    • Brown ID, Altermatt D (1985) Bond-valence parameters obtained from a systematic analysis of the inorganic crystal structure data base. Acta Cryst B 41:244-247
    • (1985) Acta Cryst B , vol.41 , pp. 244-247
    • Brown, I.D.1    Altermatt, D.2
  • 35
    • 84945061921 scopus 로고
    • Empirical bond-strength bond-length curves for oxides
    • Brown ID, Shannon RD (1973) Empirical bond-strength bond-length curves for oxides. Acta Cryst A29:266-282
    • (1973) Acta Cryst , vol.A29 , pp. 266-282
    • Brown, I.D.1    Shannon, R.D.2
  • 36
    • 0025179135 scopus 로고
    • Electronegativity and Lewis acid strength
    • Brown ID, Skowron A (1990) Electronegativity and Lewis acid strength. J Amer Chem Soc 112:3401-3403
    • (1990) J Amer Chem Soc , vol.112 , pp. 3401-3403
    • Brown, I.D.1    Skowron, A.2
  • 37
    • 0027873134 scopus 로고
    • An orbital approach to the theory of bond valence
    • Burdett JK, Hawthorne FC (1993) An orbital approach to the theory of bond valence. Amer Mineral 78:884-892
    • (1993) Amer Mineral , vol.78 , pp. 884-892
    • Burdett, J.K.1    Hawthorne, F.C.2
  • 38
    • 26444468683 scopus 로고
    • Bond length and bonded radii variations in hydronitride molecules and nitride crystals
    • Buterakos LA, Gibbs GV, Boisen MB (1992) Bond length and bonded radii variations in hydronitride molecules and nitride crystals. Phys Chem Miner 19:127-132
    • (1992) Phys Chem Miner , vol.19 , pp. 127-132
    • Buterakos, L.A.1    Gibbs, G.V.2    Boisen, M.B.3
  • 39
    • 0023860530 scopus 로고
    • Atomic radii in ternary adamantine
    • Cahen D (1988) Atomic radii in ternary adamantine. J Phys Chem S 49:103-111
    • (1988) J Phys Chem S , vol.49 , pp. 103-111
    • Cahen, D.1
  • 40
    • 33845533712 scopus 로고
    • Theoretical molecular orbital study of silanol-water interactions
    • Chakoumakos BC, Gibbs GV (1968) Theoretical molecular orbital study of silanol-water interactions. J Phys Chem 902:996-998
    • (1968) J Phys Chem , vol.902 , pp. 996-998
    • Chakoumakos, B.C.1    Gibbs, G.V.2
  • 41
    • 0019677309 scopus 로고
    • A molecular orbital study of rings in silicates and siloxanes
    • Chakoumakos BC, Hill RJ, Gibbs GV (1981) A molecular orbital study of rings in silicates and siloxanes Amer Mineral 66:1237-1249
    • (1981) Amer Mineral , vol.66 , pp. 1237-1249
    • Chakoumakos, B.C.1    Hill, R.J.2    Gibbs, G.V.3
  • 42
    • 0000300697 scopus 로고    scopus 로고
    • Structural and electronic properties of neutral and charged silicalike clusters
    • Chelikowsky JR (1998) Structural and electronic properties of neutral and charged silicalike clusters. Phys Rev B 57:3333-3339
    • (1998) Phys Rev B , vol.57 , pp. 3333-3339
    • Chelikowsky, J.R.1
  • 44
    • 0002104691 scopus 로고
    • Crystal-chemical characterization of clinopyroxenes based on eight new structural refinements
    • Clark JR, Ross M, Clark JR, Papike JJ (1969) Crystal-chemical characterization of clinopyroxenes based on eight new structural refinements. Min Soc Amer Spec Pap 2:31-50
    • (1969) Min Soc Amer Spec Pap , vol.2 , pp. 31-50
    • Clark, J.R.1    Ross, M.2    Clark, J.R.3    Papike, J.J.4
  • 45
    • 85061153233 scopus 로고
    • First-principle theory of crystalline silica
    • Heaney PJ, Prewitt CT, Gibbs GV (eds)
    • Cohen RE (1994) First-principle theory of crystalline silica. In: Silica. Heaney PJ, Prewitt CT, Gibbs GV (eds), p 369-402
    • (1994) Silica , pp. 369-402
    • Cohen, R.E.1
  • 47
    • 0001025668 scopus 로고    scopus 로고
    • Charge-density analysis at the turn of the century
    • Coppens P (1998) Charge-density analysis at the turn of the century. Acta Cryst A 54:779-788
    • (1998) Acta Cryst A , vol.54 , pp. 779-788
    • Coppens, P.1
  • 48
    • 33845529603 scopus 로고
    • Oxford University Press Oxford, Great Britian
    • Coulson CA (1973) Oxford Chemistry Series. Oxford University Press Oxford, Great Britian
    • (1973) Oxford Chemistry Series
    • Coulson, C.A.1
  • 49
    • 0000971523 scopus 로고
    • A description of the chemical bond in terms of local properties of the electron density and energy
    • Cremer D, Kraka E (1984) A description of the chemical bond in terms of local properties of the electron density and energy. Croat Chem Acta 57:1259-1281
    • (1984) Croat Chem Acta , vol.57 , pp. 1259-1281
    • Cremer, D.1    Kraka, E.2
  • 51
    • 33845519651 scopus 로고
    • Lattice dynamical behavior of anhydrous silica
    • Eds. PJ Heaney, CT Prewitt and G.V. Gibbs, American Mineralogist, Washington, DC
    • Dolino G, Vallade M (1994) Lattice dynamical behavior of anhydrous silica, SILICA, Reviews in Mineralogy, Vol. 29, Eds. PJ Heaney, CT Prewitt and G.V. Gibbs, American Mineralogist, Washington, DC 403-431
    • (1994) SILICA, Reviews in Mineralogy , vol.29 , pp. 403-431
    • Dolino, G.1    Vallade, M.2
  • 52
    • 0001604464 scopus 로고
    • 2O in crystal structures determined by X-rays
    • 2O in crystal structures determined by X-rays. Amer Mineral 55:1003-1015
    • (1970) Amer Mineral , vol.55 , pp. 1003-1015
    • Donnay, G.1    Allmann, R.2
  • 54
    • 0001516315 scopus 로고
    • The electron density distribution of coesite
    • Downs JW (1995) The electron density distribution of coesite. J Phys Chem 99:6849-6856
    • (1995) J Phys Chem , vol.99 , pp. 6849-6856
    • Downs, J.W.1
  • 56
    • 0030389760 scopus 로고    scopus 로고
    • The coordination number of Na and K in low albite and microcline as determined from a procrystal electron density distribution
    • Downs RT, Andalman A, Hudecsko M (1996) The coordination number of Na and K in low albite and microcline as determined from a procrystal electron density distribution. Amer Mineral 81:1344-1349
    • (1996) Amer Mineral , vol.81 , pp. 1344-1349
    • Downs, R.T.1    Andalman, A.2    Hudecsko, M.3
  • 57
    • 0028669518 scopus 로고
    • The high pressure crystal chemistry of low albite and the origin of the pressure dependency of Al-Si ordering
    • Downs RT, Hazen RM, Finger LW (1994) The high pressure crystal chemistry of low albite and the origin of the pressure dependency of Al-Si ordering. Amer Mineral 79:1042-1052
    • (1994) Amer Mineral , vol.79 , pp. 1042-1052
    • Downs, R.T.1    Hazen, R.M.2    Finger, L.W.3
  • 58
    • 0028325573 scopus 로고
    • The pressure behavior of α-cristobalite
    • Downs RT, Palmer DC (1994) The pressure behavior of α-cristobalite. Amer Mineral 79:9-14
    • (1994) Amer Mineral , vol.79 , pp. 9-14
    • Downs, R.T.1    Palmer, D.C.2
  • 62
    • 0347607154 scopus 로고    scopus 로고
    • Atomic radii from electron densities
    • Etschmann BE, Maslen EN (2000) Atomic radii from electron densities. Aust J Phys 53:317-332
    • (2000) Aust J Phys , vol.53 , pp. 317-332
    • Etschmann, B.E.1    Maslen, E.N.2
  • 63
    • 0031811010 scopus 로고    scopus 로고
    • A study of the bonded interactions in nitride molecules in terms of bond critical point properties and relative electronegativities
    • Feth S, Gibbs GV, Boisen MB, Hill FC (1998) A study of the bonded interactions in nitride molecules in terms of bond critical point properties and relative electronegativities. Phys Chem Miner 98:234-241
    • (1998) Phys Chem Miner , vol.98 , pp. 234-241
    • Feth, S.1    Gibbs, G.V.2    Boisen, M.B.3    Hill, F.C.4
  • 64
    • 0001393609 scopus 로고
    • Promolecule radii for nitrides, oxides and Sulfides. A comparison with effective ionic and crystal radii
    • Feth S, Gibbs GV, Boisen MB, Myers RH (1993) Promolecule radii for nitrides, oxides and Sulfides. A comparison with effective ionic and crystal radii. J Phys Chem 97:11445-11450
    • (1993) J Phys Chem , vol.97 , pp. 11445-11450
    • Feth, S.1    Gibbs, G.V.2    Boisen, M.B.3    Myers, R.H.4
  • 65
    • 34547564932 scopus 로고
    • Forces in Molecules
    • Feynman RP (1939) Forces in Molecules. Phys Rev 56:340-343
    • (1939) Phys Rev , vol.56 , pp. 340-343
    • Feynman, R.P.1
  • 66
    • 0034026839 scopus 로고    scopus 로고
    • A shell model for the simulation of rhombohedral carbonate minerals and their point defects
    • Fisler DK, Gale JD, Cygan RT (2000) A shell model for the simulation of rhombohedral carbonate minerals and their point defects. Amer Mineral 85:217-224
    • (2000) Amer Mineral , vol.85 , pp. 217-224
    • Fisler, D.K.1    Gale, J.D.2    Cygan, R.T.3
  • 69
    • 0028342061 scopus 로고
    • Molecular simulations of the polymerization of silicic acid molecules and network formation
    • Garofalini SH, Martin G (1994) Molecular simulations of the polymerization of silicic acid molecules and network formation. J Phys Chem 98:1311-1316
    • (1994) J Phys Chem , vol.98 , pp. 1311-1316
    • Garofalini, S.H.1    Martin, G.2
  • 71
    • 0019679844 scopus 로고
    • SiSSi and SiOSi bonds in molecules and solids: A comparison
    • Geisinger KL, Gibbs GV (1981) SiSSi and SiOSi bonds in molecules and solids: A comparison. Phys Chem Miner 7:204-210
    • (1981) Phys Chem Miner , vol.7 , pp. 204-210
    • Geisinger, K.L.1    Gibbs, G.V.2
  • 72
    • 0022007614 scopus 로고
    • A molecular orbital study of bond length and angle variations in framework structures
    • Geisinger KL, Gibbs GV, Navrotsky A (1985) A molecular orbital study of bond length and angle variations in framework structures. Phys Chem Miner 11:266-283
    • (1985) Phys Chem Miner , vol.11 , pp. 266-283
    • Geisinger, K.L.1    Gibbs, G.V.2    Navrotsky, A.3
  • 73
    • 0001346989 scopus 로고
    • Exploration of structure, electron density distribution and bonding in coesite with Fourier and pseudoatom refinement methods using single crystal x-ray diffraction data
    • Geisinger KL, Spackman MA, Gibbs GV (1987) Exploration of structure, electron density distribution and bonding in coesite with Fourier and pseudoatom refinement methods using single crystal x-ray diffraction data. J Phys Chem 91:3237-3244
    • (1987) J Phys Chem , vol.91 , pp. 3237-3244
    • Geisinger, K.L.1    Spackman, M.A.2    Gibbs, G.V.3
  • 74
    • 0019914389 scopus 로고
    • Molecules as models for bonding in silicates
    • Gibbs GV (1982) Molecules as models for bonding in silicates. Amer Mineral 67:421-450
    • (1982) Amer Mineral , vol.67 , pp. 421-450
    • Gibbs, G.V.1
  • 75
    • 0023011132 scopus 로고
    • Molecular mimicry of structure and electron density distributions in minerals
    • Gibbs GV, Boisen MB (1986) Molecular mimicry of structure and electron density distributions in minerals. Mat Res Soc Symp 73:315-327
    • (1986) Mat Res Soc Symp , vol.73 , pp. 315-327
    • Gibbs, G.V.1    Boisen, M.B.2
  • 76
    • 0344311810 scopus 로고    scopus 로고
    • A molecular modeling of bonded interactions of crystalline silica
    • Rappoport Z, Apeloig Y (eds)
    • Gibbs GV, Boisen MB (1998) A molecular modeling of bonded interactions of crystalline silica. In: The Chemistry of Organosilicon Compounds. Rappoport Z, Apeloig Y (eds), p 103-118
    • (1998) The Chemistry of Organosilicon Compounds , pp. 103-118
    • Gibbs, G.V.1    Boisen, M.B.2
  • 78
    • 33845513884 scopus 로고    scopus 로고
    • Searching for a connection between bond strength, bond length and electron density distribution
    • Aoki H, Syono Y, Hemley RJ (eds)
    • Gibbs GV, Boisen MB, Hill FC (2000a) Searching for a connection between bond strength, bond length and electron density distribution. In: Physics Meets Mineralogy - Condensed Matter Physics in Geosciences. Aoki H, Syono Y, Hemley RJ (eds), p 83-94
    • (2000) Physics Meets Mineralogy - Condensed Matter Physics in Geosciences , pp. 83-94
    • Gibbs, G.V.1    Boisen, M.B.2    Hill, F.C.3
  • 79
    • 0032461618 scopus 로고    scopus 로고
    • SiO and GeO bonded interactions as inferred from the bond critical point properties of electron density distributions
    • Gibbs GV, Boisen MB, Hill FC, Tamada O, Downs RT (1998a) SiO and GeO bonded interactions as inferred from the bond critical point properties of electron density distributions. Phys Chem Miner 25:574-584
    • (1998) Phys Chem Miner , vol.25 , pp. 574-584
    • Gibbs, G.V.1    Boisen, M.B.2    Hill, F.C.3    Tamada, O.4    Downs, R.T.5
  • 80
    • 0034321727 scopus 로고    scopus 로고
    • Model structures and electron density distributions of the silica polymorph coesite at pressure: An assessment of OO bonded interactions
    • Gibbs GV, Boisen MB, Rosso KM, Teter DM, Bukowinski MST (2000b) Model structures and electron density distributions of the silica polymorph coesite at pressure: An assessment of OO bonded interactions. J Phys Chem B 104:10534-10542
    • (2000) J Phys Chem B , vol.104 , pp. 10534-10542
    • Gibbs, G.V.1    Boisen, M.B.2    Rosso, K.M.3    Teter, D.M.4    Bukowinski, M.S.T.5
  • 81
    • 0001222544 scopus 로고
    • Molecular mimicry of the bond length and angle variations in germanate and thiogermanate crystals: A comparison with variations for carbon-, silicon-and tin-containing oxide and sulfide molecules
    • Gibbs GV, D'Arco P, Boisen MB (1987a) Molecular mimicry of the bond length and angle variations in germanate and thiogermanate crystals: A comparison with variations for carbon-, silicon-and tin-containing oxide and sulfide molecules. J Phys Chem 91:5347-5354
    • (1987) J Phys Chem , vol.91 , pp. 5347-5354
    • Gibbs, G.V.1    D'Arco, P.2    Boisen, M.B.3
  • 82
    • 85061140096 scopus 로고
    • The elusive SiO bond
    • Heaney PJ, Prewitt CT, Gibbs GV (eds)
    • Gibbs GV, Downs JW, Boisen MB (1994) The elusive SiO bond. In: Silica. Heaney PJ, Prewitt CT, Gibbs GV (eds), p 331-368
    • (1994) Silica , pp. 331-368
    • Gibbs, G.V.1    Downs, J.W.2    Boisen, M.B.3
  • 83
    • 0023108533 scopus 로고
    • Molecular mimicry of the bond length-bond strength variations in oxide crystals
    • Gibbs GV, Finger LW, Boisen, MB (1987b) Molecular mimicry of the bond length-bond strength variations in oxide crystals. Phys Chem Miner 14:327-331
    • (1987) Phys Chem Miner , vol.14 , pp. 327-331
    • Gibbs, G.V.1    Finger, L.W.2    Boisen, M.B.3
  • 84
    • 0030832053 scopus 로고    scopus 로고
    • The SiO bond and electron density distributions
    • Gibbs GV, Hill FC, Boisen MB (1997a) The SiO bond and electron density distributions. Phys Chem Miner 24:167-178
    • (1997) Phys Chem Miner , vol.24 , pp. 167-178
    • Gibbs, G.V.1    Hill, F.C.2    Boisen, M.B.3
  • 85
    • 0032467279 scopus 로고    scopus 로고
    • Power law relationships between bond length, bond strength and electron density distributions
    • Gibbs GV, Hill FC, Boisen MB, Downs RT (1998b) Power law relationships between bond length, bond strength and electron density distributions. Phys Chem Miner 25:585-590
    • (1998) Phys Chem Miner , vol.25 , pp. 585-590
    • Gibbs, G.V.1    Hill, F.C.2    Boisen, M.B.3    Downs, R.T.4
  • 86
    • 0000545959 scopus 로고
    • A comparison of experimental and theoretical bond length and angle variations for minerals, inorganic solids, and molecules
    • O'Keeffe M, Navrotsky A (eds)
    • Gibbs GV, Meagher EP, Newton MD, Swanson DK (1981) A comparison of experimental and theoretical bond length and angle variations for minerals, inorganic solids, and molecules. In: Structure and Bonding in Crystals. O'Keeffe M, Navrotsky A (eds) p 195-225
    • (1981) Structure and Bonding in Crystals , pp. 195-225
    • Gibbs, G.V.1    Meagher, E.P.2    Newton, M.D.3    Swanson, D.K.4
  • 87
    • 0001086403 scopus 로고
    • A study of the structural chemistry of coesite
    • Gibbs GV, Prewitt CT, Baldwin KJ (1977) A study of the structural chemistry of coesite. Zeits Krist 145:108-123
    • (1977) Zeits Krist , vol.145 , pp. 108-123
    • Gibbs, G.V.1    Prewitt, C.T.2    Baldwin, K.J.3
  • 88
    • 0033543145 scopus 로고    scopus 로고
    • Model structures and properties of the electron density distribution for low quartz at pressures study of the SiO bond
    • Gibbs GV, Rosso KM, Teter DM Boisen MB, Bukowinski MST (1999b) Model structures and properties of the electron density distribution for low quartz at pressures study of the SiO bond. J Mole Struct 485-486:13-25
    • (1999) J Mole Struct , vol.485-486 , pp. 13-25
    • Gibbs, G.V.1    Rosso, K.M.2    Teter, D.M.3    Boisen, M.B.4    Bukowinski, M.S.T.5
  • 89
    • 0027060691 scopus 로고
    • Bonded and promolecule radii for molecules and crystals
    • Gibbs GV, Spackman MA, Boisen Jr, MB (1992) Bonded and promolecule radii for molecules and crystals. Amer Mineral 77:741-750
    • (1992) Amer Mineral , vol.77 , pp. 741-750
    • Gibbs, G.V.1    Spackman, M.A.2    Boisen Jr., M.B.3
  • 90
    • 0031446741 scopus 로고    scopus 로고
    • Atomic and ionic radii:A comparison with radii derived from electron density distributions
    • Gibbs GV, Tamada O, Boisen MB (1997b) Atomic and ionic radii:A comparison with radii derived from electron density distributions. Phys Chem Miner 24:632-639
    • (1997) Phys Chem Miner , vol.24 , pp. 632-639
    • Gibbs, G.V.1    Tamada, O.2    Boisen, M.B.3
  • 91
    • 0033057638 scopus 로고    scopus 로고
    • Laplacian and bond critical point properties of the electron density distributions of sulfide bonds: A comparison with oxide bonds
    • Gibbs GV, Tamada O, Boisen MB, Hill FC (1999a) Laplacian and bond critical point properties of the electron density distributions of sulfide bonds: A comparison with oxide bonds. Amer Mineral 84:435-446
    • (1999) Amer Mineral , vol.84 , pp. 435-446
    • Gibbs, G.V.1    Tamada, O.2    Boisen, M.B.3    Hill, F.C.4
  • 92
    • 33947478901 scopus 로고
    • The valence-shell electron-pair repulsion (VSEPR) theory of directed valency
    • Gillespie RJ (1963) The valence-shell electron-pair repulsion (VSEPR) theory of directed valency. J Chem Edu 40:295-301
    • (1963) J Chem Edu , vol.40 , pp. 295-301
    • Gillespie, R.J.1
  • 94
    • 0000850061 scopus 로고    scopus 로고
    • Study of bond angles and bond lengths in disiloxane and related molecules in terms of the topology of the electron density and its Laplacian
    • Gillespie RJ, Johnson SA (1997) Study of bond angles and bond lengths in disiloxane and related molecules in terms of the topology of the electron density and its Laplacian. Inorg Chem 36:3031-3039
    • (1997) Inorg Chem , vol.36 , pp. 3031-3039
    • Gillespie, R.J.1    Johnson, S.A.2
  • 95
    • 0002267382 scopus 로고
    • Geochemical distribution law of the elements. VII Summary of the chemistry of crystals
    • Akademi, Oslo
    • Goldschmidt VM, Barth T, Lunde G, Zachariasen WH (1926) Geochemical distribution law of the elements. VII Summary of the chemistry of crystals. Skrif Norske-Videnskaps, Akademi, Oslo 2:1-117
    • (1926) Skrif Norske-Videnskaps , vol.2 , pp. 1-117
    • Goldschmidt, V.M.1    Barth, T.2    Lunde, G.3    Zachariasen, W.H.4
  • 98
    • 0001532806 scopus 로고
    • Effects of temperature and pressure on interatomic distances in oxygen-based minerals
    • Hazen RH, Prewitt CT (1977) Effects of temperature and pressure on interatomic distances in oxygen-based minerals. Amer Mineral 62:309-315
    • (1977) Amer Mineral , vol.62 , pp. 309-315
    • Hazen, R.H.1    Prewitt, C.T.2
  • 100
    • 0345569823 scopus 로고
    • High pressure behavior of silica
    • Heaney PJ, Prewitt CT, Gibbs GV (eds)
    • Hemley RJ, Prewitt CT, Kingma KJ (1994) High pressure behavior of silica. In: Silica. Heaney PJ, Prewitt CT, Gibbs GV (eds), p 41-81
    • (1994) Silica , pp. 41-81
    • Hemley, R.J.1    Prewitt, C.T.2    Kingma, K.J.3
  • 105
    • 0010626530 scopus 로고
    • Bond stretching and force constants and compressibilities of nitride, oxide and sulfide coordination polyhedra in molecules and crystals
    • Hill FC, Gibbs GV, Boisen MB (1994) Bond stretching and force constants and compressibilities of nitride, oxide and sulfide coordination polyhedra in molecules and crystals. Struct Chem 6:349-355
    • (1994) Struct Chem , vol.6 , pp. 349-355
    • Hill, F.C.1    Gibbs, G.V.2    Boisen, M.B.3
  • 106
    • 0003081431 scopus 로고    scopus 로고
    • Critical point properties of electron density distributions for oxide molecules containing first and second row cations
    • Hill FC, Gibbs GV, Boisen MB (1997) Critical point properties of electron density distributions for oxide molecules containing first and second row cations. Phys Chem Miner 24:582-596
    • (1997) Phys Chem Miner , vol.24 , pp. 582-596
    • Hill, F.C.1    Gibbs, G.V.2    Boisen, M.B.3
  • 107
    • 0034096446 scopus 로고    scopus 로고
    • Experimental electron density distributions and bonded interactions for fibrous zeolites natrolite, mesolite and scolecite and related materials
    • Kirfel A, Gibbs GV (2000) Experimental electron density distributions and bonded interactions for fibrous zeolites natrolite, mesolite and scolecite and related materials. Phys Chem Miner 27:270-284
    • (2000) Phys Chem Miner , vol.27 , pp. 270-284
    • Kirfel, A.1    Gibbs, G.V.2
  • 108
    • 0000440507 scopus 로고
    • S-S bond lengths, or can a bond length be estimated from a single parameter?
    • Knop O, Boyd RJ, Choi SC (1988) S-S bond lengths, or can a bond length be estimated from a single parameter? J Amer Chem Soc 110:7299-7301
    • (1988) J Amer Chem Soc , vol.110 , pp. 7299-7301
    • Knop, O.1    Boyd, R.J.2    Choi, S.C.3
  • 109
    • 0001380746 scopus 로고
    • Zeolites versus aluminosilicate clusters: The validity of a local description
    • Kramer GJ, de Man AJ, van Santen RA (1991) Zeolites versus aluminosilicate clusters: The validity of a local description. J Amer Chem Soc 113:6435-6441
    • (1991) J Amer Chem Soc , vol.113 , pp. 6435-6441
    • Kramer, G.J.1    De Man, A.J.2    Van Santen, R.A.3
  • 110
    • 0000861693 scopus 로고    scopus 로고
    • Ab initio calculation of aqueous aluminum and aluminum-carboxylate complex energetics and Al-27 NMR shifts
    • Kubicki JD, Sykes D, Apitz SE (1999) Ab initio calculation of aqueous aluminum and aluminum-carboxylate complex energetics and Al-27 NMR shifts. J Phys Chem A 103:903-915
    • (1999) J Phys Chem A , vol.103 , pp. 903-915
    • Kubicki, J.D.1    Sykes, D.2    Apitz, S.E.3
  • 111
    • 0001750529 scopus 로고    scopus 로고
    • Distribution and topology of the electron density in a aluminosilicate compound from high resolution X-ray diffraction data: The case of scolecite
    • Kuntzinger S, Ghermani NE, Dusausoy Y, Lecomte C (1998) Distribution and topology of the electron density in a aluminosilicate compound from high resolution X-ray diffraction data: the case of scolecite. Acta Cryst B 54:819-833
    • (1998) Acta Cryst B , vol.54 , pp. 819-833
    • Kuntzinger, S.1    Ghermani, N.E.2    Dusausoy, Y.3    Lecomte, C.4
  • 112
    • 0023104078 scopus 로고
    • Application of quantum mechanical potential surfaces to mineral physics calculations
    • Lasaga AC, Gibbs GV (1987) Application of quantum mechanical potential surfaces to mineral physics calculations. Phys Chem Miner 14:107-117
    • (1987) Phys Chem Miner , vol.14 , pp. 107-117
    • Lasaga, A.C.1    Gibbs, G.V.2
  • 113
    • 0001984019 scopus 로고
    • Quantum mechanical potential surfaces and calculations on minerals and molecular clusters. 1 STO-3G and 6-31G* results
    • Lasaga AC, Gibbs GV (1988) Quantum mechanical potential surfaces and calculations on minerals and molecular clusters. 1 STO-3G and 6-31G* results. Phys Chem Miner 16:29-41
    • (1988) Phys Chem Miner , vol.16 , pp. 29-41
    • Lasaga, A.C.1    Gibbs, G.V.2
  • 114
    • 0025257726 scopus 로고
    • Ab-initio quantum mechanical calculations of water-rock interactions: Adsorption and hydrolysis reactions
    • Lasaga AC, Gibbs GV (1990) Ab-initio quantum mechanical calculations of water-rock interactions: adsorption and hydrolysis reactions. Amer J Sci 290:263-295
    • (1990) Amer J Sci , vol.290 , pp. 263-295
    • Lasaga, A.C.1    Gibbs, G.V.2
  • 115
    • 0000028273 scopus 로고
    • Molecular force constants in dynamic model of α-quartz
    • Lazarev AN, Mirgorodsky AP (1991) Molecular force constants in dynamic model of α-quartz. Phys Chem Miner 18:231-243
    • (1991) Phys Chem Miner , vol.18 , pp. 231-243
    • Lazarev, A.N.1    Mirgorodsky, A.P.2
  • 116
    • 0002144317 scopus 로고
    • The atom and the molecule
    • Lewis GN (1916) The atom and the molecule. J Amer Chem Soc 38:762-785
    • (1916) J Amer Chem Soc , vol.38 , pp. 762-785
    • Lewis, G.N.1
  • 117
    • 0001382881 scopus 로고    scopus 로고
    • Ions in crystals: The topology of electron density in ionic crystals: 2. The cubic alkali halide perovskites
    • Luaña V, Costales A, Pendás MA (1997) Ions in crystals: The topology of electron density in ionic crystals: 2. The cubic alkali halide perovskites. Phys Rev B 55:4285-4297
    • (1997) Phys Rev B , vol.55 , pp. 4285-4297
    • Luaña, V.1    Costales, A.2    Pendás, M.A.3
  • 119
    • 0343746613 scopus 로고
    • Ab initio valence force field calculations for quartz
    • MacMillian PF, Hess AC (1990) Ab initio valence force field calculations for quartz. Phys Chem Miner 17:97-107
    • (1990) Phys Chem Miner , vol.17 , pp. 97-107
    • MacMillian, P.F.1    Hess, A.C.2
  • 120
    • 12144268141 scopus 로고
    • Diatomic molecules according to the wave mechanics. II Vibrational levels
    • Morse PM (1929) Diatomic molecules according to the wave mechanics. II Vibrational levels. Phys Rev 17:57-64
    • (1929) Phys Rev , vol.17 , pp. 57-64
    • Morse, P.M.1
  • 121
    • 0001444483 scopus 로고
    • Thermochemistry of crystalline and amorphous silica
    • Heaney PJ, Prewitt CT, Gibbs GV (eds)
    • Navrotsky A (1994a) Thermochemistry of crystalline and amorphous silica. In: Silica. Heaney PJ, Prewitt CT, Gibbs GV (eds), p 307-329
    • (1994) Silica , pp. 307-329
    • Navrotsky, A.1
  • 123
    • 34250254433 scopus 로고
    • 7 compared with experimental values for silicates and siloxanes
    • 7 compared with experimental values for silicates and siloxanes. Phys Chem Miner 6:221-246
    • (1980) Phys Chem Miner , vol.6 , pp. 221-246
    • Newton, M.D.1    Gibbs, G.V.2
  • 124
    • 0028593304 scopus 로고
    • Systematics of bond length and radii variations in fluoride and silicate molecules and crystals
    • Nicoll JS, Gibbs GV Boisen MB, Downs RT, Bartelmehs KL (1994) Systematics of bond length and radii variations in fluoride and silicate molecules and crystals. Phys Chem Miner 20:617-624
    • (1994) Phys Chem Miner , vol.20 , pp. 617-624
    • Nicoll, J.S.1    Gibbs, G.V.2    Boisen, M.B.3    Downs, R.T.4    Bartelmehs, K.L.5
  • 125
    • 11544322093 scopus 로고
    • An ab initio Hartree-Fock study of α-quartz and stishovite
    • Noda R, Catlow CRA, Dovesi R, Pisani C (1990) An ab initio Hartree-Fock study of α-quartz and stishovite. Phys Chem Miner 17:353-362
    • (1990) Phys Chem Miner , vol.17 , pp. 353-362
    • Noda, R.1    Catlow, C.R.A.2    Dovesi, R.3    Pisani, C.4
  • 127
    • 84945114509 scopus 로고
    • Uninodal 4-connected 3D nets. Nets without 3-rings or 4-rings
    • O'Keeffe M, Brese NE (1992) Uninodal 4-connected 3D nets. Nets without 3-rings or 4-rings. Acta Cryst A 48:663-669
    • (1992) Acta Cryst A , vol.48 , pp. 663-669
    • O'Keeffe, M.1    Brese, N.E.2
  • 128
    • 0040017337 scopus 로고
    • The SiOSi force field: Ab initio calculations
    • O'Keeffe M, MacMillan, PF (1986) The SiOSi force field: ab initio calculations. J Phys Chem 90:541-542
    • (1986) J Phys Chem , vol.90 , pp. 541-542
    • O'Keeffe, M.1    MacMillan, P.F.2
  • 129
    • 33947344744 scopus 로고
    • The sizes of ions and the structure of ionic crystals
    • Pauling L (1927) The sizes of ions and the structure of ionic crystals. J Amer Chem Soc 49:765-790
    • (1927) J Amer Chem Soc , vol.49 , pp. 765-790
    • Pauling, L.1
  • 130
    • 0037877706 scopus 로고
    • The principles determining the structure of complex ionic crystals
    • Pauling L (1929) The principles determining the structure of complex ionic crystals. J Amer Chem Soc 51:1010-1026
    • (1929) J Amer Chem Soc , vol.51 , pp. 1010-1026
    • Pauling, L.1
  • 133
    • 0001435204 scopus 로고    scopus 로고
    • Ions in crystals: The topology of the electron density in ionic crystals: 1, Fundamentals
    • Pendás AM, Costales A, Lauña V (1997) Ions in crystals: The topology of the electron density in ionic crystals: 1, Fundamentals. Phys Rev B 55:4275-4284
    • (1997) Phys Rev B , vol.55 , pp. 4275-4284
    • Pendás, A.M.1    Costales, A.2    Lauña, V.3
  • 134
    • 0022066596 scopus 로고
    • Crystal chemistry:past, present, and future
    • Prewitt CT (1985) Crystal chemistry:past, present, and future. Amer Mineral 70:443-454
    • (1985) Amer Mineral , vol.70 , pp. 443-454
    • Prewitt, C.T.1
  • 136
    • 0032921634 scopus 로고    scopus 로고
    • SiO bonded interactions in coesite:a comparison of crystalline, molecular and experimental electron density distributions
    • Rosso KM, Gibbs GV, Boisen MB (1999) SiO bonded interactions in coesite:a comparison of crystalline, molecular and experimental electron density distributions. Phys Chem Miner 26:264-272
    • (1999) Phys Chem Miner , vol.26 , pp. 264-272
    • Rosso, K.M.1    Gibbs, G.V.2    Boisen, M.B.3
  • 138
    • 84944648082 scopus 로고
    • Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
    • Shannon RD (1976) Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides. Acta Cryst A 32:751-767
    • (1976) Acta Cryst A , vol.32 , pp. 751-767
    • Shannon, R.D.1
  • 139
    • 84896403644 scopus 로고
    • Bond distances in sulfides and a preliminary table of sulfide crystal radii
    • O'Keeffe M, Navrotsky A (eds)
    • Shannon RD (1981) Bond distances in sulfides and a preliminary table of sulfide crystal radii. In: Structure and Bonding in Crystals. O'Keeffe M, Navrotsky A (eds), p 53-70
    • (1981) Structure and Bonding in Crystals , pp. 53-70
    • Shannon, R.D.1
  • 140
    • 0000212154 scopus 로고
    • Effective ionic radii in oxides and fluorides
    • Shannon RD, Prewitt CT (1969) Effective ionic radii in oxides and fluorides. Acta Cryst B25:925-946
    • (1969) Acta Cryst , vol.B25 , pp. 925-946
    • Shannon, R.D.1    Prewitt, C.T.2
  • 141
    • 33745156894 scopus 로고
    • Crystal energies of ionic compounds and thermochemical applications
    • Sherman J (1932) Crystal energies of ionic compounds and thermochemical applications. Chem Rev 11:93-170
    • (1932) Chem Rev , vol.11 , pp. 93-170
    • Sherman, J.1
  • 142
    • 0042723685 scopus 로고
    • Bond strength-bond length relationships for some metal-oxygen bonds
    • Siegel S (1978) Bond strength-bond length relationships for some metal-oxygen bonds. J Inorg Nucl Chem 40:275-285
    • (1978) J Inorg Nucl Chem , vol.40 , pp. 275-285
    • Siegel, S.1
  • 143
    • 0027946619 scopus 로고
    • Classification of chemical bonds based on topological analysis of electron localization functions
    • Silvi B, Savin A (1994) Classification of chemical bonds based on topological analysis of electron localization functions. Nature 371:683-683
    • (1994) Nature , vol.371 , pp. 683-683
    • Silvi, B.1    Savin, A.2
  • 145
    • 0001473314 scopus 로고
    • Atomic radii in crystals
    • Slater JC (1964) Atomic radii in crystals. J Chem Phys 41:3199-3204
    • (1964) J Chem Phys , vol.41 , pp. 3199-3204
    • Slater, J.C.1
  • 146
    • 0001459473 scopus 로고
    • Re-examination of the crystal structure of melilite
    • Smith JV (1953) Re-examination of the crystal structure of melilite. Amer Mineral 38:643-661
    • (1953) Amer Mineral , vol.38 , pp. 643-661
    • Smith, J.V.1
  • 147
    • 0001111523 scopus 로고
    • Enumeration of 4-connected 3-dimensional nets and classification of framework silicates. I. Perpendicular linkage from simple hexagonal net
    • Smith JV (1977) Enumeration of 4-connected 3-dimensional nets and classification of framework silicates. I. Perpendicular linkage from simple hexagonal net. Amer Mineral 62:703-709
    • (1977) Amer Mineral , vol.62 , pp. 703-709
    • Smith, J.V.1
  • 148
    • 0023104079 scopus 로고
    • Exploration of structure and bonding in stishovite with Fourier and pseudoatom refinement methods using single crystal and powder x-ray diffraction data
    • Spackman MA, Hill RJ, Gibbs GV (1987) Exploration of structure and bonding in stishovite with Fourier and pseudoatom refinement methods using single crystal and powder x-ray diffraction data. Phys Chem Miner 14:139-150
    • (1987) Phys Chem Miner , vol.14 , pp. 139-150
    • Spackman, M.A.1    Hill, R.J.2    Gibbs, G.V.3
  • 149
    • 0006509510 scopus 로고
    • McGraw-Hill Book Company, New York, NY
    • Stillwell CW (1938) Crystal chemistry. McGraw-Hill Book Company, New York, NY
    • (1938) Crystal Chemistry
    • Stillwell, C.W.1
  • 152
    • 0000913734 scopus 로고    scopus 로고
    • Molecular orbital calculation of Al-27 and Si-29 parameters in Q(3) and Q(4) aluminosilicate molecules and implications for the interpretation of hydrous aluminosilicate glass NMR spectra
    • Sykes D, Kubicki JD, Farrar TC (1997) Molecular orbital calculation of Al-27 and Si-29 parameters in Q(3) and Q(4) aluminosilicate molecules and implications for the interpretation of hydrous aluminosilicate glass NMR spectra. J Phys Chem 101A:2715-2722
    • (1997) J Phys Chem , vol.101 A , pp. 2715-2722
    • Sykes, D.1    Kubicki, J.D.2    Farrar, T.C.3
  • 153
    • 0000405464 scopus 로고
    • First-principles study of several hypothetical silica framework structures
    • Teter DM, Gibbs GV, Boisen MB, Allan DC, Teter MP (1995) First-principles study of several hypothetical silica framework structures. Phys Rev B 52:8064-8073
    • (1995) Phys Rev B , vol.52 , pp. 8064-8073
    • Teter, D.M.1    Gibbs, G.V.2    Boisen, M.B.3    Allan, D.C.4    Teter, M.P.5
  • 154
    • 0043159866 scopus 로고
    • Molecular orbital studies of geometries and spectra of minerals and inorganic compounds
    • Tossell JA, Gibbs GV (1977) Molecular orbital studies of geometries and spectra of minerals and inorganic compounds. Phys Chem Miner 2:21-58
    • (1977) Phys Chem Miner , vol.2 , pp. 21-58
    • Tossell, J.A.1    Gibbs, G.V.2
  • 156
    • 0001173819 scopus 로고
    • Novel high pressure phases of silica
    • Tse JS, Klug DD, LePage (1992) Novel high pressure phases of silica. Phys Rev Lett 69:3647-3648
    • (1992) Phys Rev Lett , vol.69 , pp. 3647-3648
    • Tse, J.S.1    Klug, D.D.2    LePage3
  • 157
    • 84977309239 scopus 로고
    • Topological definitions of crystal structure: Determination of the bonded interactions in solid molecular chlorine
    • Tsirelson VG, Zou PF, Tang TH, Bader RFW (1995) Topological definitions of crystal structure: determination of the bonded interactions in solid molecular chlorine. Acta Cryst A 51:143-153
    • (1995) Acta Cryst A , vol.51 , pp. 143-153
    • Tsirelson, V.G.1    Zou, P.F.2    Tang, T.H.3    Bader, R.F.W.4
  • 158
    • 4244083481 scopus 로고
    • Molecular-dynamics study of the α to β structural phase transition of quartz
    • Tsuneyuki S, Aoki H, Tsukada M, Matsui Y (1990) Molecular-dynamics study of the α to β structural phase transition of quartz. Phys Rev Lett 64:776-779
    • (1990) Phys Rev Lett , vol.64 , pp. 776-779
    • Tsuneyuki, S.1    Aoki, H.2    Tsukada, M.3    Matsui, Y.4
  • 159
    • 0024530594 scopus 로고
    • New pressure-induced structural transformations in silica obtained by computer simulation
    • Tsuneyuki S, Matsui Y, Aoki H, Tsukada M (1988b) New pressure-induced structural transformations in silica obtained by computer simulation. Nature 339:209-211
    • (1988) Nature , vol.339 , pp. 209-211
    • Tsuneyuki, S.1    Matsui, Y.2    Aoki, H.3    Tsukada, M.4
  • 160
    • 3743068676 scopus 로고
    • First-principles interatomic potential of silica applied to molecular dynamics
    • Tsuneyuki S, Tsukada M, Aoki H, Matsui Y (1988a) First-principles interatomic potential of silica applied to molecular dynamics. Phys Rev Lett 61:869-872
    • (1988) Phys Rev Lett , vol.61 , pp. 869-872
    • Tsuneyuki, S.1    Tsukada, M.2    Aoki, H.3    Matsui, Y.4
  • 161
    • 11944254490 scopus 로고
    • Force fields for silicas and aluminophosphates based on ab initio calculations
    • van Beest BWH, Kramer GJ, van Santen RA (1990) Force fields for silicas and aluminophosphates based on ab initio calculations. Phys Rev Lett 64:1955-1958
    • (1990) Phys Rev Lett , vol.64 , pp. 1955-1958
    • Van Beest, B.W.H.1    Kramer, G.J.2    Van Santen, R.A.3
  • 162
    • 36849119333 scopus 로고
    • Compressibilities, force constants and interatomic distances of elements in the solid state
    • Waser J, Pauling L (1950) Compressibilities, force constants and interatomic distances of elements in the solid state. J Chem Phys 18:747-753
    • (1950) J Chem Phys , vol.18 , pp. 747-753
    • Waser, J.1    Pauling, L.2
  • 163
    • 0003251413 scopus 로고
    • Elasticity of α-cristobatite: A silicon dioxide with negative Poisson's ratio
    • Yageneh-Haeri A, Weidner DJ, Parise JB (1992) Elasticity of α-cristobatite: A silicon dioxide with negative Poisson's ratio. Science 257:650-652
    • (1992) Science , vol.257 , pp. 650-652
    • Yageneh-Haeri, A.1    Weidner, D.J.2    Parise, J.B.3
  • 164
    • 0000920135 scopus 로고
    • Crystal chemical studies of the 5f-series of elements. XXIII. On the crystal chemistry of uranyl compounds and of related compounds of transuranic elements
    • Zachariasen WH (1954) Crystal chemical studies of the 5f-series of elements. XXIII. On the crystal chemistry of uranyl compounds and of related compounds of transuranic elements. Acta Cryst 7:795-799
    • (1954) Acta Cryst , vol.7 , pp. 795-799
    • Zachariasen, W.H.1
  • 165
    • 0001695617 scopus 로고
    • The crystal structure of monoclinic metaboric acid
    • Zachariasen WH (1963) The crystal structure of monoclinic metaboric acid. Acta Cryst 16:385-389
    • (1963) Acta Cryst , vol.16 , pp. 385-389
    • Zachariasen, W.H.1
  • 166
    • 0010662222 scopus 로고
    • Crystal chemical studies of the 5f-series of elements XXV: The crystal structure of sodium uranyl acetate
    • Zachariasen WH, Plettinger HA (1954) Crystal chemical studies of the 5f-series of elements XXV: The crystal structure of sodium uranyl acetate. Acta Cryst 12:526-530
    • (1954) Acta Cryst , vol.12 , pp. 526-530
    • Zachariasen, W.H.1    Plettinger, H.A.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.