Requirements for activation of surface oxygen atoms in MgO using the Laplacian of the electron density

[1]  P. F. Zhou,et al.  Topological definition of crystal structure: determination of the bonded interactions in solid molecular chlorine , 1995 .

[2]  V. Saunders,et al.  Crystal field effects on the topological properties of the electron density in molecular crystals: The case of urea , 1994 .

[3]  R. Bader,et al.  A topological definition of a Wigner–Seitz cell and the atomic scattering factor , 1994 .

[4]  J. Murgich,et al.  Ab-Initio Calculation of the Charge Topology of the Oxygen Active Site of the (001) Surface of Pure and Doped MgO , 1994 .

[5]  Báder.  Principle of stationary action and the definition of a proper open system. , 1994, Physical review. B, Condensed matter.

[6]  F. Ruette,et al.  Ab initio MCSCF MO calculation of the charge topology in hydrogen abstraction from methane by magnesium oxide and lithium monoxide molecules , 1993 .

[7]  J. Poblet,et al.  Laplacian of charge density for binuclear complexes : terminal vs bridging carbonyls , 1993 .

[8]  M. Eberhart,et al.  Bonding-property relationships in intermetallic alloys , 1993 .

[9]  Roberto Dovesi,et al.  ON THE ELASTIC PROPERTIES OF LITHIUM, SODIUM AND POTASSIUM OXIDE - AN AB INITIO STUDY , 1991 .

[10]  Yanagisawa,et al.  Oxygen-isotope exchange between CO adsorbate and MgO surfaces. , 1990, Physical review. B, Condensed matter.

[11]  Roberto Dovesi,et al.  Hartree Fock Ab Initio Treatment of Crystalline Systems , 1988 .

[12]  A. Anderson,et al.  Methyl radical formation over lithium-doped magnesium oxide. Molecular orbital theory , 1988 .

[13]  R. Bader,et al.  Prediction of the structures of hydrogen-bonded complexes using the laplacian of the charge density , 1988 .

[14]  C. Pisani,et al.  The MgO(110) surface and CO adsorption thereon. II. CO adsorption , 1987 .

[15]  R. Dovesi,et al.  The MgO(110) surface and CO adsorption thereon. I. Clean (110) surface , 1987 .

[16]  Yanagisawa,et al.  Trapping and oxidation of CO at surface step sites of MgO. , 1987, Physical review. B, Condensed matter.

[17]  R. Orlando,et al.  Co adsoprtion on MgO crystals: Hartree-fock calculations for regular adlayers on a (001) lattice plane , 1987 .

[18]  R. Dovesi,et al.  AB initio Hartree-Fock study of the MgO(001) surface , 1986 .

[19]  R. Dovesi,et al.  Electronic structure and stability of different crystal phases of magnesium oxide. , 1986, Physical review. B, Condensed matter.

[20]  R. Dovesi.  Ab initio Hartree-Fock extended basis set calculation of the electronic structure of crystalline lithium oxide , 1985 .

[21]  E. Colbourn,et al.  A theoretical study of co chemisorption at {001} surfaces of non-defective and doped MgO , 1984 .

[22]  P. Tasker,et al.  The structure and properties of the stepped surfaces of MgO and NiO , 1984 .

[23]  W. Berndt,et al.  A LEED study of the MgO (100) surface: identification of a finite rumple , 1982 .

[24]  Friedrich Biegler-König,et al.  Calculation of the average properties of atoms in molecules. II , 1982 .

[25]  E. Colbourn,et al.  Theoretical aspects of H2 and CO chemisorption on MgO surfaces , 1982 .

[26]  E. Paukshtis,et al.  Determination of the strength of aprotic acidic centers on catalyst surfaces from the IR spectra of adsorbed carbon monoxide , 1981 .

[27]  H. Bilz,et al.  Charge deformation and geometric relaxation at the (001) MgO surface , 1979 .

[28]  C. Kinniburgh.  A LEED study of MgO(100). III. Theory at off-normal incidence , 1975 .

[29]  Michael J. Frisch,et al.  Toward a systematic molecular orbital theory for excited states , 1992 .

[30]  E. Colbourn,et al.  Computer simulation of defects and reactions at oxide surfaces , 1992 .

[31]  M. Eberhart,et al.  Towards a chemistry of cohesion and adhesion , 1991 .

[32]  R. Bader.  Atoms in molecules : a quantum theory , 1990 .

[33]  G. Spoto,et al.  Dipole coupling and chemical shifts of CO and NO adsorbed on oxides and halides with rock-salt structure , 1985 .

[34]  H. Hattori,et al.  Temperature-programmed desorption study of carbon monoxide adsorbed on magnesium oxide , 1983 .

[35]  A. Zecchina,et al.  Reflectance spectra of carbon monoxide adsorbed on alkaline earth oxides , 1978 .

[36]  M. G. Lofthouse,et al.  Reflectance spectra of surface states in magnesium oxide and calcium oxide , 1975 .

[37]  M. Folman,et al.  Infra-red spectra and spectral shifts of CO adsorbed on evaporated alkali-halides. Part 1.—Films of sodium salts , 1969 .