All Stories

  1. Stability of nanostructured silver-platinum alloys
  2. Structure and Vibrational Properties of Potassium-Promoted Tungsten Oxide Catalyst Monomeric Sites Supported on Alumina (K2O/WO3/Al2O3) Characterized Using Periodic Density Functional Theory
  3. Characterization of hydroxylated amorphous silica: a numerical approach
  4. Theoretical and experimental insight into zinc loading on mesoporous silica
  5. Rationalizing the formation of binary mixed thiol self-assembled monolayers
  6. Molecular Picture of the Adsorption of Ibuprofen and Benzoic Acid on Hydrated Amorphous Silica through DFT-D Calculations Combined with Solid-State NMR Experiments
  7. Nanophase Segregation of Self-Assembled Monolayers on Gold Nanoparticles
  8. Does the S−H Bond Always Break after Adsorption of an Alkylthiol on Au(111)?
  9. Interaction of Hydrogen with Au Modified by Pd and Rh in View of Electrochemical Applications
  10. Characterization of zeolitic intraframework molybdenum sites
  11. Characterization of Phosphate Species on Hydrated Anatase TiO 2 Surfaces
  12. Hydration in silica based mesoporous materials: a DFT model
  13. Dibenzyl disulfide adsorption on Cu(111) surface: a DFT study
  14. Bimodal Acidity at the Amorphous Silica/Water Interface
  15. Adsorption and self-assembly of bio-organic molecules at model surfaces: A route towards increased complexity
  16. Operando characterization and DFT modelling of nanospinels: Some examples showing the relationship with catalytic activity
  17. An Experimental and Theoretical Approach to Investigate the Effect of Chain Length on Aminothiol Adsorption and Assembly on Gold
  18. Methanol Oxidation to Formaldehyde on VSiBEA Zeolite: A Combined DFT/vdW/Transition Path Sampling and Experimental Study
  19. Theoretical study of dibenzyl disulfide adsorption on Cu7 cluster as a first approximation to sulfur-induced copper corrosion process
  20. Melanin Polymerization Held in Check: A Composite of Dihydroxyphenylalanine with Zeolite Beta
  21. Catalytic properties of Au electrodes modified by an underlayer of Pd
  22. A DFT-D study of hydrogen adsorption on functionalized graphene
  23. Supported and inserted monomeric niobium oxide species on/in silica: a molecular picture
  24. DFT Atomistic Thermodynamics Applied To Elucidate the Driving Force behind Glutamic Acid Self-Assemblies on Silver (100) Surface
  25. ChemInform Abstract: Ionic Nanoparticle Networks: Development and Perspectives in the Landscape of Ionic Liquid Based Materials
  26. Exploring the Molecular Structure of Imidazolium-Silica-Based Nanoparticle Networks by Combining Solid-State NMR Spectroscopy and First-Principles Calculations
  27. The amorphous silica–liquid water interface studied byab initiomolecular dynamics (AIMD): local organization in global disorder
  28. Reactivity of gold nanoparticles towards N-heterocyclic carbenes
  29. Characterization of NTCDI supra-molecular networks on Au(111); combining STM, IR and DFT calculations
  30. Characterization of molybdenum monomeric oxide species supported on hydroxylated silica: a DFT study
  31. Ionic nanoparticle networks: development and perspectives in the landscape of ionic liquid based materials
  32. Characterization of Two-Dimensional Chiral Self-Assemblies l- and d-Methionine on Au(111)
  33. Hydration Dynamics for Vanadia/Titania Catalysts at High Loading: A Combined Theoretical and Experimental Study
  34. Unraveling the Self-Assembly of the (S)-Glutamic Acid “Flower” Structure on Ag(100)
  35. Surface Reduction Mechanism of Cerium–Gallium Mixed Oxides with Enhanced Redox Properties
  36. Structure of Monomeric Chromium(VI) Oxide Species Supported on Silica: Periodic and Cluster DFT Studies
  37. A Molecular Picture of the Adsorption of Glycine in Mesoporous Silica through NMR Experiments Combined with DFT-D Calculations
  38. Whewellite, CaC2O4⋅H2O: structural study by a combined NMR, crystallography and modelling approach
  39. Adsorption of l-DOPA Intercalated in Hydrated Na-Saponite Clay: A Combined Experimental and Theoretical Study
  40. Chromium sites in zeolite framework: Chromyl or chromium hydroxyl groups?
  41. Drastic Au(111) Surface Reconstruction upon Insulin Growth Factor Tripeptide Adsorption
  42. Probing Acid–Base Properties in Group V Aluminum Containing Zeolites
  43. Unravelling the enhanced reactivity of bulk CeO2 doped with gallium: A periodic DFT study
  44. Chromium Oxide Species Supported on Silica: A Representative Periodic DFT Model
  45. Dynamics of Hydration in Vanadia–Titania Catalysts at Low Loading: A Theoretical and Experimental Study
  46. The synergistic power of theory and experiment in the field of catalysis
  47. Effect of Coverage and Defects on the Adsorption of Propanethiol on Au(111) Surface: A Theoretical Study
  48. Exploring Metal Oxides: A Theoretical Approach
  49. Investigation of the Interface in Silica-Encapsulated Liposomes by Combining Solid State NMR and First Principles Calculations
  50. Comparison of competition between T=O and T–OH groups in vanadium, niobium, tantalum BEA zeolite and SOD based zeolites
  51. Combined ATR-FTIR and DFT Study of Cyclohexanone Adsorption on Hydrated TiO2 Anatase Surfaces
  52. Structure of clean and hydrated α-Al2O3 (11̄02) surfaces: implication on surface charge
  53. Group V metal substitution in silicate model zeolites: In search for the active site
  54. Different Kinds of Tetrahedral V Species in Vanadium-Containing Zeolites Evidenced by Diffuse Reflectance UV−vis, Raman, and Periodic Density Functional Theory
  55. Density Functional Theory Modeling and Calculation of NMR Parameters: An ab Initio Study of the Polymorphs of Bulk Glycine
  56. Probing acid–base sites in vanadium redox zeolites by DFT calculation and compared with FTIR results
  57. The Formation of Gold Clusters Supported on Mesoporous Silica Material Surfaces: A Molecular Picture
  58. Self-Assembly of ( S )-Glutamic Acid on Ag(100): A Combined LT-STM and Ab Initio Investigation
  59. What Do Tantalum Framework Sites Look Like in Zeolites? A Combined Theoretical and Experimental Investigation
  60. AuS and SH Bond Formation/Breaking during the Formation of Alkanethiol SAMs on Au(111): A Theoretical Study
  61. What Do the Niobium Framework Sites Look Like in Redox Zeolites? A Combined Theoretical and Experimental Investigation
  62. Exploring the reactivity of framework vanadium, niobium, and tantalum sites in zeolitic materials using DFT reactivity descriptors
  63. Stability of Binary SAMs Formed by ω-Acid and Alcohol Functionalized Thiol Mixtures
  64. Gold Grafted to Mesoporous Silica Surfaces, a Molecular Picture
  65. Theoretical investigation of the inversion parameter in Co3−sAlsO4 (s=0–3) spinel structures
  66. Characterization of Supported Vanadium Oxide Species on Silica: A Periodic DFT Investigation
  67. Exploring the reactivity of intraframework vanadium, niobium and tantalum sites in zeolitic materials using the molecular electrostatic potential
  68. What do vanadium framework sites look like in redox model silicate zeolites?
  69. Nature of vanadium species in V substituted zeolites: A combined experimental and theoretical study
  70. Cation distributions on CoAl2O4and Co2AlO4spinels: pressure and temperature effects
  71. Ab Initio Study of the Hydroxylated Surface of Amorphous Silica: A Representative Model
  72. Reactivity of gas-phase, crystal and supported V2O5 systems studied using density functional theory based reactivity indices
  73. Elucidation of the low coverage chiral adsorption assembly of l-lysine on Cu(110) surface: A theoretical study
  74. Exploring the reactivity of mixed ω-functionalized undecanethiol self-assembled monolayers—A DFT study
  75. DFT study of the adsorption of microsolvated glycine on a hydrophilic amorphous silica surface
  76. Characterization of ω-Functionalized Undecanethiol Mixed Self-Assembled Monolayers on Au(111):  A Combined Polarization Modulation Infrared Reflection−Absorption Spectroscopy/X-ray Photoelectron Spectroscopy/Periodic Density Functional Theory Study
  77. A Theoretical Study on the Electronic Structure of Au−XO(0,-1,+1) (X = C, N, and O) Complexes:  Effect of an External Electric Field
  78. Prediction of Gold Zigzag Nanotube-like Structure Based on Au 32 Units: A Quantum Chemical Study
  79. Experimental and Density Functional Theory Study of the Vibrational Properties of 2-Mercaptobenzimidazole in Interaction with Gold
  80. Oxygen adsorption on gold nanofacets and model clusters
  81. Molecular oxygen adsorption on electropositive nano gold tips
  82. DFT study of the water/MgO(100) interface in acidic and basic media
  83. Modeling study of the influences of the aromatic transitions and the local environment on the far-UV rotational strengths in TEM-1 β-lactamase
  84. Lithium insertion and mobility in the TiO2-anatase/titanate structure: A periodic DFT study
  85. DFT Study of Oxygen Adsorption on Modified Nanostructured Gold Pyramids
  86. Mechanisms of generation of the rotational strengths in TEM-1 β-lactamase. Part II: theoretical study of the effects of the electrostatic interactions in the near-UV
  87. Adsorption of the Butene Isomers in Faujasite: A Combined ab-Initio Theoretical and Experimental Study
  88. Raman and DFT study of the vibrational properties of somepara-substituted benzohydroxamic acids: towards an interpretation of SER spectra
  89. Adsorption energy surfaces in faujasite type zeolites
  90. An ab Initio Study of the Interaction of SCN - with a Silver Electrode:  The Prediction of Vibrational Frequencies
  91. Density functional theory study of the conformation and energetics of silanol and disiloxane
  92. Henry constants predicted using multipole expansion for the interaction energies
  93. An ab initio study of adsorption related properties of diatomic molecules in zeolites
  94. Performance and basis set dependence of density functional theory dipole and quadrupole moments
  95. Quantum chemical calculation of Henry constants of diatomic molecules in faujasite-type zeolites
  96. Ab initio study of the bridging hydroxyl acidity and stability in the 12-membered ring of zeolites
  97. Calculation of adsorption energies of molecules in cages: a density functional approach