All Stories

  1. Effects of Zr dopants on properties of PtNi nanoparticles for ORR catalysis: A DFT modeling
  2. O 2 Dissociation on M@Pt Core–Shell Particles for 3d, 4d, and 5d Transition Metals
  3. Energetic Stability of Absorbed H in Pd and Pt Nanoparticles in a More Realistic Environment
  4. Reduced ceria nanofilms from structure prediction
  5. How to determine accurate chemical ordering in several nanometer large bimetallic crystallites from electronic structure calculations
  6. Revealing chemical ordering in Pt–Co nanoparticles using electronic structure calculations and X-ray photoelectron spectroscopy
  7. How Absorbed Hydrogen Affects the Catalytic Activity of Transition Metals
  8. How Absorbed Hydrogen Affects the Catalytic Activity of Transition Metals
  9. Adsorbed and Subsurface Absorbed Hydrogen Atoms on Bare and MgO(100)-Supported Pd and Pt Nanoparticles
  10. Rücktitelbild: Auf dem Weg zu größtmöglicher Effizienz bei der katalytischen Nutzung von Edelmetallen: atomar dispergiertes Oberflächen-Platin (Angew. Chem. 39/2014)
  11. Back Cover: Maximum Noble-Metal Efficiency in Catalytic Materials: Atomically Dispersed Surface Platinum (Angew. Chem. Int. Ed. 39/2014)
  12. Maximum Noble-Metal Efficiency in Catalytic Materials: Atomically Dispersed Surface Platinum
  13. Auf dem Weg zu größtmöglicher Effizienz bei der katalytischen Nutzung von Edelmetallen: atomar dispergiertes Oberflächen-Platin
  14. A DFT study of oxygen dissociation on platinum based nanoparticles
  15. O vacancies on steps on the CeO2(111) surface
  16. DFT studies of oxygen dissociation on the 116-atom platinum truncated octahedron particle
  17. Oxygen vacancies in self-assemblies of ceria nanoparticles
  18. Effect of MgO(100) support on structure and properties of Pd and Pt nanoparticles with 49-155 atoms
  19. ChemInform Abstract: Catalysis from First Principles: Towards Accounting for the Effects of Nanostructuring
  20. Catalysis from First Principles: Towards Accounting for the Effects of Nanostructuring
  21. Tuning the Surface Chemistry of Pd by Atomic C and H: A Microscopic Picture
  22. Geometric Arrangement of Components in Bimetallic PdZn/Pd(111) Surfaces Modified by CO Adsorption: A Combined Study by Density Functional Calculations, Polarization-Modulated Infrared Reflection Absorption Spectroscopy, and Temperature-Programmed Desor...
  23. Absolute Surface Step Energies: Accurate Theoretical Methods Applied to Ceria Nanoislands
  24. Water Chemistry on Model Ceria and Pt/Ceria Catalysts
  25. Formation of One-Dimensional Electronic States along the Step Edges of CeO 2 (111)
  26. CO oxidation by co-adsorbed atomic O on the Au(321) surface with Ag impurities: A mechanistic study from first-principles calculations
  27. Octahedrality versus tetrahedrality in stoichiometric ceria nanoparticles
  28. On the adsorption and formation of Pt dimers on the CeO2(111) surface
  29. Reassignment of the Vibrational Spectra of Carbonates, Formates, and Related Surface Species on Ceria: A Combined Density Functional and Infrared Spectroscopy Investigation
  30. Erratum: First-principles LDA+U and GGA+U study of cerium oxides: Dependence on the effective U parameter [Phys. Rev. B 75 , 035115 (2007)]
  31. Density Functional Modeling of the Interactions of Platinum Clusters with CeO 2 Nanoparticles of Different Size
  32. Formation of Superoxide Anions on Ceria Nanoparticles by Interaction of Molecular Oxygen with Ce 3+ Sites
  33. Bonding and vibrations of CHxO and CHx species (x=1–3) on a palladium nanoparticle representing model catalysts
  34. Support nanostructure boosts oxygen transfer to catalytically active platinum nanoparticles
  35. Silver residues as a possible key to a remarkable oxidative catalytic activity of nanoporous gold
  36. Effects of deposited Pt particles on the reducibility of CeO2(111)
  37. Adsorption, Oxidation State, and Diffusion of Pt Atoms on the CeO 2 (111) Surface
  38. ChemInform Abstract: Density Functional Studies of Alkali-Exchanged Zeolites. Cation Location at Six-Rings of Different Aluminum Content.
  39. Diffusion von Wasserstoff in Palladium-Nanopartikeln: entscheidende Begünstigung durch Kohlenstoff
  40. Hydrogen Diffusion into Palladium Nanoparticles: Pivotal Promotion by Carbon
  41. Fullerene: quantenchemische Rechnungen: Electronic Structure Calculations on Fullerenes and Their Derivatives. Von J. Cioslowski. Oxford University Press, Oxford, 1995. 281 S., geb., 49,50 £, ISBN 0-19-508806-9.
  42. Methane Activation by Platinum: Critical Role of Edge and Corner Sites of Metal Nanoparticles
  43. Stabilization of Au at edges of bimetallic PdAu nanocrystallites
  44. Greatly facilitated oxygen vacancy formation in ceria nanocrystallites
  45. Dramatic reduction of the oxygen vacancy formation energy in ceria particles: a possible key to their remarkable reactivity at the nanoscale
  46. ChemInform Abstract: Approaching Nanoscale Oxides: Models and Theoretical Methods
  47. Carbon on Platinum Substrates: From Carbidic to Graphitic Phases on the (111) Surface and on Nanoparticles †
  48. On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO2(111)
  49. Edge sites as a gate for subsurface carbon in palladium nanoparticles
  50. Mechanism of Selective Hydrogenation of α,β-Unsaturated Aldehydes on Silver Catalysts: A Density Functional Study
  51. Density Functional Theory Study of the Adsorption of Au Atom on Cerium Oxide: Effect of Low-Coordinated Surface Sites
  52. Approaching nanoscale oxides: models and theoretical methods
  53. Exploring Ce[sup 3+]/Ce[sup 4+] cation ordering in reduced ceria nanoparticles using interionic-potential and density-functional calculations
  54. ChemInform Abstract: Density Functional Studies of Model Cerium Oxide Nanoparticles.
  55. Atomic and Electronic Structure of Cerium Oxide Stepped Model Surfaces
  56. Towards size-converged properties of model ceria nanoparticles: Monitoring by adsorbed CO using DFT+U approach
  57. A Combined Density-Functional and IRAS Study on the Interaction of NO with Pd Nanoparticles: Identifying New Adsorption Sites with Novel Properties
  58. Density Functional Calculations of Pd Nanoparticles Using a Plane-Wave Method †
  59. How the C−O Bond Breaks during Methanol Decomposition on Nanocrystallites of Palladium Catalysts
  60. Density functional studies of coinage metal nanoparticles: scalability of their properties to bulk
  61. Density functional studies of model cerium oxide nanoparticles
  62. On the Mechanism of Formation of Metal Nanowires by Self-Assembly
  63. On the Mechanism of Formation of Metal Nanowires by Self-Assembly
  64. First-principles LDA + U and GGA + U study of cerium oxides: Dependence on the effective U parameter
  65. Adsorption and reaction of methanol on supported palladium catalysts: microscopic-level studies from ultrahigh vacuum to ambient pressure conditions
  66. Microscopic models of PdZn alloy catalysts: structure and reactivity in methanol decomposition
  67. A computational study of H2dissociation on silver surfaces: The effect of oxygen in the added row structure of Ag(110)
  68. Destabilization of adsorbed CO on the Pd(111) surface by subsurface carbon: Density functional studies
  69. Density Functional Embedded Cluster Study of Cu4, Ag4and Au4Species Interacting with Oxygen Vacancies on the MgO(001) Surface
  70. Oxygen atoms on the (111) surface of coinage metals: On the chemical state of the adsorbate
  71. Comparative Theoretical Study of Formaldehyde Decomposition on PdZn, Cu, and Pd Surfaces
  72. Adsorption and oxidation of NO on Au(111) surface: Density functional studies
  73. Adsorption of acrolein on single-crystal surfaces of silver: Density functional studies
  74. Density-functional model cluster studies of EPR g tensors of Fs+ centers on the surface of MgO
  75. C–O bond scission of methoxide on Pd nanoparticles: A density functional study
  76. Adsorption of Cu4, Ag4 and Au4 particles on the regular MgO(001) surface: A density functional study using embedded cluster models
  77. Electronic properties of thin Zn layers on Pd(111) during growth and alloying
  78. Adsorption of dimers and trimers of Cu, Ag, and Au on regular sites and oxygen vacancies of the MgO(001) surface: a density functional study using embedded cluster models
  79. Theoretical Aspects of Heterogeneous Catalysis: Applications of Density Functional Methods
  80. Single d-Metal Atoms on F s and F s + Defects of MgO(001):  A Theoretical Study across the Periodic Table
  81. Theoretical aspects of heterogeneous catalysis: Applications of density functional methods
  82. Adsorption of carbon on Pd clusters of nanometer size: A first-principles theoretical study
  83. Effect of Steps on the Decomposition of CH3O at PdZn Alloy Surfaces
  84. Transition metal clusters and supported species with metal–carbon bonds from first-principles quantum chemistry
  85. CH 3 O Decomposition on PdZn(111), Pd(111), and Cu(111). A Theoretical Study
  86. Computational Study of Model Pd−Zn Nanoclusters and Their Adsorption Complexes with CO Molecules
  87. Density Functional Study of Pd Nanoparticles with Subsurface Impurities of Light Element Atoms.
  88. Density functional study of methoxide decomposition on PdZn(100)
  89. Density functional study of Pd nanoparticles with subsurface impurities of light element atoms
  90. Theoretical study of segregation of Zn and Pd in Pd–Zn alloys
  91. Chapter 11 Quantum chemistry with the Douglas-Kroll-Hess approach to relativistic density functional theory: Efficient methods for molecules and materials
  92. Supported metal species and adsorption complexes on metal oxides and in zeolites: Density functional cluster model studies
  93. Surface structure and stability of PdZn and PtZn alloys: Density-functional slab model studies
  94. Density Functional Model Cluster Studies of Metal Cations, Atoms, Complexes, and Clusters in Zeolites
  95. Pd3 and Pt3 species on the α-Al2O3(0001) surface: cluster models embedded in an elastic polarizable environment
  96. Adsorption of Pd and Pt atoms on α-Al2O3(): density functional study of cluster models embedded in an elastic polarizable environment
  97. Electronic g values of Na+–NO and Cu+–NO complexes in zeolites: Analysis using a relativistic density functional method
  98. CO Adsorption on Pd Nanoparticles:  Density Functional and Vibrational Spectroscopy Studies
  99. Metal nanoparticles as models of single crystal surfaces and supported catalysts: Density functional study of size effects for CO/Pd(111)
  100. Calculation of Electronic g -Tensors Using a Relativistic Density Functional Douglas−Kroll Method
  101. Hydrogen-bonding effects on electronicg-tensors of semiquinone anion radicals: Relativistic density functional investigation
  102. Density functional embedded cluster calculations on Lewis acid centers of the α-Al2O3(0001) surface: Adsorption of a CO probe
  103. Cluster embedding in an elastic polarizable environment: Density functional study of Pd atoms adsorbed at oxygen vacancies of MgO(001)
  104. Density functional model cluster study of adsorption of acetylene on magnesium oxide
  105. Tungsten Atoms and Clusters Adsorbed on the MgO(001) Surface:  A Density Functional Study
  106. Ligand-Free Osmium Clusters Supported on MgO. A Density Functional Study
  107. Modification of structural and chemisorption properties of small palladium clusters supported on the MgO(001) surface from density functional calculations
  108. Density Functional Studies of Alkali-Exchanged Zeolites. Cation Location at Six-Rings of Different Aluminum Content
  109. Faujasite-Supported Ir 4 Clusters:  A Density Functional Model Study of Metal−Zeolite Interactions
  110. Comment on “First-principles determination of the bonding mechanism and adsorption energy for CO/MgO(001)” [Chem. Phys. Lett. 290 (1998) 255]
  111. A Surface Site as Polydentate Ligand of a Metal Complex:  Density Functional Studies of Rhenium Subcarbonyls Supported on Magnesium Oxide
  112. Adsorption of transition metal atoms on oxygen vacancies and regular sites of the MgO(001) surface
  113. Pd and Ag dimers and tetramers adsorbed at the MgO(001) surface: a density functional study
  114. Density functional study of M4 clusters (M=Cu, Ag, Ni, Pd) deposited on the regular MgO(001) surface
  115. Small Platinum Clusters in Zeolites:  A Density Functional Study of CO Adsorption on Electronically Modified Models
  116. Density Functional Study of Methane Interaction with Alkali and Alkaline-Earth Metal Cations in Zeolites
  117. CO Interaction with Alkali Metal Cations in Zeolites:  A Density Functional Model Cluster Study
  118. Steric Effects on Dinitrogen Cleavage by Three-Coordinate Molybdenum(III) Complexes:  A Molecular Mechanics Study
  119. Adsorption of Pd atoms and Pd4 clusters on the MgO(001) surface: a density functional study
  120. Structure and vibrations of adsorption complexes NH3Ru(001): Density functional model cluster studies
  121. Systematic Density Functional Study of the Adsorption of Transition Metal Atoms on the MgO(001) Surface
  122. Density Functional Study of N 2 Activation by Molybdenum(III) Complexes. Unusually Strong Relativistic Effects in 4d Metal Compounds
  123. Density functional cluster description of ionic materials: Improved boundary conditions for MgO clusters with the help of cation model potentials
  124. Density functional and infrared spectroscopy studies of bonding and vibrations of NH species adsorbed on the Ru(001) surface: a reassignment of the bending mode band
  125. Electron-Deficient Palladium Clusters in Zeolites and Their Complexes with Probe CO Molecules. A Density Functional Model Cluster Study
  126. A density functional study of CO adsorption on three- and five-coordinate Al in oxide systems
  127. Interaction of CO Molecules with Electron-Deficient Pt Atoms in Zeolites:  A Density Functional Model Cluster Study
  128. Electronic and Geometric Structure of Bimetallic Clusters:  Density Functional Calculations on [M 4 {Fe(CO) 4 } 4 ] 4- (M = Cu, Ag, Au) and [Ag 13 {Fe(CO) 4 } 8 ] n - ( n = 0−5)
  129. Adsorption of CO molecules on a MgO(001) surface. Model cluster density functional study employing a gradient-corrected potential
  130. On the electronic and geometric structure of bimetallic clusters. A comparison of the novel cluster Na6Pb to Na6Mg
  131. Acidic properties of [Al], [Ga] and [Fe] isomorphously substituted zeolites. Density functional model cluster study of the complexes with a probe CO molecule
  132. N2 and CO molecules as probes of zeolite acidity: an infrared spectroscopy and density functional investigation
  133. CO adsorption on the (001) surface of MgO: a comparison of Hartree-Fock and local density functional results
  134. Structural and vibrational properties of Ni(111)/NO adsorption complexes: a LCGTO-LDF model cluster investigation
  135. Structural features of the NO/Ru(001) adsorption complexes: A linear combination of Gaussian‐type orbitals local density functional model cluster analysis of high‐resolution electron energy loss spectroscopy data
  136. Bonding and vibration of CO molecules adsorbed on low-coordinated surface sites of MgO: a LCGTO-LDF cluster investigation
  137. CO bonding and vibrational modes on a perfect MgO(001) surface: LCGTO-LDF model cluster investigation
  138. Lateral Interaction between Adsorbates at Ionic Surfaces: Theoretical Investigation of the CO Vibrational Frequency Shift at MgO(001)
  139. An SCF X?SW study of the electronic structure and X-ray and photoelectron spectra of Fe(II) and Fe(III) hexacyano complexes in a cluster approach
  140. Anab initio investigation of the inner shell excited states of the molecule Cl2