-
1
-
-
0007991593
-
Extended gaussian-type valence basis sets for calculations involving non-empirical core pseudopotentials
-
Bouteiller Y. Mijoule C, Nizam M, Barthelat JC. Daudey JP, Pelissier M, Silvi B (1988) Extended gaussian-type valence basis sets for calculations involving non-empirical core pseudopotentials. Mol Phys 65: 295-312
-
(1988)
Mol Phys
, vol.65
, pp. 295-312
-
-
Bouteiller, Y.1
Mijoule, C.2
Nizam, M.3
Barthelat, J.C.4
Daudey, J.P.5
Pelissier, M.6
Silvi, B.7
-
3
-
-
6244258322
-
The B-O bond lengths in orthorhombic metaboric acid
-
Coulson CA (1964) The B-O bond lengths in orthorhombic metaboric acid. Acta Crystallogr 17: 1086
-
(1964)
Acta Crystallogr
, vol.17
, pp. 1086
-
-
Coulson, C.A.1
-
4
-
-
0041497013
-
The B-O bond lengths in boron-oxygen compounds
-
Coulson CA, Dingle TW (1968) The B-O bond lengths in boron-oxygen compounds. Acta Crystallogr B 24: 153-155
-
(1968)
Acta Crystallogr B
, vol.24
, pp. 153-155
-
-
Coulson, C.A.1
Dingle, T.W.2
-
5
-
-
36549096474
-
The electronic structure of α-quartz: A periodic Hartree-Fock calculation
-
Dovesi R, Pisani C, Roetti C, Silvi B (1987) The electronic structure of α-quartz: A periodic Hartree-Fock calculation. J Chem Phys 86: 6967-6971
-
(1987)
J Chem Phys
, vol.86
, pp. 6967-6971
-
-
Dovesi, R.1
Pisani, C.2
Roetti, C.3
Silvi, B.4
-
7
-
-
33646667685
-
Theoretical method to determine atomic pseudopotentials for electronic structure calculations of molecules and solids
-
Durand PH, Barthelat JC (1975) Theoretical method to determine atomic pseudopotentials for electronic structure calculations of molecules and solids. Theor Chim Acta 38: 283-302
-
(1975)
Theor Chim Acta
, vol.38
, pp. 283-302
-
-
Durand, P.H.1
Barthelat, J.C.2
-
9
-
-
0019661452
-
A theoretical study of bond distances. x-ray spectra and electron density distributions in borate polyhedra
-
Gupta A, Tossell JA (1981) A theoretical study of bond distances. x-ray spectra and electron density distributions in borate polyhedra. Phys Chem Minerals 7: 159-164
-
(1981)
Phys Chem Minerals
, vol.7
, pp. 159-164
-
-
Gupta, A.1
Tossell, J.A.2
-
10
-
-
0021081272
-
Quantum mechanical studies of distortions and polymerization of borate polyhedra
-
Gupta A, Tossell JA (1983) Quantum mechanical studies of distortions and polymerization of borate polyhedra. Am Mineral 68: 989-995
-
(1983)
Am Mineral
, vol.68
, pp. 989-995
-
-
Gupta, A.1
Tossell, J.A.2
-
12
-
-
33745770836
-
Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg
-
Hay PJ. Wadt WR (1985a) Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg. J Chem Phys 82: 270-283
-
(1985)
J Chem Phys
, vol.82
, pp. 270-283
-
-
Hay, P.J.1
Wadt, W.R.2
-
13
-
-
0006073669
-
Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi
-
Hay PJ, Wadt WR (1985b) Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi. J Chem Phys 82 284-298
-
(1985)
J Chem Phys
, vol.82
, pp. 284-298
-
-
Hay, P.J.1
Wadt, W.R.2
-
14
-
-
27344448074
-
Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
-
Hay PJ, Wadt WR (1985c) Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals. J Chem Phys 82: 299-310
-
(1985)
J Chem Phys
, vol.82
, pp. 299-310
-
-
Hay, P.J.1
Wadt, W.R.2
-
17
-
-
0020173395
-
A neutron diffraction investigation of the structure of viteous boron trioxide
-
Johnson PAV, Wright AC (1982) A neutron diffraction investigation of the structure of viteous boron trioxide. J Non-Cryst Solids 50: 281-311
-
(1982)
J Non-Cryst Solids
, vol.50
, pp. 281-311
-
-
Johnson, P.A.V.1
Wright, A.C.2
-
18
-
-
0001766238
-
Hartree-Fock ab initio study of relaxation and electronic structure of lithium oxide slabs
-
Lichanot A, Gelize M, Larrieu C, Pisani C (1991) Hartree-Fock ab initio study of relaxation and electronic structure of lithium oxide slabs. J Phys Chem Solids 52: 1155-1164
-
(1991)
J Phys Chem Solids
, vol.52
, pp. 1155-1164
-
-
Lichanot, A.1
Gelize, M.2
Larrieu, C.3
Pisani, C.4
-
21
-
-
11644266970
-
Electronic population analysis on LCAO-MO molecular wave functions. I
-
Mulliken RS (1955 a) Electronic population analysis on LCAO-MO molecular wave functions. I. J Chem Phys 23: 1833-1840
-
(1955)
J Chem Phys
, vol.23
, pp. 1833-1840
-
-
Mulliken, R.S.1
-
22
-
-
36849130718
-
Electronic population analysis on LCAO-MO molecular wave functions. II. Overlap populations, bond orders and covalent bond energies
-
Mulliken RS (1955b) Electronic population analysis on LCAO-MO molecular wave functions. II. Overlap populations, bond orders and covalent bond energies. J Chem Phys 23: 1841-1846
-
(1955)
J Chem Phys
, vol.23
, pp. 1841-1846
-
-
Mulliken, R.S.1
-
23
-
-
36849131261
-
Electronic population analysis on LCAO-MO molecular wave functions. III. Effects ofhybridization on overlap and gross AO populations
-
Mulliken RS (1955c) Electronic population analysis on LCAO-MO molecular wave functions. III. Effects ofhybridization on overlap and gross AO populations. J Chem Phys 23: 2338-2342
-
(1955)
J Chem Phys
, vol.23
, pp. 2338-2342
-
-
Mulliken, R.S.1
-
24
-
-
0041555242
-
Electronic population analysis on LCAO-MO molecular wave functions. IV. Bonding and antibonding in LCAO and valence-bond theories
-
Mulliken RS (1955d) Electronic population analysis on LCAO-MO molecular wave functions. IV. Bonding and antibonding in LCAO and valence-bond theories. J Chem Phys 23: 2343-2346
-
(1955)
J Chem Phys
, vol.23
, pp. 2343-2346
-
-
Mulliken, R.S.1
-
26
-
-
0001058172
-
Ab initio Hartree-Fock study of tetragonal and cubic phases of zirconium dioxide
-
Orlando R, Pisani C, Roetti C, Stefanovich E (1992) Ab initio Hartree-Fock study of tetragonal and cubic phases of zirconium dioxide. Phys Rev B 45: 592-601
-
(1992)
Phys Rev B
, vol.45
, pp. 592-601
-
-
Orlando, R.1
Pisani, C.2
Roetti, C.3
Stefanovich, E.4
-
28
-
-
0002562814
-
The refined structure of orthorhombic metaboric acid
-
Peters CR, Milberg ME (1964) The refined structure of orthorhombic metaboric acid. Acta Crystallogr 17: 229-234
-
(1964)
Acta Crystallogr
, vol.17
, pp. 229-234
-
-
Peters, C.R.1
Milberg, M.E.2
-
29
-
-
0000798783
-
Hartree-Fock Ab Initio Treatment of Crystalline Systems
-
Springer-Verlag
-
Pisani C, Dovesi R, Roetti C (1988) Hartree-Fock Ab Initio Treatment of Crystalline Systems (Lecture Notes in Chemistry 48), Springer-Verlag
-
(1988)
Lecture Notes in Chemistry
, vol.48
-
-
Pisani, C.1
Dovesi, R.2
Roetti, C.3
-
32
-
-
0009928640
-
The structure chemistry of the borates
-
Muetterties EL (ed), John Wiley & Sons, Chaper 3
-
Ross VF, Edwards (1967) The structure chemistry of the borates. In: Muetterties EL (ed), The Chemistry of Boron and its Com-pounds. John Wiley & Sons, Chaper 3
-
(1967)
The Chemistry of Boron and Its Com-pounds
-
-
Ross, V.F.1
Edwards2
-
34
-
-
6244238791
-
Quantum chemical calculations to model borate glass electronic structure and properties
-
Pye LD, Frechett VD. Kreidl NJ (eds) Plenum
-
Snyder LC (1978) Quantum chemical calculations to model borate glass electronic structure and properties. In: Pye LD, Frechett VD. Kreidl NJ (eds) Borate Glasses: Structure, Properties, Applications. Plenum, pp 151-165
-
(1978)
Borate Glasses: Structure, Properties, Applications
, pp. 151-165
-
-
Snyder, L.C.1
-
38
-
-
0000379980
-
3: Part I. New interatomic potentials, crystalline phases and predicted polymorphs
-
3: part I. New interatomic potentials, crystalline phases and predicted polymorphs. J Phys C 7: 8659-8692
-
(1995)
J Phys C
, vol.7
, pp. 8659-8692
-
-
Takada, A.1
Catlow, C.R.A.2
Price, G.D.3
-
39
-
-
0000379979
-
3: Part II. Molecular dynamics simulations of vitreous structures
-
3: part II. Molecular dynamics simulations of vitreous structures. J Phys C 7:8693-8722
-
(1995)
J Phys C
, vol.7
, pp. 8693-8722
-
-
Takada, A.1
Catlow, C.R.A.2
Price, G.D.3
-
40
-
-
0001626487
-
The crystal structure of magnesium pyroborate
-
Takeuchi Y (1952) The crystal structure of magnesium pyroborate. Acta Crystallogr 5: 574-581
-
(1952)
Acta Crystallogr
, vol.5
, pp. 574-581
-
-
Takeuchi, Y.1
-
42
-
-
0022128712
-
An application of MN-DO calculation to borate polyhedra
-
Uchida N, Maekawa T, Yokokawa T (1985) An application of MN-DO calculation to borate polyhedra. J Non-Cryst Solids 74:25-36
-
(1985)
J Non-Cryst Solids
, vol.74
, pp. 25-36
-
-
Uchida, N.1
Maekawa, T.2
Yokokawa, T.3
-
45
-
-
0000476376
-
The precise structure of orthorhombic acid
-
Zachariasen WH (1954) The precise structure of orthorhombic acid. Acta Crystallogr 7: 305-310
-
(1954)
Acta Crystallogr
, vol.7
, pp. 305-310
-
-
Zachariasen, W.H.1
-
46
-
-
0001695618
-
The crystal structure of cubic metaboric acid
-
Zachariasen WH (1963 a) The crystal structure of cubic metaboric acid. Acta Crystallogr 16: 380-384
-
(1963)
Acta Crystallogr
, vol.16
, pp. 380-384
-
-
Zachariasen, W.H.1
-
47
-
-
0001695617
-
The crystal structure of monoclinic metaboric acid
-
Zachariasen WH (1963b) The crystal structure of monoclinic metaboric acid. Acta Crystallogr 16: 385-389
-
(1963)
Acta Crystallogr
, vol.16
, pp. 385-389
-
-
Zachariasen, W.H.1
-
48
-
-
0022212762
-
Molecular mimicry of the geometry and charge density distribution of polyanions in borate minerals
-
Zhang ZG, Boisen MB Jr., Finger LW, Gibbs GV (1985) Molecular mimicry of the geometry and charge density distribution of polyanions in borate minerals. Am Mineral 70: 1238-1247
-
(1985)
Am Mineral
, vol.70
, pp. 1238-1247
-
-
Zhang, Z.G.1
Boisen Jr., M.B.2
Finger, L.W.3
Gibbs, G.V.4
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