**HYDROGEN (Z=1)**

LiH historical paper, 1984 [1]; comparison of wf [2]

LiH surface [3]

MgH structural and electronic properties [4]

LiO HO Structural, vibrational and electronic properties [5]

Mg(OH) brucite weakly bonded layer structure [6]

H on Graphite: ab initio versus semi-empirical results [7]

H on Beryllium: interaction between H monolayer and Be slabs [8]

H on Diamond (111) surface: periodic MINDO/3 study [9] [10]

H interaction with O vacancy at the MgO surface: embedded cluster study [11]

Hydrogen dissociation at a surface divacancy on the (001) MgO surface [12]

Polyacetylenes -(CHCH)- [13]

Urea HNCO [14]

A search for a strong physisorption site for H in Li-doped porous carbon [15]

An*ab initio*periodic study of acidic chabazite as a candidate for dihydrogen storage [16]

**HELIUM (Z=2)**

He in silica sodalite [17]

**LITHIUM (Z=3)**

LiH historical paper, 1984 [1]

Properties of simple metals beyond LDA approximation of DFT [18]

LiO historical paper, 1985 [19]

Lithium: ECP, comparison to all-electron results (1989) [20]

Li Electron Momentum Distribution in metallic Lithium [21]

A density functional study of lithium bulk and surfaces [22]

Li: magnetic description of metals in term of interstitial MO [23]

Li dopant in NiO [24]

Li dopant in MgO: hydrogen abstraction from methane [25]

Li trapped-hole centre in MgO [26]

Li intercalation in TiS [27]

LiH comparison of wf [2]

LiH surface [3]

LiH chain: electron correlations in polymers [28]

LiOHHO: structural, vibrational and electronic properties [5]

LiOH: structural, vibrational and electronic properties [29]

LiO (NaO, KO) elastic properties [30]

LiO surface relaxation and electronic structure [31]

LiO (110) surface: basis set effects [32]

LiO interaction of hydrogen isotopes with defects [33]

LiS (and NaS) elastic properties [34]

LiS (and NaS) scattering properties [35], [36]

LiS relaxation and electronic structure of surfaces [37]

LiS NaS MgS: effect of a posteriori DF correction energy on physical properties [38]

LiN: bulk properties [39]; autocorrelation function [40]

LiN, LiS: high pressure phases in the systems LiN, NaN, LiS and NaS [41]

LiN: Investigation of the possible ternary nitrides in the system LiN/NaN [42]

LiN:Quadrupole coupling assignements by ab-initio calculation of electric field gradients [43]

LiF perturbed cluster study of neutral defects [44]

LiF: CO adsorption on .. [45], [46]

N and HF vibrations on LiF(001): the effect of surface coverage [47]

LiF: Li vacancy in LiF - supercell vs embedded cluster study [48]

LiF:F center in LiF - huperfine interaction [49]

LiF, LiCl (NaF NaCl KF KCl) structural properties [50]

LiF, LiCl (NaF NaCl KF KCl) cohesive properties of alkali halides [51]

LiF: surface electronic structure of stoichiometric and defective surfaces [52]

LiCl ... thermodynamics and mechanism of the B1-B2 phase transition in group-I halides and group-II oxides [53]

LiF LiCl LiBr LiI (Na.. K..) DF study of alkali halides [54]

LiF: finite field perturbation method for calculating the dielectric constant of periodic systems [55]

LiF: Determination of the macroscopic electric susceptibilities from the microscopic (hyper)polarizabilities , and [56]

LiF: Evolution of the (hyper)polarizability with the size and periodicity of the system. A model investigation from LiF molecule to the LiF 3D crystal [57]

LiBr LiI .. : ground state properties of heavy alkali halides [58]

LiMnO electronic structure of monoclinic phase [59]

LiTiO lithium insertion in oxides [60]

Li (and Na) diffusion in TiO [61]

Li (and Na) - trapped-hole centres in MgO, CaO, SrO [62]

LiNiO: hole doping in .. [63]

Ab initio study of MoS and Li adsorbed on the (100) face of MoS [64]

LiVO: studies of atomic displacements in .. [65]

Cation (H, Li, Na, K) selectivity in alkali-exchanged chabazite [66]

LiAlSiO, petalite: Quadrupole coupling assignements by ab-initio calculation of electric field gradients [43]

A search for a strong physisorption site for H in Li-doped porous carbon [15]

Charge-density analysis of spodumene (LiAlSi2O), from ab initio Hartree-Fock calculations [67]

Structural and electronic properties of LiBO [68]

Electric field gradient calculations for LiTiS and comparison with Li-7 NMR results [69]

Ab initio study of Li+ diffusion paths in the monoclinic Li0.5CoO intercalate [70]

Electronic and magnetic properties of a hexanuclear ferric wheel [71]

Ab initio correlation approach to a ferric wheel (LiFe(OCH)(12)-(dbm)(6)] PF [72]

Periodic Hartree-Fock and density functional theory calculations for Li-doped polyacetylene chains [73]

Ionic conductivity of LiBO /citeislam2006

Electronic properties of compounds of the LiO-BO system [74] [75]

Ab initio prediction of the low-temperature phase diagrams in the systems KBr–NaBr, KX–RbX, and LiX–RbX (X=Cl,Br)a [76]

**BERYLLIUM (Z=4)**

Be (metal) historical papers (1982) [77] [78] [79]

Properties of simple metals beyond LDA approximation of DFT [18]

Beryllium slabs [80]; H monolayer on Beryllium slabs [8]

Be (and Ca) dopant in MgO [81]

BeH chain: electron correlations in polymers [28] Be and BeO electronic structure: benchmark EMS measurements and LCAO calculations [82]

BeO structural and electronic properties [83] [84]

BeO: finite field perturbation method for calculating the dielectric constant of periodic systems [55]

Ab initio determination of the electronic structure of beryllium-, aluminum-, and magnesium-nitrides: A comparative study [85]

-BeN: Direct wide gap material [86] ZnO and BeO: Polarization properties through the Berry phase and Wannier functions approaches [87]

ZnO and BeO: Performance of various hamiltonians in the study of the piezoelectric properties [88]

Ab initio Hartree-Fock study and charge density analysis of beryl (AlBeSiO) [89]

**BORON (Z=5)**

BN historical paper (1980): ground state properties of hexagonal [90] and cubic phase [91]

BN:Quadrupole coupling assignements by ab-initio calculation of electric field gradients [43]

BN Compton profiles: LDA calculation in hexagonal phase [92]

BN Compton profiles and polarizability [93]

BN Visualizing covalency and multiple bonds in terms of the electronic single-particle density matrix [94]

BP ECP calculation of III-V semiconductors properties [95]

BN: comparison between Kohn-Sham and Hartree-Fock properties [96] [97]

TiB: structure, equation of state and elastic properties [98]

Periodic ab initio calculations of orthoboric acid [99]

The topology of the Electron density in ionic materials. 4. The danburite (CaBSiO) case [100]

BO:Quadrupole coupling assignements by ab-initio calculation of electric field gradients [43]

Comparison of small size alumino- and borosilicates optimised by periodic Hartree-Fock [101]

Structural and electronic properties of LiBO [68]

Comparison of trigonal BO structures with high and low space-group symmetry [102]

Electronic properties of compounds of the LiO-BO system [74] [75]

Electronic structure of boron-interstitial clusters in silicon [103]

**CARBON (Z=6)**

Diamond: historical paper (1980) [104]

Diamond: ECP, comparison to all-electron results [20]

Diamond: Compton profiles and polarizability [93]

Diamond: comparison between Kohn-Sham and Hartree-Fock properties [96] [97]

Diamond: dynamic polarizability and dielectric constant [105]

Graphite: historical paper (1980) [90]

H on Graphite [7]

Graphite interpretation of STM images [106]

Electronic structure and magnetic properties of graphitic ribbons [107]

C impurities in Si [108] [109] [110]

C dopant in MgO: convergence properties of the supercell approach [111]

Carbonates: MgCO magnesite [112][113]; CaCO calcite [113]

Carbide: SiC [95]

Possibility for the electrical activation of the carbon antisite by hydrogen in SiC [114]

CN, SiN, GeN: Origin of the low compressibility in hard nitride spinels [115]

Orthorhombic intermediate state in the zinc blende to rocksalt transformation path of SiC at high pressure [116]

Correlation between the antisite pair and the center in SiC [117]

The carbon analogues of type-I silicon clathrates [118]

Polyacetylenes -(CHCH)- [13]

Urea HNCO [14]

Vitamin C: experimental and theoretical study of charge density [119]

Sodium-intercalated fullerites CNa and CNa [120]

Magnetic properties of polymerized C-60: The influence of defects and hydrogen [121]

A search for a strong physisorption site for H in Li-doped porous carbon [15]

Theoretical study of the mechanism of dry oxidation of 4H-SiC [122]

Possibility for the electrical activation of the carbon antisite by hydrogen in SiC [114]

**NITROGEN (Z=7)**

BN historical paper (1980): ground state properties of hexagonal [90] and cubic phase [91]

LiN bulk properties [39]; autocorrelation function [40]

BN Compton profiles: LDA calculation in hexagonal phase [92]

BN Compton profiles and polarizability [93]

BN: comparison between Kohn-Sham and Hartree-Fock properties [96] [97]

-BeN: Direct wide gap material [86]

SiN, GaN high pressure phase transition: a comparative study of HF and DF [123]

Compressibility and thermal expansion of cubic silicon nitride [124]

Theoretical study of the electronic structure of the SiN(0001) surface [125]

Thermal expansion of spinel-type SiN [126]

CN, SiN, GeN: Origin of the low compressibility in hard nitride spinels [115]

AlN: non polar surfaces, zinc blend (110) and Wurtzite (100)

Periodic ab-initio study of the electronic structure of -AlOO and AlN(w) surfaces based on localized Wannier functions [127]

NaNO: NO desorption following excitation of the band of the nitrate anion [128]

NaNO: investigations of laser-desorption mechanisms [129]

Polysulphur nitride (SN): 1D [130]; inter chain interactions (3D) [131]

Urea HNCO [14]; topological properties of charge density [132]

Polysulphur nitride (SN), Urea HNCO, Thiourea:

Quadrupole coupling assignements by ab-initio calculation of electric field gradients [43,133]

A model study for the breaking of N from CN within DFT [134]

Theoretical investigation of nitrogen substitution in cubic zirconia [135]

**OXYGEN (Z=8)**

See under the combined element entry

LiO [30] [31] [84] [19] [32] [33]

BeO [83] [84]

NaO [30] [84]

KO [30]

MgO [136] [137] [138] [139] [140] [141] [142] [143] [144] [145] [146] [147]

MgO doped with Li [25] [26]

MgO doped with Be and Ca [81]

Mgo/Ag interface structure [148] [149]

MgO/NiO [150] [151] [152]

MgO/NiO film [153]

MgO/MnO [154]

Adsorption of CO on MgO [155] [156] [157] [145]

Adsorption of NH on MgO [158]

AlO [159] [160] [161] [162]

Adsorption of CO on AlO [163]

Structure and dynamics of the water/MgO interface [164]

Na+(HO)(n)-MgO(100) interface - Prediction of x-ray absorption fine structure spectra [165]

H interaction with O vacancy at the surface [11]

Chemidissociation versus physisorption of water on MgO(001) [166]

SiO [167] [168] [169] [170] [171] [172]

CaO [173]

TiO [174] [175] [176]

TiO: Hartree-Fock and DF study of (110) surface, K adsorption on (100) TiO [177]

MeO (Me=Ti, V, Cr, Fe, Co, Ni) [178]

SrCuOF [179]

Adsorption of CO on TiO [180]

VO [173]

VO [177]

CrO [181]

MnO [182] [173]

MnCrO [183]

-FeO (hematite) [184]

-FeO (hematite) Interpretation of X-ray spectrum [185]

NiO [182] [173]

ZnO [186] [187] [154] [188]

CdO [189]

GeO [169]

SrO [190]

ZrO [191] [192] [193]

TiO, TiO, TiO [194]

WO [195]

LiOHHO [5]

Mg(OH) [196] [6]

MgCO [112] [113]

CaCO [113]

MgSiO [144] [197] [198]

MgSiO [199]

GaMgO [199]

MgAlO [199] [146]

MgAlSiO [200]

KNbO [201]

CaMnO [202]

Adsorption of CO on LiF [45] [46]

Urea HNCO [14]

**FLUORINE (Z=9)**

LiF perturbed cluster study of neutral defects [44]

LiF: CO adsorption on .. [45], [46]

N and HF vibrations on LiF (001): the effect of surface coverage [47]

LiF: Li vacancy in LiF (001) surface [48]

LiF, NaF, KF structural properties [50]

LiF, NaF, KF (LiCl NaCl KCl) cohesive properties of alkali halides [51]

LiF NaF KF (..Cl ..Br ..I ) DF study of alkali halides [54]

LiF: surface electronic structure of stoichiometric and defective surfaces [52]

LiF: finite field perturbation method for calculating the dielectric constant of periodic systems [55]

LiF: Determination of the macroscopic electric susceptibilities from the microscopic (hyper)polarizabilities , and [56]

HF interaction with crystalline ice [174]

Hydrogen bonding in infinite hydrogen fluoride and hydrogen chloride chains [203]

KF (ionic and semi ionic compounds) [84]

RbF RbCl RbBr RbI .. : ground state properties of heavy alkali halides [58]

NaF ..thermodynamics and mechanism of the B1-B2 phase transition in group-I halides and group-II oxides [53]

Chemical bonding in crystalline silver halides (AgF, AgCl, and AgBr): Wannier-type atomic functions approach [204]

MgF sellaite: elastic constant and chemical bonding [205]

MgF dynamic structure factors [206]

CaF electronic properties and elastic constants [207]

CaF Theoretical modeling of steps on the (111) surface [208] [209]

CaF: Photoemission from pure and electron irradiated CaF [210]

CaF: F centers optical adsorption, diffusion and binding energies [211]

Ab-initio Hartree-Fock study of Mg as a substitutional impurity in CaF [212]

Raman and infrared vibrational frequencies and elastic properties of solid BaFCl

calculated with various Hamiltonians: an ab initio study[213]

Hartree-Fock study of near-edge gap states in CaF with Na, Cl or Sr impurities [214]

FeF antiferromagnetic rutile-type [215,216]

CuF magnetic coupling in weak ferromagnet [217,218]

Electronic structure and magnetic coupling in KCuF, KCuF, and SrCuOCl low-dimensional magnetic systems [127]

-PbF electronic structure and some thermo-dynamical properties [219]

KMF (M=Mn,Fe,Co,Ni) Structural, electronic and magnetic properties [220]

KNiF perovskite - electronic and magnetic structure [221]

KCuF magnetic interactions and the co-operative Jahn-Teller effect [222]

KNiF super-exchange interaction [223]

VF (and Ti) comparative study of the two rutiles [224]

MF rutile type (M=Mn,Fe, Co, Ni) [216]

SrCuOF solute-hole interactions in high T [178]

CaF, SrF, BaF: Structural, electronic and elastic properties [225]

Ab initio studies of aluminium fluoride surfaces [226]

Electronic structure and magnetic exchange in ACuOX (A=Ca, Sr and X=F, Cl) High-T superconductor parent compounds [227]

Synthesis, structural and spectroscopic study of the donor-acceptor complexes between fluorene and D-2h cyano molecular building blocks [228]

A quantum-mechanical study of the Vinyl Fluoride adsorbed on the rutile TiO (110) surface [229]

The interpretation of the short range disorder in the Fluorene-TCNE crystal structure [230]

Electronic and magnetic properties of a hexanuclear ferric wheel [71]

Ab initio cORrelation approach to a ferric wheel (LiFe(OCH)(12)-(dbm)(6)] PF [72]

Phononvibrational frequencies and elastic properties of solid SrFCl. An ab initio study [231]

**NEON (Z=10)**

Ne in silica sodalite [17]

**SODIUM (Z=11)**

Properties of simple metals beyond LDA approximation of DFT [18]

Energetics, structure, and compressibility of NaF determined by the periodic Hartree-Fock method [232]

NaF, NaCl structural properties [50]

NaF, NaCl (LiF LiCl KF KCl) cohesive properties of alkali halides [51]

NaF NaCl NaBr NaI (Li.. K..) DF study of alkali halides [54]

NaF NaCl ..thermodynamics and mechanism of the B1-B2 phase transition in group-I halides and group-II oxides [53]

NaCl B1-B2 phase transition [233]

NaCl: comparison between Kohn-Sham and Hartree-Fock properties [96] [97]

Quantum ab initio study of acetylene adsorption on NaCl(100) [234]

NaBr NaI .. : ground state properties of heavy alkali halides [58]

NaN, NaS: high pressure phases in the systems LiN, NaN, LiS and NaS [41]

NaN: Investigation of the possible ternary nitrides in the system LiN/NaN [42]

NaO elastic properties [30] [84]

Electron momentum spectroscopy and linear combination of atomic orbitals calculation of bulk NaO [235]

NaS (and LiS) elastic properties [34]

NaS (and LiS) electronic and scattering properties [35]

NaS (LiS MgS): effect of a posteriori DF correction energy on physical properties [38]

NaNO NO desorption following excitation of the band of the nitrate anion [128]

NaNO: comparison of ab initio cluster and periodic calculations of the electric field gradient at sodium [236]

Na diffusion in TiO [61]

Na - trapped-hole centres in MgO, CaO, SrO [62]

Na adsorption on the TiO (110) rutile surface, [237]

Water adsorption on NaCl (100) [238] [239]

Na+(HO)(n)-MgO(100) interface - x-ray absorption fine structure spectra [165]

The carbon analogues of type-I silicon clathrates (Na)[118]

Sodium-intercalated fullerites CNa and CNa [120]

An assignement of the Na MAS NMR spectrum of NaPO . 6HO [240]

Cation (H, Li, Na, K) selectivity in alkali-exchanged chabazite [66]

NaOH: structural, vibrational and electronic properties [29]

Ab initio study of a Bi impurity in CsNaYCl and YO: Comparison of perturbative and variational electron correlation methods [241]

Ab initio prediction of the low-temperature phase diagrams in the systems KBr–NaBr, KX–RbX, and LiX–RbX (X=Cl,Br)a [76]

**MAGNESIUM (Z=12)**

Mg metal: comparison of Hartree-Fock and Kohn-Sham properties [242]

Properties of simple metals beyond LDA approximation of DFT [18]

MgO bulk properties [147]

MgO: finite field perturbation method for calculating the dielectric constant of periodic systems [55]

MgO: ECP, comparison to all-electron results [20]

MgO: comparison between Kohn-Sham and Hartree-Fock properties [96] [97]

MgO Electron Momentum Distribution [136]; MgO Compton profiles [139]

MgO Stability of different crystal phases [137] MgO CaO SrO BaO: B1-B2 phase transition in alkaline-earth oxides, comparison of Hartree-Fock and DF calculations [243]

MgO: Thermodynamics and mechanism of the B1-B2 phase transition in group-I halides and group-II oxides [53]

MgO: symmetry of the model of a crystal with periodic defect [244]

MgO: The constrained space orbital variation analysis for periodic*ab initio*calculations [245]

MgO Defects in bulk [140]; embedded cluster and supercell treatment [246]

MgO: interstitial oxygen in MgO [247]

MgO doped with Be, Ca [81]

MgO doped with Ca: convergence properties of the supercell approach [111]

MgO - trapped-hole centres containing Li and Na [62]

Lithium trapped-hole centre in magnesium oxide [26]

Ab initio determination of the electronic structure of beryllium-, aluminum-, and magnesium-nitrides: A comparative study [85]

MgO divacancies in bulk and surfaces [248]

V center in MgO [249]

Hydrogen dissociation at a surface divacancy on the (001) MgO surface [12]

MgO surface (001) [138]; topological defects [141]; perturbed cluster treatment [145]

Quenching of diamagnetic color centers at the MgO surface [250]

MgO(001) hydroxylated surface: H frequenccy calculation [251]

Modelling of silver adhesion on MgO(100) surface with defects [252,253,254]

Ag/MgO(001) interface: Hartree-Fock study of adhesion and charge redistribution [255,256]

Adsorption of single Ag and Cu atoms on regular and defective MgO (001) substrates [257]

Ag-MgO (100) and (110) interfaces: comparative theoretical study [258]

Ag adhesion to MgO and -AlO (corundum) surfaces [259]

A theoretical study on the dissociation of Cl2 on MgO(0 0 1) surface: Prompted by silver atoms supported on surfacea[260]

MgO surface (110) [155]

MgO surface (001) (111): A combined molecular dynamics+quantum mechanics method for investigation of dynamic effects on local surfaces structures [261]

MgO surface: charge-transfer reactions between N and O molecules and paramagnetic oxygen vacancies on [262]

Stability of rocksalt polar surfaces: An ab initio study of MgO(111) and NiO(111) [263]

MgO: oxygen vacancy at the MgO surface and bulk [264]

`O radical ions on MgO as a tool to unravel structure and location of ionic vacancies at the surface of oxides [265]

Adsorption of CO on MgO (110) [156], (001) [157], [266]

Adsorption of CO on MgO (001) at different Co coverages: HF and B3LYP [267]

Are dispersive forces relevant for CO adsorption on the MgO (001) surface? [268]

Adsorption of NH on MgO [158]

adsorption of NH HCl HO on MgO (001) surface: ab initio based classical electrostatic potentials [269]

Adsorption of SiO on MgO: a model for the silicon lever AFM [270] [271]

Adsorption of acids and bases on TiO and MgO surfaces [272]

H interaction with O vacancy at the MgO surface [11]

Core-level binding energies of impurities at the MgO surface [142]

Catalytic properties of the F-centres at the MgO surface [143]

Hydrogen abstraction from methane by Li doped MgO [25]

Mgo/Ag interface structure [148] [149]

Na+(H2O)(n)-MgO(100) interface - x-ray absorption fine structure spectra [165]

Structure and dynamics of the water/MgO interface [164]

Chemidissociation versus physisorption of water on MgO(001) [166]

Relative stability under pressure of MgSiO-ilmenite, MgSiO-perovskite, and MgO-periclase + SiO-stishovite assemblage [144]

Solid-state equilibrium MgO + -AlO MgAlO (spinel) versus pressure, [146]

Quantum-mechanical simulation of MgAlO under high pressure [273]

Stability of MgAlO under high-pressure conditions [274]

MgSiO(OH) lizardite: pressure-induced strengthening of hydrogen bonding [275]

-MgCl structural properties [276]

-MgCl correlation functional estimates of the dispersion interaction [277]

MgCl stability of polymorphs [278]

MgCl derivation of shell-model potentials [279]

MgCl: Molecular structures of magnesium dichloride sheets and nanoballs [280]

Quantum chemical treatment of large nanotubes via use of line group symmetry: Structural preferences of magnesium dichloride nanotubes [281]

Vibrational energies and thermal expansion of layered compounds: MgCl [282]

NiO/MgO MnO/MgO enthalpies of mixing [150]

MnO-NiO, MgO-MnO, and CaO-MnO solid solutions: energies of mixing [283]

MgO/NiO film: inter-facial properties [152]

Polar and non-polar domain borders in MgO ultrathin films on Ag(001) [284]

MMgO (M=Mn, Ni) localized electron behaviour [151]

MgH electronic and structural properties [4]

Mg(OH) brucite, a weakly bonded layer structure [6]

Mg(OH): structural and vibrational properties - Performances of various hamiltonians [285]

Mg(OH): Density functional theory study of the decomposition [286]

MgF elastic constants and chemical bonding of sellaite [205]

MgF dynamic structure factors [206]

MgF Ionic solids at elevated temperatures and high pressures [287]

MgF pressure-induced phase transition [288]

Ab-initio Hartree-Fock study of Mg as a substitutional impurity in [212]

MgS Electronic structure and phase transition [289]

LiS NaS MgS: effect of a posteriori DF correction energy on physical properties [38]

MgCO (magnesite) static lattice and electron properties [112]

MgCO (magnesite) comparison with calcite (CaCO)[113]

MgCO (magnesite) Theoretical structure factors and electron density [290]

MgSiO perovskite structure [197] MgSiO ilmenite structure [198]

MgSiO relative stability under pressure of -ilmenite, -perovskite, .. [144]

MgSiO GaMgO MgAlO GaMgO comparative study of spinel compounds [199]

MgAlSiO pyrope garnet: structural and electronic properties [200]

MgTiO: Spin singlet formation in MgTiO: evidence of helical dimerization pattern [291]

MgO + -AlO MgAlO (spinel) solid state equilibrium versus pressure [146]

Ab-initio thermal physics and Cr-isotopic fractionation of MgCRO [292]

High-pressure stability, structure and compressibility of Cmcm-MgAlO: an ab initio study [293]

MgSi Influence of electronic correlation on structural, dynamic and elastic properties [294]

Experimental and theoretical study of the MgO/Ag(001) interface [295]

First Principles simulations of 2D Cu superlattices on the MgO(001) surface [296].

Adsorption of functionalized benzoic acids on MgSO center dot HO100 [297]

Theoretical study of molecular Hydrogen adsorption in Mg-Exchanged chabazite [298]

Effect of exchange and correlation on bulk properties of MgO, NiO, and CoO [299]

Water dissociation at MgO sub-monolayers on silver: a periodic model study [300]

Adhesion trends and growth mode of ultra-thin copper films on Mg [301]

First principles slab calculations of the regular Cu/MgO(001) interface [302]

Symmetry analysis for localized function generation and chemical bonding in crystals: SrZrO and MgO as examples[303]

Wannier functions and chemical bonding in a slab model: MgO(001) and TiO(110) surfaces [304]

**ALUMINUM (Al Z=13)**

Al (metal) historical paper (1981) Directional Compton profiles [305]

Properties of simple metals beyond LDA approximation of DFT [18]

AlO corundum [159][162]

Influence of the exchange-correlation functional in all-electron calculations of the vibrational frequencies of Corundum (-AlO) [306]

Verneuil corundum: an integrated PBC and white beam synchrotron radiation X-ray topography analysis [307]

First-principles periodic and semiempirical cyclic cluster calculations for single oxygen vacancies in crystalline AlO[308]

Ab initio determination of the electronic structure of beryllium-, aluminum-, and magnesium-nitrides: A comparative study [85]

-AlO (0001) face [160]; (100) [161] [309] [310] [311]

The adhesion properties of the Ag/-AlO(0001) interface [312]

Ag adhesion to MgO and -AlO (corundum) surfaces [259]

-AlO (0001) face: effects of exchange and correlation functionals [313]

alumina surface electronic structure [314]

Periodic ab-initio study of the electronic structure of -AlOO and AlN(w) surfaces based on localized Wannier functions [127]

Adsorption of CO on AlO basal plane [163]

MgO + -AlO MgAlO (spinel) solid state equilibrium versus pressure [146]

The extent of relaxation of the -AlO (0001) surface and the reliability of empirical potentials [315]

MgSiO GaMgO MgAlO GaMgO comparative study of spinel compounds [199]

Quantum-mechanical simulation of MgAlO under high pressure [273]

MgAlSiO pyrope garnet [200]

High-pressure stability, structure and compressibility of Cmcm-MgAlO: an ab initio study [293]

MgSiO(OH) lizardite: pressure-induced strengthening of hydrogen bonding [275]

AlSiOH kaolinite [316]

Stability of MgAlO under high-pressure conditions [274]

AlP .. ECP HF study of seventeen III-V and IV-IV semiconductors [95]

AlP: comparison between Kohn-Sham and Hartree-Fock properties [96] [97]

AlN: non polar surfaces, zinc blend (110) and Wurtzite (100)

Ab initio Hartree-Fock study and charge density analysis of beryl (AlBeSiO) [89]

AlN: An ab-initio study of structural properties and single vacancy defects in Wurtzite AlN [317]

LiAlSiO, petalite: Quadrupole coupling assignements by ab-initio calculation of electric field gradients [43]

On the mechanism of the interaction between oxygen and close-packed single-crystal aluminum surfaces [318]

The katoite hydrogarnet Si-free CaAl([OH]) [319]

Vibrational spectrum of katoite CaAl[(OH)] [320]

Water adsorption and acidity in Mn-II-HAlPO-34 catalysts [321]

Comparison of small size alumino- and borosilicates optimised by periodic Hartree-Fock [101]

Lewis acidity in transition-metal-doped microporous aluminophosphates [322]

Charge-density analysis of spodumene (LiAlSiO), from ab initio Hartree-Fock calculations [67]

Ab initio studies of aluminium fluoride surfaces [226]

Ab initio simulations on AgCl(1 1 1) surface and AgCl(1 1 1)/-AlO(0 0 0 1) interface [323]

**SILICON (Si Z=14)**

Si bulk hisTorical papers: (1981) [324]; Directional Compton profiles [325]

Silicon: ECP, comparison to all-electron results [20]

Silicon: comparison between Kohn-Sham and Hartree-Fock properties [96] [97]

Si(100) reconstruction [326]

Si(100)2x1-Cl: reinterpreting ARP measurements [327]

near HF WF [328]; dynamic polarizability and dielectric constant [105]

Si(111): Periodic Hartree-Fock calculation of the oxidation of Si(111) [329]

carbon in silicon: perturbed-cluster treatment [108];

Possibility for the electrical activation of the carbon antisite by hydrogen in SiC [114]

Correlation between the antisite pair and the center in SiC [117]

C dopant in silicon: convergence properties of the supercell approach [111]

supercell approach [109]; cluster and supercell [110]

Layered polysilanes (SiH) electronic structure [330]

Silicon carbid (cubic) structure factors and Compton profiles [331]

Orthorhombic intermediate state in the zinc blende to rocksalt transformation path of SiC at high pressure [116]

-quartz SiO [167]; ECP [169]; and Stishovite [168]

Ab initio many-body investigation of structure and stability of two-fold rings in silicates. [332]

charged point defects in -quartz [171]

Ge-doped quartz:the oxygen vacancy instability [333]

silica polymorphs [170] [171] [334] [335]

SiO polymorphs: structure and energetics by Quantum mechanical and semiclassical approaches [336]

On the performance of DFT and interatomic potentials in predicting the energetics of (three-membered ring-containing) silicious materials[337]

silica polymorphs: simple periodic model of the surface [338]

Model structures and electron density distributions for the silica polymorph coesite at pressure:

An assessment of OO bonded interactions [339]

An exploration of theoretical and esperimental electron density distributions and SiO bonded interactions for the silica polymorph coesite [340]

Si-O bonded interactions in silicate crystals and molecules: A comparison [341]

Charge-density analysis of spodumene (LiAlSiO), from ab initio Hartree-Fock calculations [67]

SiO : Band-structure calculations of SiO by means of Hartree-Fock and density-functional techniques [342]

Isolated and embedded cluster modelling of the oxygen vacancy in -quartz [172]

Neutral oxygen vacancy in quartz and cristobalite [343]

Adsorption of SiO on MgO [271]

MgSiO ilmenite structure [198]

MgSiO perovskite structure [197]

AlSiOH kaolinite [316]

MgSiO relative stability under pressure of -ilmenite, -perovskite, .. [144]

MgAlSiO pyrope garnet [200]

MgSiO GaMgO MgAlO GaMgO comparative study of spinel compounds [199]

[HSiO] electron densities for tetrahedral sheet [344]

SiO bonded interactions in coesite: comparison of crystalline, molecular and experimental electron density distributions [345]; [339]

SiO bond in low quartz at pressure [346]

MgSi Influence of electronic correlation on structural, dynamic and elastic properties [294]

SiN: high pressure phase transition of silicon and gallium nitride [123]

Compressibility and thermal expansion of cubic silicon nitride [124]

Thermal expansion of spinel-type SiN [126]

CN, SiN, GeN: Origin of the low compressibility in hard nitride spinels [115]

Theoretical study of the electronic structure of the SiN(0001) surface [125]

Ab initio Hartree-Fock study and charge density analysis of beryl (AlBeSiO) [89]

Chemisorption of HSi(OH) on silica surfaces [347]

mixed SiO-GeO crystal as reference models for Ge-doped silica glasses [348]

The topology of the Electron density in ionic materials. 4. The danburite (CaBSiO) case [100]

LiAlSiO, petalite: Quadrupole coupling assignements by ab-initio calculation of electric field gradients [43]

A computational study into the (tetrahedral) distortion of TX -quartz materials: The effect of changing the chemical composition away from SiO [349] Absence of Kondo resonance in high-resolution photoemission spectra of monocrystalline FeCoSi [350]

Structure and stability of the (001) -quartz surface [351]

Defects in SiO2 as the possible origin of near interface traps in the SiC/SiO2 system: A systematic theoretical study [352]

Electronic structure of boron-interstitial clusters in silicon [103]

The search for near interface oxide traps - First-principles calculations on intrinsic SiO defects [353]

Theoretical study of the mechanism of dry oxidation of 4H-SiC [122]

Possibility for the electrical activation of the carbon antisite by hydrogen in SiC [114]

**Zeolites**

Oxidizing sites in Ti containing zeolites [354]

SiO (silico Chabazite) [355]

H-chabazite with variable Si/Al ratio: stability and OH vibrational frequency computed in a periodic LCAO B3-LYP approach [356]

Proton transfer in Zeolites: comparison of cluster and periodic calculations [357]

Embedded-cluster approach to the study of catalytic reactions in zeolite cavities [358]

study of silico-faujasite [359]

Adsorption of NH and NH on zeolites [360]

Proton siting and ammonia adsorption in zeolite chabazite [361]

Structure and stability of Ti-Zeolites [362](comparison of cluster and periodic*ab initio*calculations); [363]

Ti-zeolite : interaction with water [364]

Structural, electronic and vibrational properties of the titanosilicate ETS-10: an ab-initio periodic study[365]

Periodic B3-LYP calculations of H-edingtonites interacting with acetylene [366]

Zeolite NaCaA: structure and electronic properties [367]

Naphtalene included within all-silica zeolites: influence of the host on the naphtalene photophysics [368]

Hydrogarnet defect in chabazite and sodalite zeolites [369]

Ti-chabazite as a model system of Ti(IV) in Ti-zeolites [370]

Cation (H, Li, Na, K) selectivity in alkali-exchanged chabazite [66]

Acid strength of low-valence dopant ions in microporous zeolites and AlPOs [371]

Influence of the counterion on the local environment and electronic structure of active sites in zeotypes [372]

Modeling the framework stability and catalytic activity of pure and transition metal-doped zeotypes [373]

Adsorption of NH and HO in acidic chabazite. Comparison of ONIOM approach with periodic calculations[56]

First principles calculations of the adsorption of NH on a periodic model of silica surface [374]

In situ disorder-order transformation in synthetic gallosilicate zeolites with the NAT topology [375]

Comparison of small size alumino- and borosilicates optimised by periodic Hartree-Fock [101]

Adsorption of NH and HO in acidic chabazite. Comparison of ONIOM approach with periodic calculations [376]

Carbon monoxide adsorption on alkali and proton-exchanged chabazite: an ab-initio periodic study using the CRYSTAL code [377]

Entrapping molecules in zeolites nanocavities: a thermodynamic and ab-initio study [378]

An*ab initio*periodic study of acidic chabazite as a candidate for dihydrogen storage [16]

Theoretical study of molecular Hydrogen adsorption in Mg-Exchanged chabazite [298]

**PHOSPHORUS (Z=15)**

AlP: comparison between Kohn-Sham and Hartree-Fock properties [96] [97]

BP AlP GaP InP ... ECP study of seventeen II-V and IV-IV semiconductors [95]

BP AlP GaP: HF and DFT compared charge density [379]

Water adsorption and acidity in Mn-II-HAlPO-34 catalysts [321]

Lewis acidity in transition-metal-doped microporous aluminophosphates [322]

Electronic and magnetic properties of a hexanuclear ferric wheel [71]

An ab initio parameterized interatomic force field for hydroxyapatite [380]

**SULPHUR (Z=16)**

LiS X-ray scattering factors [186]

LiS NaS elastic properties [34]

LiS NaS scattering properties [35]

LiS NaS MgS: effect of a posteriori DF correction energy on physical properties [38]

LiiS, NaS: Prediction of high pressure phases in the systems LiN, NaN, LiS and NaS [41]

LiSi: relaxation and electronic structure of surfaces [37]

MgS phase transition [289]

-MnS Alabandite comparison HF-DFT [189]

(pMnS(2)) pyrite-type manganese disulphide [381]

MnS:Electronic, magnetic structures and neutron diffraction in B-1 and B-3 phases of MnS: a density functional approach [382]

SnS, ZrS, TaS: host lattices for intercalation compounds [383]

Li intercalation in TiS [27]

Electric field gradient calculations for LiTiS and comparison with Li-7 NMR results [69]

TiS [384]

Electronic and structural properties of Ti vacancies on the (001) surface of TiS: theoretical scanning microscopy images [385]

CuS covellite UHV STM/STS and ab initio investigation of (001) surfaces [386]

Polysulphur nitride (SN) : 1D [130]; 3D (inter chain interactions) [131]

Polysulphur nitride (SN), Thiourea HNCS: Quadrupole coupling assignements by ab-initio calculation of electric field gradients

Theoretical study of urea and thiourea (Chains and ribbons) [387].

Full piezoelectric tensor of wurtzite and zinc blende ZnO and ZnS by first-principles calculations [388]

First-principles study of the orthorhombic mechanism for the B3/B1 high-pressure phase transition of ZnS [389]

PbS galena [390]

PbS galena: a combined ab initio and photoelectron study [391]

PbS: First principles studies of the surface [392]

PbS: Step edges on galena (100): Probing the basis for defect driven surface reactivity at the atomic scale [393]

FeS: structural and electronic properties of pyrite [394]

FeS: Density-functional theory studies of pyrite FeS (111) and (210) surfaces [395]

FeS: Density-functional theory studies of pyrite FeS (100) and (110) surfaces [396]

FeS: Atomically resolved electronic structure of pyrite (100) surfaces [397]

FeS: interaction of pyrite (100) surfaces with O and HO [398]

Theoretical electron density distributions for Fe- and Cu- sulfide earth materials: a connection between bond-length, bond critical point properties, local energy densities, and bond interactions [399]

Halbantiperovskites II: on the structure of PdBiS [400]

Adsorption of functionalized benzoic acids on MgSO center dot HO100 [297]

**CHLORINE (Z=17)**

LiCl NaCl KCl structural properties [50]

LiCl NaCl KCl (LiF, NaF, KF) cohesive properties of alkali halides [51]

LiCl NaCl KCl (..F ..Br ..I ) DF study of alkali halides [54]

NaCl B1-B2 phase transition [233]

NaCl: comparison between Kohn-Sham and Hartree-Fock properties [96] [97]

Quantum ab initio study of acetylene adsorption on NaCl(100) [234]

RbF RbCl RbBr RbI .. : ground state properties of heavy alkali halides [58]

LiCl NaCl KCl ..thermodynamics and mechanism of the B1-B2 phase transition in group-I halides and group-II oxides [53]

Water adsorption on NaCl(100) [238] [239]

MgCl structural properties [276]

-MgCl correlation functional estimates of the dispersion interaction [277]

MgCl stability of polymorphs [278]

MgCl derivation of shell-model potentials [279]

MgCl: Molecular structures of magnesium dichloride sheets and nanoballs [280]

Vibrational energies and thermal expansion of layered compounds: MgCl [282]

Raman and infrared vibrational frequencies and elastic properties of solid BaFCl calculated with various Hamiltonians: an ab initio study[213]

AgCl [401]

Chemical bonding in crystalline silver halides (AgF, AgCl, and AgBr): Wannier-type atomic functions approach [204]

HCl (and HF) interaction with crystalline ice [174]

RbCdCl xray-diffraction and electronic structure [402]

Chlorine adsorption on the Cu(111) surface [403]

Interaction of HOCl with a chlorinated ice surface to produce molecular chlorine [369]

Electronic structure and magnetic exchange in ACuOX (A=Ca, Sr and X=F, Cl) High-T superconductor parent compounds [227]

Density functional study of Ni bulk, surfaces and the adsorbate systems Ni(111)( -Cl and Ni(111)(2 x 2) -K [404]

Electronic structure and magnetic coupling in KCuF, KCuF, and SrCuOCl low-dimensional magnetic systems [127]

An experimental (120 K) and theoretical electron-density study of KMnOand KClO [405]

A theoretical study on the dissociation of Cl2 on MgO(0 0 1) surface: Prompted by silver atoms supported on surface [260]

Hydrogen bonding in infinite hydrogen fluoride and hydrogen chloride chains [203]

Ab initio study of a Bi impurity in CsNaYCl and YO: Comparison of perturbative and variational electron correlation methods [241]

Phononvibrational frequencies and elastic properties of solid SrFCl. An ab initio study [231]

Ab initio prediction of the low-temperature phase diagrams in the systems KBr–NaBr, KX–RbX, and LiX–RbX (X=Cl,Br)a [76]

Ab initio simulations on AgCl(1 1 1) surface and AgCl(1 1 1)/-AlO(0 0 0 1) interface [323]

**ARGON (Z=18)**

Ar in silica sodalite [17]

**POTASSIUM (Z=19)**

KF (LiF, NaF, LiCl, NaCl, and KCl), structural properties [50]

KF, KCl (LiF LiCl NaF NaCl) cohesive properties of alkali halides [51]

KF KCl KBr KI (Li.. Na..) DF study of alkali halides [54]

KCl ..thermodynamics and mechanism of the B1-B2 phase transition in group-I halides and group-II oxides [53]

KBr KI .. : ground state properties of heavy alkali halides [58]

KO (NaO LiO) elastic properties [30]

KNbO Spontaneous polarization [201]

KMF (M=Mn,Fe,Co,Ni) structural, electronic and magnetic properties [220]

An experimental (120 K) and theoretical electron-density study of KMnOand KClO [405]

KNiF perovskite: electronic and magnetic structure [221]

KCuF Magnetic interactions and the co-operative Jahn-Teller effect [222]

Electronic structure and magnetic coupling in KCuF, KCuF, and SrCuOCl low-dimensional magnetic systems [127]

KNiF Super exchange interaction in [223]

K/TiO(110) Cluster and periodic ab-initio calculations [406]

Surface to bulk charge transfer at an alkali metal/metal oxide interface (TiO/K interface) [407]

Adsorption of K on Ag(111) surface [408]

Adsorption of K on Cu(111) surface: a density functional study [409]

Density functional study of Ni bulk, surfaces and the adsorbate systems Ni(111)( -Cl and Ni(111)(2 x 2) -K [404]

Cation (H, Li, Na, K) selectivity in alkali-exchanged chabazite [66]

Ab initio prediction of the low-temperature phase diagrams in the systems KBr–NaBr, KX–RbX, and LiX–RbX (X=Cl,Br)a [76]

**CALCIUM (Z=20)**

Ca (and Be) dopant in MgO [81]

MgO CaO SrO BaO: B1-B2 phase transition in alkaline-earth oxides, comparison of Hartree-Fock and DF calculations [243]

CaO ..thermodynamics and mechanism of the B1-B2 phase transition in group-I halides and group-II oxides [53]

Ab initio predicted metastable TlI-like phase in the B1 to B2 high-pressure transition of CaO [410]

Ca dopant in MgO: convergence properties of the supercell approach [111]

CaO (VO, MnO and NiO) [173]

CaCO, calcite, study at variable pressure [113]

CaCO: The vibrational spectrum of calcite: an ab initio quantum-mechanical calculation [319]

CaMnO perovskite: electronic and magnetic properties of .. [202]

MnO-NiO, MgO-MnO, and CaO-MnO solid solutions: energies of mixing [283]

CaF fluorite: elastic constants and electronic structure [207]

CaF fluorite: theoretical ab initio calculations of structure factors [411]

CaF Photo emission from pure and electron irradiated [412]

CaF surface oxidation [413]

CaF Theoretical modeling of steps on the (111) surface [208] [209]

CaF: Photoemission from pure and electron irradiated CaF [210]

CaF: F centers optical adsorption, diffusion and binding energies [211]

Hartree-Fock study of near-edge gap states in CaF with Na, Cl or Sr impurities [214]

CaO (MgO SrO) - trapped-hole centres containing Li and Na [62]

Ab-initio Hartree-Fock study of Mg as a substitutional impurity in CaF [212]

Elastic properties and electronic structure of calcium selenide [414]

CaO elastic properties - Hartree-Fock and density functional calculations [415]

CaH: Electronic and structural properties [416]

Mg(OH): structural and vibrational properties - Performances of various hamiltonians [285]

The topology of the Electron density in ionic materials. 4. The danburite (CaBSiO) case [100]

Electronic structure and magnetic exchange in ACuOX (A=Ca, Sr and X=F, Cl) High-T superconductor parent compounds [227]

Electronic structure of CaCuO from the B3LYP hybrid density functional [417]

Charge ordered oxygen ions and bi- and tri-Mn polarons in LaCaMnO [418]

The katoite hydrogarnet Si-free CaAl([OH]) [319]

Vibrational spectrum of katoite CaAl[(OH)] [320]

An ab initio parameterized interatomic force field for hydroxyapatite [380]

**SCANDIUM (Z=21)**

Electronic and magnetic structure of ScMnO [419]

**TITANIUM (Z=22)**

Structure and stability of Ti-Zeolites [362]; comparison of cluster and periodic*ab initio*calculations [363]

TiO crystals [175]; bulk rutile HF and DF study [176]

Lattive dynamics of TiOO rutile [420]

TiO: first-principles calculations of the phase stability [421]

TiO: Pressure-induces instabilities in bulk TiO rutile [422] TiO: Hartree-Fock and DF study of (110) surface, K adsorption on (100) surface, water on (110) [423]

TiO: adsorption of Cu, Ag, Au on (110) surface [424]

TiO and VF: a comparative study [224]

TiO: V-doped supercell model [425]

Li and Na diffusion in TiO: theory versus electro chemical experiment [61]

TiO, TiO, TiO [194,426];

TiO: electron-excess gap states in oxygen-deficient rutile [427]

Static simulation of bulk and selected surfaces of anatase TiO2 [428]

Surface to bulk charge transfer at an alkali metal/metal oxide interface (TiO/K interface) [407]

Supercell model of v-doped TiO[429]

Quantum-mechanical analysis of the equation of state of anatase TiO [430]

TiO: corundum-like oxides [177] [431]

TiO:Correlation effects in UHF method for solids [432,433]

TiO (100) surface: effects of exchange, correlation, and numerical approximations on the computed properties [434]

Electronic properties of rutile TiO ultrathin films: Odd-even oscillations with the number of layers [435]

Hartree-Fock calculations of electronic structure of (110)-surface of rutile TiO: comparison of single (2D) and periodic (3D) slab models [436]

Lithium intercalation in TiS [27]

Electric field gradient calculations for LiTiS and comparison with Li-7 NMR results [69]

TiS [384]

Electronic and structural properties of Ti vacancies on the (001) surface of TiS: theoretical scanning microscopy images [385]

Density-functional simulations of lithium intercalation in rutile [437]

titanium diboride: structure, equation of state and elastic properties [98]

TiC, TiN: A density functional study on the electronic structures of TiC... bulk and surfaces [438]

TiN: The electronic structures and bonding properties of TiN bulk and (001) surface [439,440]

The physical and electronic structure of the rutile (001) surface [441]

Electronic interactions between aromatic adsorbates and metal oxide substrates (TiO) [442]

A quantum-mechanical study of the Vinyl Fluoride adsorbed on the rutile TiO (110) surface [229]

Simulation of low index rutile surfaces with a transferable variable-charge Ti-O interatomic potential and comparison with ab initio results [443]

Adsorption of CO on TiO (110) surface [180]

Adsorption of acids and bases on TiO and MgO surfaces [272]

Titanium containing Zeolites [363]

Structure and stability of Ti-Zeolites: comparison of cluster and periodic approach [362]

Structural, electronic and vibrational properties of the titanosilicate ETS-10: an ab-initio periodic study[365]

LiTiO [59]

Ti-zeolite : interaction with water [364]

Oxidizing sites in Ti containing zeolites [354]

TiO: cotunnite structured: the hardest known oxide [444]

A theoretical investigation of structure of dinuclear titanium complexes [445]

Ti-chabazite as a model system of Ti(IV) in Ti-zeolites [370]

SrTiO: Hartree-Fock calculations for a cubic crystal [446]

SrTiO: perovskite thin films atomic and electronic structure

SrTiO: Ab initio modeling of surface structure [447]

SrTiO: (110) polar surface [448]

SrTiO: Modelling of defects and surfaces in perovskite ferroelectrics [449]

SrTiO, BaTiO, PbTiO perovskites: Bulk properties and electronic structure [450]

First principles simulations of F centers in cubic SrTiO [451]

DFT study of a single F center in cubic SrTiO perovskite [452]

First-principles calculations of the atomic and electronic structure of F centers in the bulk and on the (001) surface of SrTiO [453]

The performance of hybrid density functionals in solid state chemistry: the case of BaTiO [454]

Ab initio thermodynamics of BacSr(1-c)TiO3 solid solutions [455]

Structural and electronic properties of PbTiO3 [456]

ABO perovskite (SrBaTiO, BaTiO, PbBaTiO) surfaces [457] [458]

Fe-doped SrTiO: Single impurities in insulators: Ab initio study [459]

K/TiO(110) Cluster and periodic ab-initio calculations [406]

TiB: structure, equation of state and elastic properties [98]

MgTiO: Spin singlet formation in MgTiO: evidence of helical dimerization pattern [291]

Density functional theory analysis of the structural and electronic properties of TiO rutile and anatase polytypes: Performances of different exchange-correlation functionals [460]

Ab initio modeling of copper adhesion on regular BaTiO(0 0 1) surfaces [461]

Ab initio calculations and analysis of chemical bonding in SrTiO and SrZrO cubic crystals [452]

Wannier functions and chemical bonding in a slab model: MgO(001) and TiO(110) surfaces [304]

Electronic structure and momentum density distribution of titanium dioxide [462]

Structure, magnetism, and conductivity in epitaxial Ti-doped alpha-FeO hematite: Experiment and density functional theory calculations [463]

**VANADIUM (Z=23)**

VO (CaO, MnO and NiO) [173]

VF and TiO: a comparative study [224]

corundum-like MeO oxides (Me=Ti,V,Cr,Fe,Co,Ni) [431]

VO (and TiO) [177]

V-doped TiO: a supercell model [425]

LiVO: studies of atomic displacements in .. [65]

VO: Pseudopotential periodic Hartree-Fcok study [464]

VO: gas-phase clusters (n=1-12) compared to VO crystal: DFT calculation [465]

**CHROMIUM (Z=24)**

MeO oxides (Me=Ti,V,Cr,Fe,Co,Ni) corundum-like [431]

CrO Electronic, magnetic and crystal structure [181]

MnCrO spinel:structural, electronic and magnetic properties [183]

MCrO spinels (M=Mg, Mn, Zn) High-pressure decomposition [466]

Cr-III cyanides: magnetic coupling in bimetallic ... [467]

-CrO (0001) and (102) surfaces [468]

-CrO (0001) surface: total energy study [469]

Coordinated and clathrated guests in the HgAs] bicompartmental framework: synthesis, crystal and electronic structure, and properties of the novel supramolecular complexes [HgAs](CrBr)Br and [HgAs](FeBr)Hg [470]

CdCrSe, CdGaSe: High-pressure behaviour of selenium-based spinels and related structures - an experimental and theoretical study [471]

Ab-initio thermal physics and Cr-isotopic fractionation of MgCRO [292]

**MANGANESE (Z=25)**

MnO (VO, CaO and NiO) [173]

MnO (and NiO) [182]

MnO/MgO NiO/MgO enthalpies of mixing [150]

MnO-NiO, MgO-MnO, and CaO-MnO solid solutions: energies of mixing [283]

MnO at high pressures [472]

MnCrO spinel: magnetic properties [183]

MnFeO: cation valence charge states of .. [473]

CaMnO perovskite: electronic and magnetic properties [202]

CaMnO:Spin and orbital ordering in CaMnO and LaMnO. UHF calculations and the Goodenough model [474]

Electronic and magnetic structure of ScMnO [419]

Ferromagnetic polarons in LaCaMnO and LaCaMnO [475]

KMF (M=Mn, Fe, Co, Ni): structural, electronic and magnetic properties [220]

-MnS Alabandite: Hartree-Fock and DF study [189]; [476]

MnS: magnetic states of the polymorphs [477]

MnS: Electronic, magnetic structures and neutron diffraction in B-1 and B-3 phases of MnS: a density functional approach [382]

MnS pyrite-type [381]

MnO valence charge states in rutile .. [478]

MnO-Hausmannite: structural, electronic and magnetic properties [479]

Mn oxides: valence states in ... [480] MF rutile type (M=Mn,Fe, Co, Ni) [216]

MCrO spinels (M=Mg, Mn, Zn) High-pressure decomposition [466]

LiMnO [59]

Wannier functions and chemical bonding in crystals with the perovskite-like structure: SrTiO3, BaTiO3, PbTiO3, and LaMnO3 [481]

LaMnO: Electronic structure of LaMnO in the ab initio crystal Hartree-Fock approximation [482]

LaMnO (110) surface: ab initio Hartree-Fock calculations [483]

Electronic and magnetic structure of LaMnO from hybrid density functional theory [484]

Charge ordered oxygen ions and bi- and tri-Mn polarons in LaCaMnO [418]

Water adsorption and acidity in Mn-II-HAlPO-34 catalysts [321]

An experimental (120 K) and theoretical electron-density study of KMnOand KClO [405]

**IRON (Z=26)**

Electronic structure of the antiferromagnetic*B1*-structured FeO [485]

-FeO (hematite): electronic, magnetic, and structural properties [184]

-FeO (hematite): interpretation of STM images [486]

-FeO (hematite) Interpretation of X-ray spectrum [185]

MnFeO Cation valence charge states [473]

FeF antiferromagnetic rutile-type [215]

MF rutile type (M=Mn,Fe, Co, Ni) [216]

KMF (M=Mn, Fe, Co, Ni) Structural, electronic and magnetic properties [220]

MeO corundum like oxides (Me=Ti,V,Cr,Fe,Co,Ni) [431]

Fe-doped NiO [487]

Fe(100) surface: CO adsorption on [488]

Theoretical study of the termination of the FeO (111) surface [489]

Fe nuclear quadrupole moment from Mössbauer data [490]

FeS: structural and electronic properties of pyrite [394]

FeS: Density-functional theory studies of pyrite FeS (111) and (210) surfaces [395]

FeS: Density-functional theory studies of pyrite FeS (100) and (110) surfaces [396]

FeS: Atomically resolved electronic structure of pyrite (100) surfaces [397]

FeS: interaction of pyrite (100) surfaces with O and HO [398]

Coordinated and clathrated guests in the HgAs] bicompartmental framework: synthesis, crystal and electronic structure, and properties of the novel supramolecular complexes [HgAs](CrBr)Br and [HgAs](FeBr)Hg [470]

Fe-doped SrTiO: Single impurities in insulators: Ab initio study [459]

Pressure dependence of CNH-mediated superexchange in XCl(CNH)(2) (X=Fe,Co,Ni)[491]

Electronic and magnetic properties of a hexanuclear ferric wheel [71]

Ab initio correlation approach to a ferric wheel (LiFe(OCH)(12)-(dbm)(6)] PF [72]

Weak ferromagnetism with very large canting in a chiral lattice: Fe(pyrimidine)Cl [492]

Electronic structure and magnetic coupling in FeSbO: A DFT study using hybrid functionals and GGA+U methods [493]

Theoretical electron density distributions for Fe- and Cu- sulfide earth materials: a connection between bond-length, bond critical point properties, local energy densities, and bond interactions [399]

Absence of Kondo resonance in high-resolution photoemission spectra of monocrystalline FeCoSi [350]

Structure, magnetism, and conductivity in epitaxial Ti-doped alpha-FeO hematite: Experiment and density functional theory calculations [463]

**COBALT (Z=27)**

KMF (M=Mn, Fe, Co, Ni) Structural, electronic and magnetic properties [220]

MF rutile type (M=Mn,Fe, Co, Ni) [216]

MeO corundum like oxides (Me=Ti,V,Cr,Fe,Co,Ni) [431]

Nanostructured Co-xNixSb**skutterudites**[494]

Ab initio study of Li+ diffusion paths in the monoclinic LiCoO intercalate [70]

Pressure dependence of CNH-mediated superexchange in XCl(CNH)(2) (X=Fe,Co,Ni)[491]

Role of defects in ferromagnetism in ZnCoO: A hybrid density-functional study [495]

Half Antiperovskites III: crystallographic and electronic structure effects in Co-Shandites CoSnInSi [496]

Absence of Kondo resonance in high-resolution photoemission spectra of monocrystalline FeCoSi [350]

Effect of exchange and correlation on bulk properties of MgO, NiO, and CoO [299]

**NICKEL (Z=28)**

Ni (metal) historical paper, 1981: periodic CNDO [497]

NiO:Bulk and (100) surface d -d excitation energies in NiO from first-principles Hartree-Fock calculations [498]

Density functional study of Ni bulk, surfaces and the adsorbate systems Ni(111)( -Cl and Ni(111)(2 x 2) -K [404]

Stability of rocksalt polar surfaces: An ab initio study of MgO(111) and NiO(111) [263]

NiO: Ab initio stdy of ground and excited states of NiO(100) monolayer [499]

First principlestudy of d→d excitations in bulk NiO [500]

Metal-insulator and magnetic transition of NiO at high pressures [501]

NiO MnO [502] [182]; NiO (VO, MnO and Ca) [173]

NiO Fe doped [487]

NiO Li doped [24]

inter-facial properties of a layered MgO/NiO film [153]

NiO monolayer epitaxially grown on the (001) Ag surface: an ab initio Density Functional study [503]

Electronic structure of NiO/Ag(100) thin films from DFT+U and hybrid functional DFT approaches [504]

Comparison of hybrid density functional, Hartree-Fock and GW calculations on NiO [505]

MMgO (M=Mn, Ni) localized electron behaviour [151]

MgO/NiO inter-facial properties of layered film [152]

MnO-NiO, MgO-MnO, and CaO-MnO solid solutions: energies of mixing [283]

MnO/MgO and NiO/MgO enthalpies of mixing [150]

NiO: corundum-like oxides [431]

KNiF perovskite electronic and magnetic structure [221]

KMF (M=Mn, Fe, Co, Ni) Structural, electronic and magnetic properties [220]

KNiF Super-exchange interaction [223]

LiNiO: hole doping in .. [63]

LaNiO [506] MF rutile type (M=Mn,Fe, Co, Ni) [216]

Nanostructured Co1-xNixSb3**skutterudites**[494]*Ab initio*calculation of experimental structure factors for Ni(NH)(NO) [507]

Experimental and theoretical study of a surface stabilized monolayer phase of nickel oxide on Pd(100) [508]

The orbital interaction of adsorbed CO on NiO (001;111) surface: A periodic density functional theory study [509]

Pressure dependence of CNH-mediated superexchange in XCl(CNH)(2) (X=Fe,Co,Ni)[491]

Halbantiperovskites: on the crystal structure of the shandites (NiInS) and their structure relations to HgSCl and KSnO [510]

Effect of exchange and correlation on bulk properties of MgO, NiO, and CoO [299]

**COPPER (Z=29)**

KCuF Magnetic interactions and the co-operative Jahn-Teller effect [222]

CuGeO, AgCuO: Calculation of exchange coupling constants in solid state transition metal compounds using localized atomic orbital basis sets [511]

Electronic structure of CaCuO from the B3LYP hybrid density functional [417]

LaCuO [506]

CuO [179]

CuS covellite UHV STM/STS and ab initio investigation of (001) surfaces [386]

SrCuOF solute-hole interactions [178]

CuO(111)/CO Comparative periodic and cluster ab initio study [512]

CuF magnetic coupling in the weak ferromagnet [217]

Chlorine adsorption on the Cu(111) surface [403]

Electronic structure and bonding in CuMO (M = Al, Ga, Y) delafossite-type oxides [513]

... and Cu/ZnO (1 0 0) surfaces [428]

LaCuO: Antiferromagnetic band structure - B3LYP calculation [514]

Electronic structure and magnetic coupling in KCuF, KCuF, and SrCuOCl low-dimensional magnetic systems [127]

Ab initio evidence for the formation of impurity d(3z)(2)-(2)(r) holes in doped LaSrCuO [515]

Cu adsorption on TiO (110) surface [424]

Electronic structure and magnetic exchange in ACuOX (A=Ca, Sr and X=F, Cl) High-T superconductor parent compounds [227]

Effect of the surface model on the theoretical description of atomic hydrogen on Cu(001) [516]

Adsorption of K on Cu(111) surface: a density functional study [409]

CO adsorption on the Cu(111) surface: A density functional study [517]

Calculation of the work function with a local basis set [518]

First Principle simulations of 2D Cu superlattices on the MgO(001) surface [296].

Adsorption of single Ag and Cu atoms on regular and defective MgO (001) substrates [257]

Solid state density functional calculations for the group 11 monohalides [519]

Theoretical determination of multiple exchange couplings and magnetic susceptibility data in inorganic solids: The prototypical case of Cu(OH)NO [520]

Theoretical electron density distributions for Fe- and Cu- sulfide earth materials: a connection between bond-length, bond critical point properties, local energy densities, and bond interactions [399]

Ab initio modeling of copper adhesion on regular BaTiO(0 0 1) surfaces [461]

Adhesion trends and growth mode of ultra-thin copper films on Mg [301]

First principles slab calculations of the regular Cu/MgO(001) interface [302]

**ZINC (Z=30)**

ZnO phase changes at high pressure [521]

ZnO Compressibility of the high-pressure rock-salt phase [188]

Full piezoelectric tensor of wurtzite and zinc blende ZnO and ZnS by first-principles calculations [388] First-principles study of the orthorhombic mechanism for the B3/B1 high-pressure phase transition of ZnS [389]

ZnO (1010) surface relaxation [154]

ZnO (100) surface: a B3LYP study [522]

ZnO (110) surface: [523]

ZnS (and GaS) Electric-field-induced electron density response [524]

MCrO spinels (M=Mg, Mn, Zn) High-pressure decomposition [466]

Adsorption of formic acid on ZnO((100) [525]

ZnO: the stability of polar surfaces [526]; An ab-initio study of ZnO(110) [523]

ZnO (1 0 0) and Cu/ZnO (1 0 0) surfaces [428]

ZnSe: Harmonic and anharmonic thermal vibrations in cubic ZnSe [527]

ZnO and BeO: Polarization properties through the Berry phase and Wannier functions approaches [87]

ZnO and BeO: Performance of various hamiltonians in the study of the piezoelectric properties [88]

Electronic interactions between aromatic adsorbates and metal oxide substrates (ZnO) [442]

Theoretical compressibilities of high-pressure ZnTe polymorphs [528]

Vertex-linked ZnOS tetrahedra in the oxysulfide BaZnOS: a new coordination environment for zinc in a condensed solid [529]

Role of defects in ferromagnetism in ZnCoO: A hybrid density-functional study [495]

**GALLIUM (Z=31)**

GaN: high pressure phase transition of silicon and gallium nitride - comparison HF-DFT [123]

GaN: high-pressure phase transition [187]

GaN: Theoretical study of hydrogen adsorption on the GaN(0 0 0 1) surface [530]

GaS (and ZnS): Electric-field-induced electron density response [524]

GaP GaAs, GaSb .. ECP HF study of seventeen III-V and IV-IV semiconductors [95]

GaAs Transferable tight-binding potentials for molecular dynamics [531]

GaAs: comparison between Kohn-Sham and Hartree-Fock properties [96] [97]

MgSiO GaMgO MgAlO GaMgO comparative ECP study of spinel compounds [199]

Guest-framework interaction in type I inorganic clathrates with promising thermoelectric properties: On the ionic versus neutral nature of the alkaline-earth metal guest a in A(8)Ga(16)Ge(30) (A = Sr, Ba) [532]

CdCrSe, CdGaSe: High-pressure behaviour of selenium-based spinels and related structures - an experimental and theoretical study [471]

In situ disorder-order transformation in synthetic gallosilicate zeolites with the NAT topology [375]

First principles study of the structural, electronic and optical properties in GaO in its monoclinic and hexagonal phases [533]

**GERMANIUM (Z=32)**

Germanium: comparison between Kohn-Sham and Hartree-Fock properties [96] [97]

GeO -quartz structure: ECP study [169]

MgSiO, MgGeO, ..... Comparative study of spinel compounds [199]

Stability, band structure and optical properties of the ordered Ge Sn alloy [534]

GeC: A theoretical study of stability, electronic, and optical properties of GeC and SnC[535]

Ge-doped quartz:the oxygen vacancy instability [333]

mixed SiO-GeO crystal as reference models for Ge-doped silica glasses [348]

CuGeO: Calculation of exchange coupling constants in solid state transition metal compounds using localized atomic orbital basis sets [511]

Guest-framework interaction in type I inorganic clathrates with promising thermoelectric properties: On the ionic versus neutral nature of the alkaline-earth metal guest a in A(8)Ga(16)Ge(30) (A = Sr, Ba) [532]

CN, SiN, GeN: Origin of the low compressibility in hard nitride spinels [115]

**ARSENIC (Z=33)**

BAs AlAs GaAs InAs [95]

GaAs Transferable tight-binding potentials for molecular dynamics [531]

GaAS (and ZnS) Electric-field-induced electron density response [524]

GaAs: comparison between Kohn-Sham and Hartree-Fock properties [96] [97]

Coordinated and clathrated guests in the HgAs] bicompartmental framework: synthesis, crystal and electronic structure, and properties of the novel supramolecular complexes [HgAs](CrBr)Br and [HgAs](FeBr)Hg [470]

CN, SiN, GeN: Origin of the low compressibility in hard**SELENIUM (Z=34)**

SnS, SnSe ZrS, and TaS: Electronic structure of host lattices for intercalation compounds [383]

CaSe: Elastic properties and electronic structure of calcium selenide [414]

Comparison of elastic constants and electronic structures in the series of the alkaline-earth selenides: a quantum chemical approach [536]

ZnSe: Harmonic and anharmonic thermal vibrations in cubic ZnSe [527]

High-pressure behaviour of selenium-based spinels and related structures - an experimental and theoretical study [471]

**BROMINE (Z=35)**

LiBr NaBr KBr RbBr .. : ground state properties of heavy alkali halides [58]

LiBr NaBr KBr (..F ..Cl ..I ) DF study of alkali halides [54]

Chemical bonding in crystalline silver halides (AgF, AgCl, and AgBr): Wannier-type atomic functions approach [204]

RbBr ..thermodynamics and mechanism of the B1-B2 phase transition in group-I halides and group-II oxides [53]

Coordinated and clathrated guests in the HgAs] bicompartmental framework: synthesis, crystal and electronic structure, and properties of the novel supramolecular complexes [HgAs](CrBr)Br and [HgAs](FeBr)Hg [470]

Ab initio prediction of the low-temperature phase diagrams in the systems KBr–NaBr, KX–RbX, and LiX–RbX (X=Cl,Br)a [76]

**RUBIDIUM (Z=37)**

RbF RbCl RbBr RbI .. : ground state properties of heavy alkali halides [58]

RbCdCl xray-diffraction and electronic structure [402]

RbBr ..thermodynamics and mechanism of the B1-B2 phase transition in group-I halides and group-II oxides [53]

Mixed valent gold oxides: syntheses, structures, and properties of RbAuO, RbAuO, CsAuO [537]

Ab initio prediction of the low-temperature phase diagrams in the systems KBr–NaBr, KX–RbX, and LiX–RbX (X=Cl,Br)a [76]

**STRONTIUM (Z=38)**

SrCuOF solute-hole interaction in high T oxyfluoride super-conductor [178]

SrO Elastic constants, phase transition and electronic structure [190]

MgO CaO SrO BaO: B1-B2 phase transition in alkaline-earth oxides, SrO ..thermodynamics and mechanism of the B1-B2 phase transition in group-I halides and group-II oxides [53]

comparison of Hartree-Fock and DF calculations [243]

SrO (and CaO MgO) - trapped-hole centres containing Li and Na [62]

SrH: Elastic, electronic and crystal structure of SrH by the method of pseudopotentials [538]

SrTiO: Hartree-Fock calculations for a cubic crystal [446]

SrTiO, BaTiO, PbTiO perovskites: Bulk properties and electronic structure [450]

SrTiO: Ab initio modeling of surface structure [447]

SrTiO: perovskite thin films atomic and electronic structure

SrTiO: (110) polar surface [448]

Study of the electronic and atomic structure of thermally treated SrTiO(110) surfaces [539]

CaF, SrF, BaF: Structural, electronic and elastic properties [225]

Electronic structure and magnetic coupling in KCuF, KCuF, and SrCuOCl low-dimensional magnetic systems [127]

Electronic structure and magnetic exchange in ACuOX (A=Ca, Sr and X=F, Cl) High-T superconductor parent compounds [227]

Fe-doped SrTiO: Single impurities in insulators: Ab initio study [459]

First principles simulations of F centers in cubic SrTiO [451]

DFT study of a single F center in cubic SrTiO perovskite [452]

First-principles calculations of the atomic and electronic structure of F centers in the bulk and on the (001) surface of SrTiO [453]

Ab initio calculations and analysis of chemical bonding in SrTiO and SrZrO cubic crystals [452]

Guest-framework interaction in type I inorganic clathrates with promising thermoelectric properties: On the ionic versus neutral nature of the alkaline-earth metal guest in A(8)Ga(16)Ge(30) (A = Sr, Ba) [532]

SrTiO, BaTiO, PbTiO perovskites: Bulk properties and electronic structure [450]

ABO perovskite (SrBaTiO, BaTiO, PbBaTiO) surfaces [457] [458]

Wannier functions and chemical bonding in crystals with the perovskite-like structure: SrTiO, BaTiO, PbTiO, and LaMnO [481]

Structural, electronic and vibrational properties of solid Sr(OH), calculated with different hamiltonians [540]

Phononvibrational frequencies and elastic properties of solid SrFCl. An ab initio study [231]

Symmetry analysis for localized function generation and chemical bonding in crystals: SrZrO and MgO as examples[303]

**YTTRIUM (Z=39)**

Ab initio study of a Bi impurity in CsNaYCl and YO: Comparison of perturbative and variational electron correlation methods [241]

**ZIRCONIUM (Z=40)**

ZrO tetragonal and cubic phases [191] [193]

ZrO bare and hydrated (001) surface [192]

SnS, SnSe ZrS, and TaS: Electronic structure of host lattices for intercalation compounds [383]

Comparison of the bulk and surface properties of ceria and zirconia by ab initio investigations [541]

Anion distribution in ZrON [542]

Theoretical investigation of nitrogen substitution in cubic zirconia [135]

Ab initio calculations and analysis of chemical bonding in SrTiO and SrZrO cubic crystals [452]

Symmetry analysis for localized function generation and chemical bonding in crystals: SrZrO and MgO as examples[303]

**NIOBIUM (Z=41)**

KNbO: Spontaneous polarization [201]

KNbO: Well localized Crystalline Orbitals as obtained from Bloch functions [543]

Polarization properties of KNbO: comparison between Hartree- Fock and density-functional calculations [544]

Ferroelectric properties of ABO perovskites: the case of KNbO [545]

**MOLYBDENUM (Z=42)**

-MoO [546]

Ab initio study of MoS and Li adsorbed on the (100) face of MoS [64]

DFT study of MoS and hydrogen adsorbed on the ( face [547]

**RUTHENIUM**

RuS (100) (111) surface [548]

**PALLADIUM (Z=46)**

Surface model and exchange-correlation functional effects on the description of Pd/-AlO(0001).[549]

Experimental and theoretical study of a surface stabilized monolayer phase of nickel oxide on Pd(100) [508]

Halbantiperovskites II: on the structure of PdBiS [400]

**SILVER (Z=47)**

AgCl [401]

AgCl, AuCl [550]

Ag/MgO interface structure [148] [149]

Polar and non-polar domain borders in MgO ultrathin films on Ag(001) [284]

Ag-MgO (100) and (110) interfaces: comparative theoretical study [258]

Modelling of silver adhesion on MgO(100) surface with defects [252,253,254]

Ag/MgO(001) interface: Hartree-Fock study of adhesion and charge redistribution [255,256]

Ab initio simulations on AgCl(1 1 1) surface and AgCl(1 1 1)/-AlO(0 0 0 1) interface [323]

Adsorption of single Ag and Cu atoms on regular and defective MgO (001) substrates [257]

Ag adhesion to MgO and -AlO (corundum) surfaces [259]

(001) Ag surface: MgO ultra-thin adlayers [87]

Ag(111) surface: chlorine adsorption on [551] Ag(111) surface: adsorption of K on [408]

Ag adsorption on TiO (110) surface [424]

The adhesion properties of the Ag/-AlO(0 0 0 1) interface [312]

Experimental and theoretical study of the MgO/Ag(001) interface [295]

NiO monolayer epitaxially grown on the (001) Ag surface: an ab initio Density Functional study [503]

Electronic structure of NiO/Ag(100) thin films from DFT+U and hybrid functional DFT approaches [504]

AgCuO: Calculation of exchange coupling constants in solid state transition metal compounds using localized atomic orbital basis sets [511]

Solid state density functional calculations for the group 11 monohalides [519]

Chemical bonding in crystalline silver halides (AgF, AgCl, and AgBr): Wannier-type atomic functions approach [204]

Kinetic mechanisms of the pressure-driven phase transitions of AgI [552]

A theoretical study on the dissociation of Cl on MgO(0 0 1) surface: Prompted by silver atoms supported on surfacea[260]

Water dissociation at MgO sub-monolayers on silver: a periodic model study [300]

**CADMIUM (Z=48)**

CdO [553]

RbCdCl x-ray diffraction and electronic structure [402]

CdCrSe, CdGaSe: High-pressure behaviour of selenium-based spinels and related structures - an experimental and theoretical study [471]

**INDIUM (Z=49)**

InP InN InAs InSb .. ECP HF study of seventeen III-V and IV-IV semiconductors [95]

Half Antiperovskites III: crystallographic and electronic structure effects in Co-Shandites CoSnInSi [496]

Halbantiperovskites: on the crystal structure of the shandites (NiInS) and their structure relations to HgSCl and KSnO [510]

**TIN (Sn Z=50)**

SnS, SnSe ZrS, and TaS: Electronic structure of host lattices for intercalation compounds [383]

Adsorption and dissociation of CHOH on the stoichiometric SnO surface [554]

SnC: A theoretical study of stability, electronic, and optical properties of GeC and SnC[535]

CO adsorption on SnO(110): cluster and periodic ab initio calculations [555]

Half Antiperovskites III: crystallographic and electronic structure effects in Co-Shandites CoSnInS [496]

NO adsorption on the stoichiometric and reduced SnO(110) surface [556]

**ANTIMONY (Sb Z=51)**

AlSb GaSb InSb [95]

Charge transfer and chemical hardness along a substitution path inmetastable Au-Sb alloys [557]

Electronic structure and magnetic coupling in FeSbO: A DFT study using hybrid functionals and GGA+U methods [493]

**TELLURIUM (Te Z=52)**

Theoretical compressibilities of high-pressure ZnTe polymorphs [528]

**IODINE (I Z=53)**

LiI NaI KI RbI .. : ground state properties of heavy alkali halides [58]

LiI NaI KI (..F ..Cl ..Br ) DF study of alkali halides [54]

Kinetic mechanisms of the pressure-driven phase transitions of AgI [552]

Ab initio study of the electronic structure of the crystalline high-mobility organic semiconductor 1,4-diiodobenzene [558]

**CESIUM (Cs Z=55)**

CsPt: A platinide (-II) exhibiting complete charge separation [559]

Mixed valent gold oxides: syntheses, structures, and properties of RbAuO, RbAuO, CsAuO [537]

Ab initio study of a Bi impurity in CsNaYCl and YO: Comparison of perturbative and variational electron correlation methods [241]

**BARIUM (Ba Z=56)**

MgO CaO SrO BaO: B1-B2 phase transition in alkaline-earth oxides, comparison of Hartree-Fock and DF calculations [243]

The carbon analogues of type-I silicon clathrates (Ba)[118]

CaF, SrF, BaF: Structural, electronic and elastic properties [225]

structural, electronic and optical properties of BaF it its cubic, orthorhombic, and hexagonal phases [560]

Guest-framework interaction in type I inorganic clathrates with promising thermoelectric properties: On the ionic versus neutral nature of the alkaline-earth metal guest in A(8)Ga(16)Ge(30) (A = Sr, Ba) [532]

SrTiO, BaTiO, PbTiO perovskites: Bulk properties and electronic structure [450]

Ab initio thermodynamics of BaSrTiO3 solid solutions [455]

ABO perovskite (SrBaTiO, BaTiO, PbBaTiO) surfaces [457] [458]

Wannier functions and chemical bonding in crystals with the perovskite-like structure: SrTiO, BaTiO, PbTiO, and LaMnO [481]

Raman and infrared vibrational frequencies and elastic properties of solid BaFCl calculated with various Hamiltonians: an ab initio study[213]

Vertex-linked ZnOS tetrahedra in the oxysulfide BaZnOS: a new coordination environment for zinc in a condensed solid [529]

The performance of hybrid density functionals in solid state chemistry: the case of BaTiO [454]

Ab initio modeling of copper adhesion on regular BaTiO(0 0 1) surfaces [461]

**LANTHANUM (La Z=57)**

LaNiO, LaCuO [506]

LaMnO: Electronic structure of LaMnO in the ab initio crystal Hartree-Fock approximation [482]

Electronic and magnetic structure of LaMnO from hybrid density functional theory [484]

LaMnO (110) surface: ab initio Hartree-Fock calculations [483]

Wannier functions and chemical bonding in crystals with the perovskite-like structure: SrTiO, BaTiO, PbTiO, and LaMnO [481]

CaMnO:Spin and orbital ordering in CaMnO and LaMnO. UHF calculations and the Goodenough model [474]

LaCuO: Antiferromagnetic band structure - B3LYP calculation [514]

Ab initio evidence for the formation of impurity d(3z)(2)-(2)(r) holes in doped LaSrCuO [515]

Ferromagnetic polarons in LaCaMnO and LaCaMnO [475]

Charge ordered oxygen ions and bi- and tri-Mn polarons in LaCaMnO [418]

Hybrid DFT calculations of the atomic and electronic structure for ABO perovskite (001) surfaces [457]

Valence basis sets for lanthanide 4f-in-core pseudopotentials adapted for crystal orbital ab initio calculations [561]

**CERIUM (Ce Z=58)**

A Hartree-Fock periodic study of bulk Ceria [562]

Comparison of the bulk and surface properties of ceria and zirconia by ab initio investigations [541]

An ab initio study of CO adsorption on ceria (110) [563]

Valence basis sets for lanthanide 4f-in-core pseudopotentials adapted for crystal orbital ab initio calculations [561]

**PRASEODYMIUM (Pr Z=59)**

Valence basis sets for lanthanide 4f-in-core pseudopotentials adapted for crystal orbital ab initio calculations [561]

**NEODYMIUM (Nd Z=60)**

Valence basis sets for lanthanide 4f-in-core pseudopotentials adapted for crystal orbital ab initio calculations [561]

**PROMETHIUM (Pr Z=60)**

Valence basis sets for lanthanide 4f-in-core pseudopotentials adapted for crystal orbital ab initio calculations [561]

**HAFNIUM (Hf Z=72)**

Spectroscopic properties of oxygen vacancies in monoclinic HfO calculated with periodic and embedded cluster density functional theory [564]

**TANTALUM (Ta Z=73)**

SnS, SnSe ZrS, and TaS: Electronic structure of host lattices for intercalation compounds [383]

Structure and stability of TaON polymorphs [565]

**TUNGSTEN (W Z=74)**

WO cubic and tetragonal phase [195]

**PLATINUM (Pt Z=78)**

Periodic Density Functional theory study of Pt(111): surface features of slabs of different thickness [566]

Periodic DFT study of the Pt(111): A p(1x1) atomic oxygen interaction with the surface [567]

CsPt: A platinide (-II) exhibiting complete charge separation [559]

CO adsorption on the Pt(111) surface: a comparison of a gradient corrected functional and a hybrid functional [568]

**GOLD (Au Z=79)**

AuCl [550]

Mixed valent gold oxides: syntheses, structures, and properties of RbAuO, RbAuO, CsAuO [537]

Solid state density functional calculations for the group 11 monohalides [519]

Charge transfer and chemical hardness along a substitution path inmetastable Au-Sb alloys [557]

**MERCURY (Hg Z=80)**

Coordinated and clathrated guests in the HgAs] bicompartmental framework: synthesis, crystal and electronic structure, and properties of the novel supramolecular complexes [HgAs](CrBr)Br and [HgAs](FeBr)Hg [470]

Halbantiperovskites: on the crystal structure of the shandites (NiInS) and their structure relations to HgSCl and KSnO [510]

**LEAD (Pb Z=82)**

PbF: thermo-dynamical properties of ... [219]

PbF: First-principles study of the electronic structure of PbF in the cubic, orthorhombic, and hexagonal phases

PbS galena: [390]

PbS galena: a combined ab initio and photoelectron study [391]

PbS galena: First principles studies of the surface [392] PbS galena: Step edges on galena (100): Probing the basis for defect driven surface reactivity at the atomic scale [393]

SrTiO, BaTiO, PbTiO perovskites: Bulk properties and electronic structure [450]

Hybrid DFT calculations of the atomic and electronic structure for ABO perovskite (001) surfaces [457] [458]

Wannier functions and chemical bonding in crystals with the perovskite-like structure: SrTiO, BaTiO, PbTiO, and LaMnO [481]

Structural and electronic properties of PbTiO [456]

**BISMUTH (Bi Z=83)**

Ab initio study of a Bi impurity in CsNaYCl and YO: Comparison of perturbative and variational electron correlation methods [241]

Halbantiperovskites II: on the structure of PdBiS [400]