All Stories

  1. Vapochromic properties versus metal ion coordination of β-bispyrazolato–copper(ii) coordination polymers: a first-principles investigation
  2. Hydrogen capture by porphyrins at the TiO2(110) surface
  3. Carbothermal Transformation of TiO2 into TiOxCy in UHV: Tracking Intrinsic Chemical Stabilities
  4. Stereoselective Photopolymerization of Tetraphenylporphyrin Derivatives on Ag(110) at the Sub-Monolayer Level
  5. Co- and Cu-Doped Titanates: Toward a New Generation of Catalytic Converters
  6. Theoretical Studies on Anatase and Less Common TiO2 Phases: Bulk, Surfaces, and Nanomaterials
  7. Atomic Structure and Special Reactivity Toward Methanol Oxidation of Vanadia Nanoclusters on TiO2(110)
  8. Electronic structure of SrTi1−xMxO3−δ (M=Co, Ni, Cu) perovskite-type doped-titanate crystals by DFT and DFT+U calculations
  9. Evolution of nanostructures of anatase TiO2 thin films grown on (001) LaAlO3
  10. Electronic properties of tetrakis(pentafluorophenyl)porphyrin
  11. Tuning the catalytic activity of Ag(110)-supported Fe phthalocyanine in the oxygen reduction reaction
  12. Magnéli-like phases in epitaxial anatase TiO 2 thin films
  13. Inside Cover: A Series of Isoreticular, Highly Stable, Porous Zirconium Oxide Based Metal-Organic Frameworks (Angew. Chem. Int. Ed. 37/2012)
  14. Innentitelbild: A Series of Isoreticular, Highly Stable, Porous Zirconium Oxide Based Metal-Organic Frameworks (Angew. Chem. 37/2012)
  15. A Series of Isoreticular, Highly Stable, Porous Zirconium Oxide Based Metal-Organic Frameworks
  16. A Series of Isoreticular, Highly Stable, Porous Zirconium Oxide Based Metal-Organic Frameworks
  17. Defects in Oxygen-Depleted Titanate Nanostructures
  18. [Zn10(μ4-S)(μ3-S)6(Py)9(SO4)3] as a molecular model of ZnS surfaces: an experimental and theoretical study
  19. [Zn10(µ4-S)(µ3-S)6(Py)9(SO4)3] as a molecular model of ZnS surfaces: an experimental and theoretical study
  20. 2D vs. 3D titanium dioxide: Role of dispersion interactions
  21. ChemInform Abstract: An Experimental and Theoretical Study of the Interaction of CH3OH and CH3SH with ZnO.
  22. ChemInform Abstract: A Comparative Theoretical Investigation of Three Sodalite Systems: Cd4S(AlO2)6, Zn4O(BO2)6, and Zn4S(BO2)6.
  23. Stability of TiO2 Polymorphs: Exploring the Extreme Frontier of the Nanoscale
  24. Molecular, Electronic, and Crystal Structures of Self-Assembled Hydrothermally Synthesized Zn(II)−Mercaptonicotinate: A Combined Spectroscopic and Theoretical Approach
  25. Coverage-Dependent Architectures of Iron Phthalocyanine on Ag(110): a Comprehensive STM/DFT Study
  26. Tetraphenylporphyrin electronic properties: a combined theoretical and experimental study of thin films deposited by SuMBD
  27. Hydroxylation of TiO2-B: insights from density functional calculations
  28. Structure and Stability of TiO2-B Surfaces: A Density Functional Study
  29. Tris(pyrazol-1-yl)borate and tris(pyrazol-1-yl)methane: A DFT study of their different binding capability toward Ag(I) and Cu(I) cations
  30. Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases
  31. Magnetic Properties and Vapochromic Reversible Guest-Induced Transformation in a Bispyrazolato Copper(II) Polymer: an Experimental and Dispersion-Corrected Density Functional Theory Study
  32. First Principles Study of Hydrated/Hydroxylated TiO2 Nanolayers: From Isolated Sheets to Stacks and Tubes
  33. Carbonyl copper(i) complexes with hydrotris(1,2,4-triazolyl)borate, hydrotris(pyrazolyl)borate, and tris(pyrazolyl)methaneligands: a DFT study
  34. Ultrathin TiO2 Films on (1×2)-Pt(110): a LEED, Photoemission, STM, and Theoretical Investigation
  35. Density Functional Theory Study of the Binding Capability of Tris(pyrazol-1-yl)methane toward Cu(I) and Ag(I) Cations
  36. Ab initio modeling of TiO2 nanosheets
  37. Mobility of Au on TiOx Substrates with Different Stoichiometry and Defectivity
  38. Temperature-Dependent Self-Assemblies of C60 on (1 × 2)-Pt(110):  A STM/DFT Investigation
  39. A Theoretical Study of Amine Bonding in Titanium Alkoxide Adducts
  40. The structure of a stoichiometric TiO2 nanophase on Pt(1 1 1)
  41. Strong Bonding of Single C60 Molecules to (1 × 2)-Pt(110):  an STM/DFT Investigation
  42. Spin−Orbit Relativistic Time-Dependent Density Functional Calculations of the Metal and Ligand Pre-Edge XAS Intensities of Organotitanium Complexes:  TiCl4, Ti(η5-C5H5)Cl3, and Ti(η5-C
  43. Chemistry of and on TiO2-anatase surfaces by DFT calculations: a partial review
  44. Bottom-Up Assembly of Single-Domain Titania Nanosheets on ( 1 × 2 ) − Pt ( 110 )
  45. Density Functional Theory Study of Formic Acid Adsorption on Anatase TiO2(001):  Geometries, Energetics, and Effects of Coverage, Hydration, and Reconstruction
  46. On the formation of [H3CSSCH3]+. ions from the bis(dimethylthio)mercury molecular ion
  47. First-Principles Studies of Vanadia−Titania Catalysts:  Beyond the Monolayer
  48. SO2 on TiO2(110) and Ti2O3(101̄2) Nonpolar Surfaces:  A DFT Study
  49. First Principles Studies of Vanadia?Titania Monolayer Catalysts: Mechanisms of NO Selective Reduction
  50. Experimental and QM/MM investigation of the hydrated silica surface reactivity
  51. First Principles Studies of Vanadia−Titania Monolayer Catalysts:  Mechanisms of NO Selective Reduction
  52. A theoretical study of the interaction of CO2 with hydroxylated α-alumina
  53. A comparative study of the CO chemisorption on Ti2O3(102) and V2O3(102) non-polar surfaces
  54. Interstitial O3 in silica: a molecular cluster density functional study
  55. Periodic Density Functional Theory Studies of Vanadia−Titania Catalysts:  Structure and Stability of the Oxidized Monolayer
  56. A theoretical study of the electronic structure of O2 interstitial impurities in silica
  57. A theoretical study of the chemisorption of H2O and H2S on the Ti2O3(101̄2) non-polar surface
  58. Experimental and Theoretical Study of the Interaction of CO2 with α-Al2O3
  59. Chemistry of the Strong Electrophilic Metal Fragment [99Tc(N)(PXP)]2+ (PXP = Diphosphine Ligand). A Novel Tool for the Selective Labeling of Small Molecules
  60. Small gold clusters on stoichiometric and defected TiO2 anatase (101) and their interaction with CO: A density functional study
  61. A Comparative Theoretical Investigation of Three Sodalite Systems:  Cd4S(AlO2)6, Zn4O(BO2)6, and Zn4S(BO2)6
  62. Erratum: Structure and energetics of stoichiometric TiO 2 anatase surfaces [Phys. Rev. B 63 , 155409 (2001)]
  63. A Comparative Study of CO Chemisorption on Al2O3 and Ti2O3 Nonpolar Surfaces
  64. Structure and energetics of stoichiometric TiO 2 anatase surfaces
  65. UV-Photoelectron Spectra of [M(η3-C3H5)2] (M = Ni, Pd, Pt) Revisited:  A Quasi-Relativistic Density Functional Study
  66. Theoretical Study of the Chemisorption of CO on Al2O3(0001)
  67. Photoemission and STM study of the electronic structure of Nb-doped TiO 2
  68. Erratum to “An experiment and theoretical study of the electronic and molecular structure of [Zn4(μ4-S){μ-S2P(OC2H5)2}6]: the first molecular model of ZnS”
  69. Organometallic Chemistry of Ph3PCCO. Synthesis, Characterization, X-ray Structure Determination, and Density Functional Study of the First Stable Bis-η1-ketenyl Complex, trans-[PtCl2{η1-C...
  70. Formic Acid Adsorption on Dry and Hydrated TiO2 Anatase (101) Surfaces by DFT Calculations
  71. An experimental and theoretical study of the electronic and molecular structure of [Zn4(?4-S){μ-S2P(OC2H5)2}6]: the first molecular model of ZnS
  72. A theoretical investigation of the relaxation effects induced on the ZnO(101̄0) surface by the chemisorption of H2 and CO
  73. A theoretical study of the H2O and H2S chemisorption on Cu2O(111)
  74. Density functional studies of molecular chemisorption on TiO2 (110)
  75. Molecular Chemisorption of TiO2(110):  A Local Point of View
  76. Experimental and Theoretical Investigation of the Molecular and Electronic Structure of [Zn4(μ4-S){μ-S2As(CH3)2}6] and [Cd4(μ4-S){μ-S2As(CH3)<...
  77. A comparative study of the NH3 chemisorption on ZnO(101̄0) and Cu2O(111) non-polar surfaces
  78. Electronic structure of Nb impurities in and on TiO2
  79. Molecular Chemisorption on TiO2(110):  A Local Point of View
  80. Structure and Energetics of Water Adsorbed at TiO 2 Anatase \(101\) and \(001\) Surfaces
  81. Theoretical Investigation of the Chemisorption of H2 and CO on the ZnO(101̄0) Surface
  82. Synthesis, X-ray structure and bonding of tris(2,2-6,6-tetramethylheptane-3,5-dionato) bismuth(III)
  83. The adsorption of small molecules on the TiO2 anatase (101) surface by first-principles molecular dynamics
  84. Erratum to “A theoretical study of the CO and NO chemisorption on Cu2O(111)” [Surface Science 387 (1997) L1079]
  85. LCAO-LDA Study of the chemisorption of formate on Cu(110) and Ag(110) surfaces
  86. A comparative study of CO and NO chemisorption on Cu2O(111) and Ag2O(111) non-polar surfaces
  87. A theoretical study of the CO and NO chemisorption on Cu2O(111)
  88. An Experimental and Theoretical Study of the Electronic Structure of Zinc Thiophenolate-Capped Clusters
  89. H2 adsorption/desorption at Si(111)-(7 × 7): a density functional study
  90. An LCAO-LDF study of the chemisorption of H2O and H2S on ZnO(0001) and ZnO(101̄0)
  91. A LCAO-LDF study of Br∅nsted acids chemisorption on ZnO(0001)
  92. An experimental and theoretical study of the interaction of CH3OH and CH3SH with ZnO
  93. Binding Sites, Migration Paths, and Barriers for Hydrogen on Si(111)-(7 × 7)
  94. A theoretical investigation of Brønsted acids chemisorption on ZnO(0001)
  95. Binding and diffusion of hydroxyl radicals on Si(100): A first-principles study
  96. A molecular cluster approach to the study of the bonding of CO and NH3 to a d10 ion on ZnO(0001) and CuCl(111)
  97. A theoretical and experimental investigation of the electronic structure of alpha -Fe2O3thin films
  98. Density functional study of H2 desorption from monohydride and dihydride Si(100) surfaces
  99. Coordination chemistry of CO and NH3 on CuCl(111): an experimental and theoretical study of the CO and NH3 bonding to a d10 ion
  100. Surface carboxylate species on Cu(100) studied by angle-scanned photoelectron diffraction and LCAO-LDF calculations
  101. Pairing of hydrogen atoms on the Si(100)-(2×1) surface: The role of interactions among dimers
  102. A LCAO-LDF study of CO and NH3 chemisorption on ZnO(0001)
  103. A LCAO-LDF study of formate chemisorption on Cu(100)
  104. Coordination chemistry of CO and NH3 on ZnO(0001): a molecular cluster study of the CO and NH3 bonding interaction with a d10 ion
  105. Energetics of atomic hydrogen diffusion on Si(100)
  106. Energetics of atomic hydrogen diffusion on Si(100)
  107. Experimental investigation of the electronic structures of enneacarbonylbis(.mu.3-X-methylidyne)triiron complexes (X = H, F, Cl, Br) by means of He I/He II gas-phase UV photoelectron spectroscopy
  108. Zn4O(O2CNEt2)6: a further molecular model of ZnO
  109. Molecular-cluster model of the electronic structure of substitutional copper in zinc oxide
  110. Theoretical study of SiH 3 -defect stability and formation on the H-saturated Si(100)1×1 surface
  111. Hexakis(acetato)oxotetrazinc, a well-tailored molecular model of zinc oxide. An experimental and theoretical investigation of the electronic structure of Zn4O(acetate)6 and ZnO by means of UV and x-ray photoelectron spectroscopies and first principle l...
  112. A theoretical investigation of the electronic structure, hyperfine properties and binding energies of muonium centres in cuprous chloride
  113. A theoretical investigation of the hyperfine properties of normal and anomalous muonium in elemental semiconductors: Diamond, silicon and germanium
  114. Experimental and theoretical investigation of the electronic structure of two isoelectronic binuclear clusters. UV-PES and DV-X.alpha. study of ruthenium ethanediyldiamido carbonyl, Ru2(CO)6[.mu.,.mu.'-N(R)CH2CH2N(R)], and iron ruthenium ethanediyldiam...
  115. A molecular cluster approach to the electronic structure of anomalous muonium in diamond
  116. Electronic structure of Ru3(CO)6(CH3CCHCH = NC3H7-i)2 as indicated by UV-photoelectron spectroscopy and DV-Xα quantum mechanical calculations
  117. Synthesis and reactivity of dimethylindium derivatives: molecular and electronic structure of bis(μ-diethylamido)-tetramethyldi-indium(III)
  118. Molecular cluster model of the electronic structure of substitutional impurities in gallium arsenide
  119. Ruthenium carbonyl 1,4-diaza-1,3-butadiene (R-DAB) complexes. A theoretical and experimental investigation of the electronic structure of Ru2(CO)4(R-DAB)(.mu.-CO) and Ru2(CO)4(R-DAB)(.mu.-HC.tplbond.CH)
  120. Combined UV-PES and theoretical study of binuclear M2(CO)6(C4H4) complexes (M = Fe, Ru, Os)
  121. A DV-Xα theoretical investigation of the electronic structure of some tris(cyclopentadienyl) complexes of U(IV)
  122. Structure of (Z)-N-benzoyl-α,β-dehydroleucine
  123. Conformational and electronic effects in dehydroaminoacid derivatives
  124. Electronic structure of bimetallic "flyover-bridge" derivatives. UV-PES and ab initio study of [cyclic] Fe2(CO)6[R-C2-R)2CO] and [cyclic] Ru2(CO)6[(R-C2-R)2CO] (R = C2H5)
  125. Helium(He I and He II) photoelectron spectra of nickel(II), palladium(II) and platinum(II) diethyldithiocarbamate complexes