-
1
-
-
0033900215
-
MSINDO Study of the Adsorption of Water Molecules at Defective MgO(100) Surfaces
-
Ahlswede, B., Homann, T. and Jug, K., "MSINDO Study of the Adsorption of Water Molecules at Defective MgO(100) Surfaces," Surf. Sci., 445, 49 (2000).
-
(2000)
Surf. Sci.
, vol.445
, pp. 49
-
-
Ahlswede, B.1
Homann, T.2
Jug, K.3
-
3
-
-
36749121049
-
Description of Diatomic Molecules Using One Electron Configuration Energies with Two-Body Interactions
-
Anderson, A. B. and Hoffmann, R., "Description of Diatomic Molecules Using One Electron Configuration Energies with Two-Body Interactions," J. Chem. Phys., 60, 4271 (1974).
-
(1974)
J. Chem. Phys.
, vol.60
, pp. 4271
-
-
Anderson, A.B.1
Hoffmann, R.2
-
4
-
-
0346715167
-
Silver Clusters in the Cages of Zeolites. A Quantum Chemical Study
-
Brandle, M. and Calzaferri, G., "Silver Clusters in the Cages of Zeolites. A Quantum Chemical Study," Helv. Chim. Acta, 20, 783 (1994).
-
(1994)
Helv. Chim. Acta
, vol.20
, pp. 783
-
-
Brandle, M.1
Calzaferri, G.2
-
5
-
-
0039744955
-
Molecular Geometries by the Extended Huckel Molecular Orbital Method
-
Calzaferri, G., Forss, L. and Kamber, I., "Molecular Geometries by the Extended Huckel Molecular Orbital Method," J. Phys. Chem., 93, 5366 (1989).
-
(1989)
J. Phys. Chem.
, vol.93
, pp. 5366
-
-
Calzaferri, G.1
Forss, L.2
Kamber, I.3
-
6
-
-
0010832345
-
QCPE Program QCMP116
-
Calzaferri, G. and Brandle, M., "QCPE Program QCMP116," QCPE Bulletin, 12, 73 (1992).
-
(1992)
QCPE Bulletin
, vol.12
, pp. 73
-
-
Calzaferri, G.1
Brandle, M.2
-
8
-
-
0000690491
-
Ab Initio Hartree-Fock Study of the MgO(001) Surface
-
Causa, M., Dovesi, R., Pisani, C. and Roetti, C., "Ab Initio Hartree-Fock Study of the MgO(001) Surface," Surf. Sci., 175, 551 (1986).
-
(1986)
Surf. Sci.
, vol.175
, pp. 551
-
-
Causa, M.1
Dovesi, R.2
Pisani, C.3
Roetti, C.4
-
9
-
-
0003389735
-
Ab Initio Based Classical Electrostatic Potentials for the Interaction between Molecules and Surfaces
-
Chacon-Taylor, M. R. and McCarthy, M. I., "Ab Initio Based Classical Electrostatic Potentials for the Interaction Between Molecules and Surfaces," J. Phys. Chem., 100, 7610 (1996).
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 7610
-
-
Chacon-Taylor, M.R.1
McCarthy, M.I.2
-
10
-
-
0347975215
-
-
Ph.D. Thesis, Inst. of Phys. Chem. of Romanian Acad., Bucharest
-
Chihaia, V., Ph.D. Thesis, Inst. of Phys. Chem. of Romanian Acad., Bucharest (1999).
-
(1999)
-
-
Chihaia, V.1
-
11
-
-
0001496672
-
Water Adsorption and Dissociation on NaCl Surfaces
-
Dai, D. J., Peters, S. J. and Erring, G. E., "Water Adsorption and Dissociation on NaCl Surfaces," J. Phys. Chem., 99, 10299 (1995).
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 10299
-
-
Dai, D.J.1
Peters, S.J.2
Erring, G.E.3
-
12
-
-
0001563697
-
Ab-Initio Study of Hydrogen Dissociation at a Surface Divacancy on the (001) MgO Surface
-
Dercole, A. and Pisani, C., "Ab-Initio Study of Hydrogen Dissociation at a Surface Divacancy on the (001) MgO Surface," J. Chem. Phys., 111, 9743 (1999).
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 9743
-
-
Dercole, A.1
Pisani, C.2
-
13
-
-
0003599949
-
-
Univ. of Torino, Torino
-
Dovesi, R., Saunders, V. R., Roetti, C., Causa, M., Harrison, N. M., Orlando, R. and Apra, E., "CRYSTAL 95 User's Manual," Univ. of Torino, Torino (1996).
-
(1996)
CRYSTAL 95 User's Manual
-
-
Dovesi, R.1
Saunders, V.R.2
Roetti, C.3
Causa, M.4
Harrison, N.M.5
Orlando, R.6
Apra, E.7
-
14
-
-
0000593823
-
Adsorption of Organo-Rhodium Species on Metal-Oxide Surfaces: Theoretical Aspects
-
Halet, J. F. and Hoffmann, R., "Adsorption of Organo-Rhodium Species on Metal-Oxide Surfaces: Theoretical Aspects," J. Am. Chem. Soc., 111, 3548 (1989).
-
(1989)
J. Am. Chem. Soc.
, vol.111
, pp. 3548
-
-
Halet, J.F.1
Hoffmann, R.2
-
15
-
-
0346927956
-
An Extended Huckel Theory. I. Hydrocarbons
-
Hoffmann, R., "An Extended Huckel Theory. I. Hydrocarbons," J. Chem. Phys., 39, 1397 (1963).
-
(1963)
J. Chem. Phys.
, vol.39
, pp. 1397
-
-
Hoffmann, R.1
-
17
-
-
0006729091
-
Barium Titanate Thin Films Prepared on MgO(001) Substrates by Coating-Pyrolysis Process
-
Kim, S. and Kwon, O.-Y., "Barium Titanate Thin Films Prepared on MgO(001) Substrates by Coating-Pyrolysis Process," Korean J. Chem. Eng., 16, 40 (1999).
-
(1999)
Korean J. Chem. Eng.
, vol.16
, pp. 40
-
-
Kim, S.1
Kwon, O.-Y.2
-
18
-
-
0000658088
-
Dissociative Adsorption of Hydrogen Molecule on MgO Surfaces Studied by Density-Functional Method
-
Kobayashi, H., Salahub, D. R. and Ito, T., "Dissociative Adsorption of Hydrogen Molecule on MgO Surfaces Studied by Density-Functional Method," J. Phys. Chem., 98, 5487 (1994).
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 5487
-
-
Kobayashi, H.1
Salahub, D.R.2
Ito, T.3
-
19
-
-
0009237858
-
The Influence of Defect Nature on Catalytic Performance of Li, Na-Doped MgO, CaO and SrO in the Oxidative Coupling of Methane
-
Maksimov, N. G., Selyutin, G. E., Anshits, A. G., Kondratenko, E. V. and Roguleva, V. G., "The Influence of Defect Nature on Catalytic Performance of Li, Na-Doped MgO, CaO and SrO in the Oxidative Coupling of Methane," Catal. Today, 42, 279 (1998).
-
(1998)
Catal. Today
, vol.42
, pp. 279
-
-
Maksimov, N.G.1
Selyutin, G.E.2
Anshits, A.G.3
Kondratenko, E.V.4
Roguleva, V.G.5
-
20
-
-
33748606013
-
Adsorbate-Substrate and Adsorbate-Adsorbate Interactions of Na and K Adlayers on Al(111)
-
Neugebauer, N. and Schefler, M., "Adsorbate-Substrate and Adsorbate-Adsorbate Interactions of Na and K Adlayers on Al(111)," Phys. Rev. B, 46, 16067 (1992).
-
(1992)
Phys. Rev. B
, vol.46
, pp. 16067
-
-
Neugebauer, N.1
Schefler, M.2
-
21
-
-
84930679260
-
Structural, Vibrational and Electronic Properties of a Crystalline Hydrate from Ab Initio Periodic Hartree-Fock Calculations
-
Ojamae, L., Hermansson, K., Pisani, C., Causa, M. and Roetti, C., "Structural, Vibrational and Electronic Properties of a Crystalline Hydrate from Ab Initio Periodic Hartree-Fock Calculations," Acta Cryst. B, 50, 268 (1994).
-
(1994)
Acta Cryst. B
, vol.50
, pp. 268
-
-
Ojamae, L.1
Hermansson, K.2
Pisani, C.3
Causa, M.4
Roetti, C.5
-
22
-
-
0346714458
-
Coadsorption of Carbon Monoxide and Hydrogen on the Ni(100) Surface: A Theoretical Investigation of Site Preference and Surface Bonding
-
Schiott, B., Li, J., Hoffmann, R. and Proserpio, D. M., "Coadsorption of Carbon Monoxide and Hydrogen on the Ni(100) Surface: A Theoretical Investigation of Site Preference and Surface Bonding," J. Phys. Chem., 94, 1554 (1990).
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 1554
-
-
Schiott, B.1
Li, J.2
Hoffmann, R.3
Proserpio, D.M.4
-
24
-
-
0004033098
-
-
Interscience Pub., New York
-
Wyckoff, R. W. G., "Crystal Structures. Vol. 1," Interscience Pub., New York (1931).
-
(1931)
Crystal Structures
, vol.1
-
-
Wyckoff, R.W.G.1
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