Extension of semiempirical methods to simulation of surfaces

[1]  Michael C. Zerner,et al.  An intermediate neglect of differential overlap technique for spectroscopy: Pyrrole and the azines , 1973 .

[2]  L. Bloomfield,et al.  Calculations of the binding energies and structures of sodium chloride clusters and cluster ions , 1991 .

[3]  Karl Jug,et al.  SINDO1. A semiempirical SCF MO method for molecular binding energy and geometry I. Approximations and parametrization , 1980 .

[4]  Michael J. S. Dewar,et al.  Ground states of molecules. XXV. MINDO/3. Improved version of the MINDO semiempirical SCF-MO method , 1975 .

[5]  A. M. Dobrotvorskii,et al.  The Quasi‐Molecular Large Unit Cell Model in the Theory of Deep Levels in Imperfect Crystals: Point Defects in Graphitic Boron Nitride , 1974 .

[6]  G. Pacchioni,et al.  Molecular orbital cluster model study of bonding and vibrations of CO adsorbed on MgO surface , 1992 .

[7]  H. Freund,et al.  Adsorption on ordered surfaces of ionic solids and thin films : proceedings of the 106th WE-Heraeus Seminar, Bad Honnef, Germany, February 15-18, 1993 , 1993 .

[8]  K. Jug,et al.  Application of SINDO1 to sulphur compounds , 1987 .

[9]  Eamonn F. Healy,et al.  Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model , 1985 .

[10]  Gerald Geudtner,et al.  Treatment of hydrogen bonding in SINDO1 , 1993, J. Comput. Chem..

[11]  G. Pacchioni,et al.  Cluster Models for Surface and Bulk Phenomena , 1992 .

[12]  Karl Jug,et al.  Development and parametrization of sindo1 for second‐row elements , 1987 .

[13]  G. Pacchioni,et al.  Adsorption and Reaction of CO and CO2 at the Surface and Defect Sites of MgO and NiO , 1993 .

[14]  P. Ziemann,et al.  Mass spectrometric study of MgO clusters produced by the gas aggregation technique , 1991 .

[15]  K. Jug,et al.  Application of SINDO1 to organo‐transition metal compounds , 1992 .

[16]  T. Bredow,et al.  Theoretical investigations on adsorption at ion crystal surfaces , 1993 .

[17]  V. A. Lovchikov,et al.  Large unit cell calculations of solids in the CNDO approximation , 1977 .

[18]  N. Rösch,et al.  Charge separation and covalent bonding in metal oxide surfaces: A local density functional study on the MgO(001) surface , 1994 .

[19]  Thomas Bredow,et al.  Theoretical investigation of water adsorption at rutile and anatase surfaces , 1995 .

[20]  Michael C. Zerner,et al.  Removal of core orbitals in ‘valence orbital only’ calculations , 1972 .

[21]  K. Jug,et al.  Treatment of anions in SINDO1 , 1987 .

[22]  D. F. Ogletree,et al.  The State of Surface Structural Chemistry Theory, Experiment and Results , 1989 .

[23]  C. Ochsenfeld,et al.  An ab initio investigation of clusters NanCln , 1992 .

[24]  P. Ziemann,et al.  Stabilities and structures of gas phase MgO clusters , 1991 .

[25]  M. Dewar,et al.  Ground States of Molecules. 38. The MNDO Method. Approximations and Parameters , 1977 .

[26]  V. A. Lovchikov,et al.  Development of Sindo1 for Extended Systems , 1992 .

[27]  I. Zilberberg,et al.  NDDO/MC: A new semiempirical SCFMO method for transition metal complexes , 1992 .

[28]  K. Jug,et al.  Consistent parametrization of semiempirical MO methods , 1992 .

[29]  T. Bredow,et al.  SINDO1 study of photocatalytic formation and reactions of OH radicals at anatase particles , 1995 .

[30]  R. Orlando,et al.  Ab initio Embedded-Cluster Models of Local Defects in Crystals , 1992 .

[31]  Joachim Sauer,et al.  Molecular models in ab initio studies of solids and surfaces: from ionic crystals and semiconductors to catalysts , 1989 .

[32]  Gerald Geudtner,et al.  Binding energies and bond distances of ion crystal clusters , 1993 .

[33]  V. Staemmler Quantum Chemical ab initio Calculations for the Adsorption of Small Molecules on NiO(100) , 1993 .

[34]  L. Bloomfield,et al.  Experimental and theoretical studies of the structure of alkali halide clusters , 1991 .

[35]  Thomas Bredow,et al.  Cluster simulation of bulk properties for stoichiometric and non-stoichiometric rutile , 1994 .

[36]  W. Thiel,et al.  Extension of the MNDO formalism tod orbitals: Integral approximations and preliminary numerical results , 1992 .

[37]  T. P. Martin Alkali halide clusters and microcrystals , 1983 .

[38]  Karl Jug,et al.  On the development of semiempirical methods in the MO formalism , 1969 .

[39]  M. Kappes,et al.  Ab initio studies of small sodium–sodium halide clusters, NanCln and NanCln−1 (n≤4) , 1992 .

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

[41]  Walter Thiel,et al.  Extension of MNDO to d Orbitals: Parameters and Results for the Halogens , 1992 .

[42]  Neumann,et al.  Molecular adsorption on oxide surfaces: Electronic structure and orientation of NO on NiO(100)/Ni(100) and on NiO(100) as determined from electron spectroscopies and ab initio cluster calculations. , 1991, Physical review. B, Condensed matter.

[43]  Karl Jug,et al.  On the rotational invariance of the fock equations in indo methods using d functions , 1985 .

[44]  R. A. Evarestov,et al.  The translational symmetry in the molecular models of solids , 1975 .

[45]  R. Evarestov,et al.  The Electronic Structure of Copper Oxide Crystalline Compounds. I. LUC-CNDO Approach to the Electronic Structure of Cu2O and CuO Crystals , 1990 .

[46]  Karl Jug,et al.  Semiempirical Molecular Orbital Calculations and Molecular Energies. A New Formula for the β Parameter , 1973 .

[47]  K. Jug,et al.  Application of SINDO1 to phosphorus compounds , 1988 .

[48]  K. Jug,et al.  Application of SINDO1 to chlorine and sodium compounds , 1987 .

[49]  Karl Jug,et al.  Extension of SINDO1 to transition metal compounds , 1992 .

[50]  Walter Thiel,et al.  Beyond the MNDO model: Methodical considerations and numerical results , 1993, J. Comput. Chem..

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

[52]  N. Rösch,et al.  On the evolution of cluster to bulk properties: a theoretical LCGTO-LDF study of free and coordinated Nin clusters (n=6-147) , 1994 .

[53]  J. Stewart Optimization of parameters for semiempirical methods I. Method , 1989 .

[54]  R. Evarestov,et al.  The Electronic Structure of Copper Oxide Crystalline Compounds. II. Chemical Bonding in Copper–Oxygen Crystals† , 1990 .