All Stories

  1. Stability of nanostructured silver-platinum alloys

    Article • Journal of Alloys and Compounds, January 2019, Elsevier

    Dr Frederik Tielens

  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

    Article • The Journal of Physical Chemistry C, October 2018, American Chemical Society (ACS)

    Dr Frederik Tielens

  3. Characterization of hydroxylated amorphous silica: a numerical approach

    Article • Adsorption, February 2018, Springer Science + Business Media

    Dr Frederik Tielens

  4. Theoretical and experimental insight into zinc loading on mesoporous silica

    Article • Microporous and Mesoporous Materials, January 2018, Elsevier

    Dr Frederik Tielens

  5. Rationalizing the formation of binary mixed thiol self-assembled monolayers

    Article • Materials Today Chemistry, September 2017, Elsevier

    Dr Frederik Tielens

  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

    Article • The Journal of Physical Chemistry C, August 2017, American Chemical Society (ACS)

    Dr Frederik Tielens

  7. Nanophase Segregation of Self-Assembled Monolayers on Gold Nanoparticles

    Article • ACS Nano, June 2017, American Chemical Society (ACS)

    Dr Frederik Tielens

  8. Does the S−H Bond Always Break after Adsorption of an Alkylthiol on Au(111)?

    Article • Chemistry - A European Journal, December 2016, Wiley

    Dr Frederik Tielens

  9. Interaction of Hydrogen with Au Modified by Pd and Rh in View of Electrochemical Applications

    Article • Computation, July 2016, MDPI AG

    Dr Frederik Tielens

  10. Characterization of zeolitic intraframework molybdenum sites

    Article • Microporous and Mesoporous Materials, May 2016, Elsevier

    Dr Frederik Tielens

  11. Characterization of Phosphate Species on Hydrated Anatase TiO 2 Surfaces

    Article • Langmuir, February 2016, American Chemical Society (ACS)

    Dr Frederik Tielens

  12. Hydration in silica based mesoporous materials: a DFT model

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Dr Frederik Tielens

  13. Dibenzyl disulfide adsorption on Cu(111) surface: a DFT study

    Article • Theoretical Chemistry Accounts, December 2015, Springer Science + Business Media

    Dr Frederik Tielens

  14. Bimodal Acidity at the Amorphous Silica/Water Interface

    Article • The Journal of Physical Chemistry C, December 2015, American Chemical Society (ACS)

    Dr Frederik Tielens

  15. Adsorption and self-assembly of bio-organic molecules at model surfaces: A route towards increased complexity

    Article • Surface Science Reports, December 2015, Elsevier

    Dr Frederik Tielens

  16. Operando characterization and DFT modelling of nanospinels: Some examples showing the relationship with catalytic activity

    Article • Applied Catalysis A General, September 2015, Elsevier

    Dr Frederik Tielens

  17. An Experimental and Theoretical Approach to Investigate the Effect of Chain Length on Aminothiol Adsorption and Assembly on Gold

    Article • Chemistry - A European Journal, August 2015, Wiley

    Dr Frederik Tielens

  18. Methanol Oxidation to Formaldehyde on VSiBEA Zeolite: A Combined DFT/vdW/Transition Path Sampling and Experimental Study

    Article • The Journal of Physical Chemistry C, June 2015, American Chemical Society (ACS)

    Dr Frederik Tielens

  19. Theoretical study of dibenzyl disulfide adsorption on Cu7 cluster as a first approximation to sulfur-induced copper corrosion process

    Article • Theoretical Chemistry Accounts, May 2015, Springer Science + Business Media

    Dr Frederik Tielens

  20. Melanin Polymerization Held in Check: A Composite of Dihydroxyphenylalanine with Zeolite Beta

    Article • The Journal of Physical Chemistry C, April 2015, American Chemical Society (ACS)

    Dr Frederik Tielens

  21. Catalytic properties of Au electrodes modified by an underlayer of Pd

    Article • Surface Science, January 2015, Elsevier

    Dr Frederik Tielens

  22. A DFT-D study of hydrogen adsorption on functionalized graphene

    Article • RSC Advances, January 2015, Royal Society of Chemistry

    Dr Frederik Tielens

  23. Supported and inserted monomeric niobium oxide species on/in silica: a molecular picture

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Dr Frederik Tielens

  24. DFT Atomistic Thermodynamics Applied To Elucidate the Driving Force behind Glutamic Acid Self-Assemblies on Silver (100) Surface

    Article • The Journal of Physical Chemistry C, December 2014, American Chemical Society (ACS)

    Dr Frederik Tielens

  25. ChemInform Abstract: Ionic Nanoparticle Networks: Development and Perspectives in the Landscape of Ionic Liquid Based Materials

    Article • ChemInform, September 2014, Wiley

    Dr Frederik Tielens

  26. Exploring the Molecular Structure of Imidazolium-Silica-Based Nanoparticle Networks by Combining Solid-State NMR Spectroscopy and First-Principles Calculations

    Article • Chemistry - A European Journal, September 2014, Wiley

    Dr Frederik Tielens

  27. The amorphous silica–liquid water interface studied byab initiomolecular dynamics (AIMD): local organization in global disorder

    Article • Journal of Physics Condensed Matter, May 2014, Institute of Physics Publishing

    Dr Frederik Tielens

  28. Reactivity of gold nanoparticles towards N-heterocyclic carbenes

    Article • Dalton Transactions, January 2014, Royal Society of Chemistry

    Dr Frederik Tielens

  29. Characterization of NTCDI supra-molecular networks on Au(111); combining STM, IR and DFT calculations

    Article • RSC Advances, January 2014, Royal Society of Chemistry

    Dr Frederik Tielens

  30. Characterization of molybdenum monomeric oxide species supported on hydroxylated silica: a DFT study

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Dr Frederik Tielens

  31. Ionic nanoparticle networks: development and perspectives in the landscape of ionic liquid based materials

    Article • Chemical Communications, January 2014, Royal Society of Chemistry

    Dr Frederik Tielens

  32. Characterization of Two-Dimensional Chiral Self-Assemblies l- and d-Methionine on Au(111)

    Article • Langmuir, December 2013, American Chemical Society (ACS)

    Dr Frederik Tielens

  33. Hydration Dynamics for Vanadia/Titania Catalysts at High Loading: A Combined Theoretical and Experimental Study

    Article • The Journal of Physical Chemistry C, November 2013, American Chemical Society (ACS)

    Dr Frederik Tielens

  34. Unraveling the Self-Assembly of the (S)-Glutamic Acid “Flower” Structure on Ag(100)

    Article • Langmuir, June 2013, American Chemical Society (ACS)

    Dr Frederik Tielens

  35. Surface Reduction Mechanism of Cerium–Gallium Mixed Oxides with Enhanced Redox Properties

    Article • The Journal of Physical Chemistry C, April 2013, American Chemical Society (ACS)

    Dr Frederik Tielens

  36. Structure of Monomeric Chromium(VI) Oxide Species Supported on Silica: Periodic and Cluster DFT Studies

    Article • The Journal of Physical Chemistry C, April 2013, American Chemical Society (ACS)

    Dr Frederik Tielens

  37. A Molecular Picture of the Adsorption of Glycine in Mesoporous Silica through NMR Experiments Combined with DFT-D Calculations

    Article • The Journal of Physical Chemistry C, February 2013, American Chemical Society (ACS)

    Dr Frederik Tielens

  38. Whewellite, CaC2O4⋅H2O: structural study by a combined NMR, crystallography and modelling approach

    Article • CrystEngComm, January 2013, Royal Society of Chemistry

    Dominique Bazin, Dr Frederik Tielens

  39. Adsorption ofl-DOPA Intercalated in Hydrated Na-Saponite Clay: A Combined Experimental and Theoretical Study

    Article • The Journal of Physical Chemistry C, December 2012, American Chemical Society (ACS)

    Dr Frederik Tielens

  40. Chromium sites in zeolite framework: Chromyl or chromium hydroxyl groups?

    Article • Microporous and Mesoporous Materials, September 2012, Elsevier

    Dr Frederik Tielens

  41. Drastic Au(111) Surface Reconstruction upon Insulin Growth Factor Tripeptide Adsorption

    Article • Journal of the American Chemical Society, April 2012, American Chemical Society (ACS)

    Dr Frederik Tielens

  42. Probing Acid–Base Properties in Group V Aluminum Containing Zeolites

    Article • The Journal of Physical Chemistry C, January 2012, American Chemical Society (ACS)

    Dr Frederik Tielens

  43. Unravelling the enhanced reactivity of bulk CeO2 doped with gallium: A periodic DFT study

    Article • Chemical Physics Letters, January 2012, Elsevier

    Dr Frederik Tielens

  44. Chromium Oxide Species Supported on Silica: A Representative Periodic DFT Model

    Article • The Journal of Physical Chemistry C, December 2011, American Chemical Society (ACS)

    Dr Frederik Tielens

  45. Dynamics of Hydration in Vanadia–Titania Catalysts at Low Loading: A Theoretical and Experimental Study

    Article • The Journal of Physical Chemistry C, November 2011, American Chemical Society (ACS)

    Dr Frederik Tielens

  46. The synergistic power of theory and experiment in the field of catalysis

    Article • Catalysis Today, November 2011, Elsevier

    Dr Frederik Tielens

  47. Effect of Coverage and Defects on the Adsorption of Propanethiol on Au(111) Surface: A Theoretical Study

    Article • Langmuir, November 2011, American Chemical Society (ACS)

    Dr Frederik Tielens

  48. Exploring Metal Oxides: A Theoretical Approach

    Article • October 2011, Wiley

    Dr Frederik Tielens

  49. Investigation of the Interface in Silica-Encapsulated Liposomes by Combining Solid State NMR and First Principles Calculations

    Article • Journal of the American Chemical Society, October 2011, American Chemical Society (ACS)

    Dr Frederik Tielens

  50. Comparison of competition between T=O and T–OH groups in vanadium, niobium, tantalum BEA zeolite and SOD based zeolites

    Article • Chemical Physics Letters, September 2011, Elsevier

    Dr Frederik Tielens

  51. Combined ATR-FTIR and DFT Study of Cyclohexanone Adsorption on Hydrated TiO2 Anatase Surfaces

    Article • The Journal of Physical Chemistry C, July 2011, American Chemical Society (ACS)

    Dr Frederik Tielens

  52. Structure of clean and hydrated α-Al2O3 (11̄02) surfaces: implication on surface charge

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Dr Frederik Tielens

  53. Group V metal substitution in silicate model zeolites: In search for the active site

    Article • Chemical Physics Letters, December 2010, Elsevier

    Dr Frederik Tielens

  54. Different Kinds of Tetrahedral V Species in Vanadium-Containing Zeolites Evidenced by Diffuse Reflectance UV−vis, Raman, and Periodic Density Functional Theory

    Article • The Journal of Physical Chemistry C, November 2010, American Chemical Society (ACS)

    Dr Frederik Tielens

  55. Density Functional Theory Modeling and Calculation of NMR Parameters: An ab Initio Study of the Polymorphs of Bulk Glycine

    Article • Crystal Growth & Design, July 2010, American Chemical Society (ACS)

    Dr Frederik Tielens

  56. Probing acid–base sites in vanadium redox zeolites by DFT calculation and compared with FTIR results

    Article • Catalysis Today, July 2010, Elsevier

    Dr Frederik Tielens

  57. The Formation of Gold Clusters Supported on Mesoporous Silica Material Surfaces: A Molecular Picture

    Article • The Journal of Physical Chemistry C, May 2010, American Chemical Society (ACS)

    Dr Frederik Tielens

  58. Self-Assembly of ( S )-Glutamic Acid on Ag(100): A Combined LT-STM and Ab Initio Investigation

    Article • Langmuir, May 2010, American Chemical Society (ACS)

    Dr Frederik Tielens

  59. What Do Tantalum Framework Sites Look Like in Zeolites? A Combined Theoretical and Experimental Investigation

    Article • The Journal of Physical Chemistry C, May 2010, American Chemical Society (ACS)

    Dr Frederik Tielens

  60. AuS and SH Bond Formation/Breaking during the Formation of Alkanethiol SAMs on Au(111): A Theoretical Study

    Article • The Journal of Physical Chemistry C, May 2010, American Chemical Society (ACS)

    Dr Frederik Tielens

  61. What Do the Niobium Framework Sites Look Like in Redox Zeolites? A Combined Theoretical and Experimental Investigation

    Article • The Journal of Physical Chemistry C, January 2010, American Chemical Society (ACS)

    Dr Frederik Tielens

  62. Exploring the reactivity of framework vanadium, niobium, and tantalum sites in zeolitic materials using DFT reactivity descriptors

    Article • Journal of Computational Chemistry, September 2009, Wiley

    Dr Frederik Tielens

  63. Stability of Binary SAMs Formed by ω-Acid and Alcohol Functionalized Thiol Mixtures

    Article • Langmuir, September 2009, American Chemical Society (ACS)

    Dr Frederik Tielens

  64. Gold Grafted to Mesoporous Silica Surfaces, a Molecular Picture

    Article • The Journal of Physical Chemistry C, August 2009, American Chemical Society (ACS)

    Dr Frederik Tielens

  65. Theoretical investigation of the inversion parameter in Co3−sAlsO4 (s=0–3) spinel structures

    Article • Solid State Ionics, June 2009, Elsevier

    Dr Frederik Tielens

  66. Characterization of Supported Vanadium Oxide Species on Silica: A Periodic DFT Investigation

    Article • The Journal of Physical Chemistry C, June 2009, American Chemical Society (ACS)

    Dr Frederik Tielens

  67. Exploring the reactivity of intraframework vanadium, niobium and tantalum sites in zeolitic materials using the molecular electrostatic potential

    Article • Journal of Molecular Structure THEOCHEM, June 2009, Elsevier

    Dr Frederik Tielens

  68. What do vanadium framework sites look like in redox model silicate zeolites?

    Article • Microporous and Mesoporous Materials, March 2009, Elsevier

    Dr Frederik Tielens

  69. Nature of vanadium species in V substituted zeolites: A combined experimental and theoretical study

    Article • Catalysis Today, December 2008, Elsevier

    Dr Frederik Tielens

  70. Cation distributions on CoAl2O4and Co2AlO4spinels: pressure and temperature effects

    Article • High Pressure Research, December 2008, Taylor & Francis

    Dr Frederik Tielens

  71. Ab Initio Study of the Hydroxylated Surface of Amorphous Silica: A Representative Model

    Article • Chemistry of Materials, May 2008, American Chemical Society (ACS)

    Dr Frederik Tielens

  72. Reactivity of gas-phase, crystal and supported V2O5 systems studied using density functional theory based reactivity indices

    Article • Chemical Physics Letters, April 2008, Elsevier

    Dr Frederik Tielens

  73. Elucidation of the low coverage chiral adsorption assembly of l-lysine on Cu(110) surface: A theoretical study

    Article • Surface Science, March 2008, Elsevier

    Dr Frederik Tielens

  74. Exploring the reactivity of mixed ω-functionalized undecanethiol self-assembled monolayers—A DFT study

    Article • International Journal of Quantum Chemistry, January 2008, Wiley

    Dr Frederik Tielens

  75. DFT study of the adsorption of microsolvated glycine on a hydrophilic amorphous silica surface

    Article • Physical Chemistry Chemical Physics, January 2008, Royal Society of Chemistry

    Dr Frederik Tielens

  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

    Article • The Journal of Physical Chemistry C, December 2007, American Chemical Society (ACS)

    Dr Frederik Tielens

  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

    Article • The Journal of Physical Chemistry A, November 2007, American Chemical Society (ACS)

    Dr Frederik Tielens

  78. Prediction of Gold Zigzag Nanotube-like Structure Based on Au 32 Units: A Quantum Chemical Study

    Article • The Journal of Physical Chemistry C, July 2007, American Chemical Society (ACS)

    Dr Frederik Tielens

  79. Experimental and Density Functional Theory Study of the Vibrational Properties of 2-Mercaptobenzimidazole in Interaction with Gold

    Article • The Journal of Physical Chemistry A, October 2006, American Chemical Society (ACS)

    Dr Frederik Tielens

  80. Oxygen adsorption on gold nanofacets and model clusters

    Article • The Journal of Chemical Physics, August 2006, American Institute of Physics

    Dr Frederik Tielens

  81. Molecular oxygen adsorption on electropositive nano gold tips

    Article • Chemical Physics Letters, April 2006, Elsevier

    Dr Frederik Tielens

  82. DFT study of the water/MgO(100) interface in acidic and basic media

    Article • Surface Science, January 2006, Elsevier

    Dr Frederik Tielens

  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

    Article • Journal of Molecular Modeling, December 2005, Springer Science + Business Media

    Dr Frederik Tielens

  84. Lithium insertion and mobility in the TiO2-anatase/titanate structure: A periodic DFT study

    Article • Journal of Electroanalytical Chemistry, August 2005, Elsevier

    Dr Frederik Tielens

  85. DFT Study of Oxygen Adsorption on Modified Nanostructured Gold Pyramids

    Article • The Journal of Physical Chemistry, April 2005, American Chemical Society (ACS)

    Dr Frederik Tielens

  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

    Article • Chemical Physics Letters, December 2004, Elsevier

    Dr Frederik Tielens

  87. Adsorption of the Butene Isomers in Faujasite: A Combined ab-Initio Theoretical and Experimental Study

    Article • The Journal of Physical Chemistry B, September 2003, American Chemical Society (ACS)

    Dr Frederik Tielens

  88. Raman and DFT study of the vibrational properties of somepara-substituted benzohydroxamic acids: towards an interpretation of SER spectra

    Article • Journal of Raman Spectroscopy, January 2003, Wiley

    Dr Frederik Tielens

  89. Adsorption energy surfaces in faujasite type zeolites

    Article • Chemical Physics Letters, March 2002, Elsevier

    Dr Frederik Tielens

  90. An ab Initio Study of the Interaction of SCN - with a Silver Electrode:  The Prediction of Vibrational Frequencies

    Article • The Journal of Physical Chemistry A, February 2002, American Chemical Society (ACS)

    Dr Frederik Tielens

  91. Density functional theory study of the conformation and energetics of silanol and disiloxane

    Article • Journal of Molecular Structure THEOCHEM, June 2001, Elsevier

    Dr Frederik Tielens

  92. Henry constants predicted using multipole expansion for the interaction energies

    Article • International Journal of Quantum Chemistry, January 2001, Wiley

    Dr Frederik Tielens

  93. An ab initio study of adsorption related properties of diatomic molecules in zeolites

    Article • Journal of Molecular Catalysis A Chemical, January 2001, Elsevier

    Dr Frederik Tielens

  94. Performance and basis set dependence of density functional theory dipole and quadrupole moments

    Article • Journal of Molecular Structure THEOCHEM, July 2000, Elsevier

    Dr Frederik Tielens

  95. Quantum chemical calculation of Henry constants of diatomic molecules in faujasite-type zeolites

    Article • Journal of Computational Chemistry, January 2000, Wiley

    Dr Frederik Tielens

  96. Ab initio study of the bridging hydroxyl acidity and stability in the 12-membered ring of zeolites

    Article • Journal of Molecular Structure THEOCHEM, January 2000, Elsevier

    Dr Frederik Tielens

  97. Calculation of adsorption energies of molecules in cages: a density functional approach

    Article • Chemical Physics Letters, May 1998, Elsevier

    Dr Frederik Tielens