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Frederik Tielens' HAL CV

Welcome to my web site "Materials Modeling". At the Laboratory of Chemistry of Condensed Matter of Paris, at the University Pierre et Marie Curie we specialize in the characterization of inorganic, organic and biological solid materials.

Together with experimental material and surface chemists, we develop models that can predict and describe complex adsorption and self-assembly processes.

The simulation and interpretation of spectra, as well as the calculation of electron density and its derivatives, are central in the unraveling of the materials surface and bulk structures at the atomic level.

 

 

Journal articles117 documents

  • Qing Wang, Beien Zhu, Frederik Tielens, Didier Tichit, Hazar Guesmi. Mapping surface segregation of single-atom Pt dispersed in M surfaces (M = Cu, Ag, Au, Ni, Pd, Co, Rh and Ir) under hydrogen pressure at various temperatures. Applied Surface Science, Elsevier, 2021, 548, pp.149217. ⟨10.1016/j.apsusc.2021.149217⟩. ⟨hal-03173194⟩
  • Theau Debroise, Thomas Sedzik, Jelle Vekeman, Yangyang Su, Christian Bonhomme, et al.. Morphology of Calcium Oxalate Polyhydrates: A Quantum Chemical and Computational Study. Crystal Growth & Design, American Chemical Society, 2020, 20 (6), pp.3807-3815. ⟨10.1021/acs.cgd.0c00119⟩. ⟨hal-02890692⟩
  • David Guillermin, Theau Debroise, Pollyana Trigueiro, Laurence de Viguerie, Baptiste Rigaud, et al.. New pigments based on carminic acid and smectites: A molecular investigation. Dyes and Pigments, Elsevier, 2019, 160, pp.971-982. ⟨10.1016/j.dyepig.2018.07.021⟩. ⟨hal-01957350⟩
  • Fatima Aouidat, Sarah Boumati, Memona Khan, Frederik Tielens, Bich-Thuy Doan, et al.. Design and Synthesis of Gold-Gadolinium-Core-Shell Nanoparticles as contrast agent: a Smart Way to Future Nanomaterials for Nanomedicine Applications. International Journal of Nanomedicine, Dove Medical Press, In press. ⟨hal-02337580⟩
  • Ismail Can Oğuz, Hazar Guesmi, Dominique Bazin, Frederik Tielens. Predicting the Activity of Nano-Transition-Metal DeNox Catalysts. Journal of Physical Chemistry C, American Chemical Society, 2019, 123 (33), pp.20314-20318. ⟨10.1021/acs.jpcc.9b04796⟩. ⟨hal-02269202⟩
  • Etienne Paul Hessou, Miguel Ponce-Vargas, Jean-Baptiste Mensah, Frederik Tielens, Juan Carlos Santos, et al.. Dibenzyl Disulfide Adsorption on Cationic Exchanged Faujasites: A DFT Study. Nanomaterials, MDPI, 2019, 9 (5), pp.715. ⟨10.3390/nano9050715⟩. ⟨hal-02429391⟩
  • Baohuan Wei, Frederik Tielens, Monica Calatayud. Understanding the Role of Rutile TiO2 Surface Orientation on Molecular Hydrogen Activation. Nanomaterials, MDPI, 2019, 9 (9), pp.1199. ⟨10.3390/nano9091199⟩. ⟨hal-02344620⟩
  • Fatima Aouidat, Sarah Boumati, Memona Khan, Frederik Tielens, Bich-Thuy Doan, et al..

    Design and Synthesis of Gold-Gadolinium-Core-Shell Nanoparticles as Contrast Agent: a Smart Way to Future Nanomaterials for Nanomedicine Applications

    . International Journal of Nanomedicine, Dove Medical Press, 2019, Volume 14, pp.9309-9324. ⟨10.2147/IJN.S224805⟩. ⟨hal-03059430⟩
  • Mathias Dolci, Delphine Toulemon, Zaineb Chaffar, Jean-Luc Bubendorff, Frederik Tielens, et al.. Nanoparticle Assembling through Click Chemistry Directed by Mixed SAMs for Magnetic Applications. ACS Applied Nano Materials, American Chemical Society, 2019, 2 (1), pp.554-565. ⟨10.1021/acsanm.8b02152⟩. ⟨hal-02162505⟩
  • Frederik Tielens, Dominique Bazin. On the way of understanding the behavior of nanometer-scale metallic particles toward the adsorption of CO and NO molecules. Comptes Rendus Chimie, Elsevier Masson, 2018, 21 (3–4), pp.174-181. ⟨10.1016/j.crci.2017.07.007⟩. ⟨hal-01582640⟩
  • Joanna Wisniewska, Hazar Guesmi, Maria Ziolek, Frederik Tielens. Stability of nanostructured silver-platinum alloys. Journal of Alloys and Compounds, Elsevier, 2018, 770, pp.934-941. ⟨10.1016/j.jallcom.2018.08.208⟩. ⟨hal-01864134⟩
  • Tomasz Siodla, Izabela Sobczak, Maria Ziolek, Frederik Tielens. Theoretical and experimental insight into zinc loading on mesoporous silica. Microporous and Mesoporous Materials, Elsevier, 2018, 256, pp.199-205. ⟨10.1016/j.micromeso.2017.08.008⟩. ⟨hal-02162489⟩
  • Isidro Lorenzo Geada, Ivan Petit, Marialore Sulpizi, Frederik Tielens. Unravelling the GLY-PRO-GLU tripeptide induced reconstruction of the Au(110) surface at the molecular scale. Surface Science, Elsevier, 2018, 677, pp.271-277. ⟨10.1016/j.susc.2018.07.006⟩. ⟨hal-01945463⟩
  • Santosh Kumar Meena, Claire Goldmann, Douga Nassoko, Mahamadou Seydou, Thomas Marchandier, et al.. Nanophase Segregation of Self-Assembled Monolayers on Gold Nanoparticles. ACS Nano, American Chemical Society, 2017, 11 (7), pp.7371-7381. ⟨10.1021/acsnano.7b03616⟩. ⟨hal-01543644⟩
  • Hazar Guesmi, Noelia B. Luque, Elizabeth Santos, Frederik Tielens. Does the S-H Bond Always Break after Adsorption of an Alkylthiol on Au(111)?. Chemistry - A European Journal, Wiley-VCH Verlag, 2017, 23 (6), pp.1402-1408. ⟨10.1002/chem.201604574⟩. ⟨hal-01397010⟩
  • Frederik Tielens, Nicolas Folliet, Louis Bondaz, Slavica Etemovic, Florence Babonneau, et al.. Molecular Picture of the Adsorption of Ibuprofen and Benzoic Acid on Hydrated Amorphous Silica through DFT-D Calculations Combined with Solid-State NMR Experiments. Journal of Physical Chemistry C, American Chemical Society, 2017, 121 (32), pp.17339-17347. ⟨10.1021/acs.jpcc.7b05045⟩. ⟨hal-01582612⟩
  • Claire Goldmann, François Ribot, Leonardo F. Peiretti, Paola Quaino, Frederik Tielens, et al.. Quantified Binding Scale of Competing Ligands at the Surface of Gold Nanoparticles: The Role of Entropy and Intermolecular Forces. Small, Wiley-VCH Verlag, 2017, 13 (20), pp.1604028 ⟨10.1002/smll.201604028⟩. ⟨hal-01517528⟩
  • Douga Nassoko, Mahamadou Seydou, Claire Goldmann, Corinne Chanéac, Clément Sanchez, et al.. Rationalizing the formation of binary mixed thiol self-assembled monolayers. Materials Today Chemistry, Elsevier, 2017, 5, pp.34-42. ⟨10.1016/j.mtchem.2017.05.002⟩. ⟨hal-01540333⟩
  • Jean-François Longevial, Khaled El cheikh, Dina Aggad, Aurélien Lebrun, Arie Van der lee, et al.. Porphyrins Conjugated with Peripheral Thiolato Gold(I) Complexes for Enhanced Photodynamic Therapy. Chemistry - A European Journal, Wiley-VCH Verlag, 2017, 23, pp.14017-14026. ⟨10.1002/chem.201702975⟩. ⟨hal-01613027⟩
  • Mario Saavedra-Torres, Carlos Escobar, Fernanda Ocayo, Frederik Tielens, Juan Santos. 1,2,3-Benzotriazole derivatives adsorption on Cu(1 1 1) surface: A DFT study. Chemical Physics Letters, Elsevier, 2017, 689, pp.128-134. ⟨10.1016/j.cplett.2017.09.067⟩. ⟨hal-01626243⟩
  • Khaled El Adraa, Thomas Georgelin, Jean-François Lambert, Farouk Jaber, Frederik Tielens, et al.. Cysteine-montmorillonite composites for heavy metal cation complexation: A combined experimental and theoretical study. Chemical Engineering Journal, Elsevier, 2017, 314, pp.406 - 417. ⟨10.1016/j.cej.2016.11.160⟩. ⟨hal-01490419⟩
  • Jarosław Handzlik, Robert Grybos, Frederik Tielens. Isolated Chromium(VI) Oxide Species Supported on Al-Modified Silica: A Molecular Description. Journal of Physical Chemistry C, American Chemical Society, 2016, 120 (31), pp.17594 - 17603. ⟨10.1021/acs.jpcc.6b05675⟩. ⟨hal-01490433⟩
  • María Rodríguez-Castillo, Gustavo Lugo-Preciado, Danielle Laurencin, Frederik Tielens, Arie Van der lee, et al.. Experimental and Theoretical Study of the Reactivity of Gold Nanoparticles towards Benzimidazole-2-ylidene Ligands. Chemistry - A European Journal, Wiley-VCH Verlag, 2016, 22 (30), pp.10680 ⟨10.1002/chem.201602146⟩. ⟨hal-01333959⟩
  • Fernanda Juarez,, German Soldano,, Elizabeth Santos, Hazar Guesmi, Frederik Tielens, et al.. Interaction of Hydrogen with Au Modified by Pd and Rh in View of Electrochemical Applications. Computation, MDPI, 2016, 4 (3), pp.26. ⟨10.3390/computation4030026⟩. ⟨hal-01395929⟩
  • Dominique Bazin, César Leroy, Frederik Tielens, Christian Bonhomme, Laure Bonhomme-Coury, et al.. Hyperoxaluria is related to whewellite and hypercalciuria to weddellite: What happens when crystalline conversion occurs?. Comptes Rendus Chimie, Elsevier Masson, 2016, 19 (11-12), pp.1573-1579. ⟨10.1016/j.crci.2015.12.011⟩. ⟨hal-01297865⟩
  • Leonardo F. Peiretti, Paola Quaino, Frederik Tielens. Competition between Two High-Density Assemblies of Poly(phenyl)thiols on Au(111). Journal of Physical Chemistry C, American Chemical Society, 2016, 120 (44), pp.25462 - 25472. ⟨10.1021/acs.jpcc.6b08977⟩. ⟨hal-01396670⟩
  • Mario Saavedra-Torres, Frederik Tielens, Juan C. Santos. Dibenzyl disulfide adsorption on Cu(111) surface: a DFT study. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2016, 135, pp.7. ⟨10.1007/s00214-015-1763-y⟩. ⟨hal-01251999⟩
  • Frederik Tielens, Christel Gervais, Géraldine Deroy, Maguy Jaber, Lorenzo Stievano, et al.. Characterization of Phosphate Species on Hydrated Anatase TiO2 Surfaces. Langmuir, American Chemical Society, 2016, 32 (4), pp.997-1008. ⟨10.1021/acs.langmuir.5b03519⟩. ⟨hal-01269687⟩
  • Hazar Guesmi, Robert Grybos, Jarosław Handzlik, Frederik Tielens. Characterization of tungsten monomeric oxide species supported on hydroxylated silica; a DFT study. RSC Advances, Royal Society of Chemistry, 2016, 6 (45), pp.39424-39432. ⟨10.1039/C6RA05395E⟩. ⟨hal-01310371⟩
  • Dominique Bazin, Letavernier Emmanuel, Jean-Philippe Haymann, Frederik Tielens, Alex Kellum, et al.. Shedding light on the morphology of calcium oxalate monohydrate crystallites present in kidney biopsies in the case of hyperoxaluria. Comptes Rendus Chimie, Elsevier Masson, 2016, 19 (11-12), pp.1548-1557. ⟨10.1016/j.crci.2016.02.004⟩. ⟨hal-01286164⟩
  • Dominique Bazin, David Portehault, Frederik Tielens, Jacques Livage, Christian Bonhomme, et al.. Urolithiasis: What can we learn from a Nature which dysfunctions?. Comptes Rendus Chimie, Elsevier Masson, 2016, 19 (11-12), pp.1558-1564. ⟨10.1016/j.crci.2016.01.019⟩. ⟨hal-01305461⟩
  • Gabriella Skara, Rafal Baran, Thomas Onfroy, Frank de Proft, Stanislaw Dzwigaj, et al.. Characterization of zeolitic intraframework molybdenum sites. Microporous and Mesoporous Materials, Elsevier, 2016, 225, pp.355-364. ⟨10.1016/j.micromeso.2015.11.062⟩. ⟨hal-01265851⟩
  • Maciej Gierada, Ivan Petit, Jarosław Handzlik, Frederik Tielens. Hydration in silica based mesoporous materials: a DFT model. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, pp.32962-32972 ⟨10.1039/C6CP05460A⟩. ⟨hal-01411472⟩
  • Meryem Bouchoucha, Frederik Tielens, Fabrice Gaslain, France Costatorro, Sandra Casale, et al.. Melanin Polymerization Held in Check: A Composite of Dihydroxyphenylalanine with Zeolite Beta. Journal of Physical Chemistry C, American Chemical Society, 2015, 119 (16), pp.8736-8747. ⟨10.1021/acs.jpcc.5b01194⟩. ⟨hal-02403166⟩
  • María Fernanda Juárez, Germán Soldano, Hazar Guesmi, Frederik Tielens, Elizabeth Santos. Catalytic properties of Au electrodes modified by an underlayer of Pd. Surface Science, Elsevier, 2015, Surface Science and Electrochemistry - 20 years later, 631, pp.235-247. ⟨10.1016/j.susc.2014.06.015⟩. ⟨hal-01118665⟩
  • Frederik Tielens, Dominique Bazin. Operando Characterization and DFT Modeling of Nanospinels: Some Examples Showing the Relationship with Catalytic Activity. Applied Catalysis A : General, Elsevier, 2015, 504, pp.631-641. ⟨10.1016/j.apcata.2015.01.049⟩. ⟨hal-01148442⟩
  • Mario Saavedra-Torres, Pablo Jaque, Frederik Tielens, Juan C. Santos. Theoretical study of dibenzyl disulfide adsorption on Cu-7 cluster as a first approximation to sulfur-induced copper corrosion process. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2015, 134 (6), pp.73. ⟨10.1007/s00214-015-1677-8⟩. ⟨hal-01275045⟩
  • Mahamadou Seydou, Karima Lassoued, Frederik Tielens, François Maurel, Faycal Raouafi, et al.. A DFT-D study of hydrogen adsorption on functionalized graphene. RSC Advances, Royal Society of Chemistry, 2015, 5 (19), pp.14400-14406. ⟨10.1039/c4ra15665j⟩. ⟨hal-01275041⟩
  • Diana C. Tranca, Frerich J. Keil, Ionut Tranca, Monica Calatayud, Stanislaw Dzwigaj, et al.. Methanol Oxidation to Formaldehyde on VSiBEA Zeolite: A Combined DFT/vdW/Transition Path Sampling and Experimental Study. Journal of Physical Chemistry C, American Chemical Society, 2015, 119 (24), pp.13619-13631. ⟨10.1021/acs.jpcc.5b01911⟩. ⟨hal-01226507⟩
  • Erin Bedford, Vincent Humblot, Christophe Méthivier, Claire-Marie Pradier, Frank Gu, et al.. An Experimental and Theoretical Approach to Investigate the Effect of Chain Length on Aminothiol Adsorption and Assembly on Gold. Chemistry - A European Journal, Wiley-VCH Verlag, 2015, 21 (41), pp.14555-14561. ⟨10.1002/chem.201500653⟩. ⟨hal-01275048⟩
  • Dominique Costa, Claire-Marie Pradier, Frederik Tielens, Letizia Savio. Adsorption and self-assembly of bio-organic molecules at model surfaces: A route towards increased complexity. Surface Science Reports, Elsevier, 2015, 70 (4), pp.449-553. ⟨10.1016/j.surfrep.2015.10.002⟩. ⟨hal-01275043⟩
  • Diana C Tranca, Anna Wojtaszek-Gurdak, Maria Ziolek, Frederik Tielens. Supported and inserted monomeric niobium oxide species on/in silica: a molecular picture. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2015, 17 (34), pp.22402-22411. ⟨10.1039/C5CP03450G⟩. ⟨hal-01191751⟩
  • Morgane Pfeiffer-Laplaud, Dominique Costa, Frederik Tielens, Marie-Pierre Gaigeot, Marialore Sulpizi. Bimodal Acidity at the Amorphous Silica/Water Interface. Journal of Physical Chemistry C, American Chemical Society, 2015, 119 (49), pp.27354-27362. ⟨10.1021/acs.jpcc.5b02854⟩. ⟨hal-01275046⟩
  • Hazar Guesmi, Robert Gryboś, Jarosław Handzlik, Frederik Tielens. Characterization of Molybdenum Monomeric Oxide Species Supported on Hydroxylated Silica: A DFT Study. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2014, pp.18253-18260. ⟨10.1039/C4CP02296C⟩. ⟨hal-01119888⟩
  • Mahamadou Seydou, Joan Teyssandier, Nicolas Battaglini, Ghislain Tsague Kenfack, Philippe Lang, et al.. Characterization of NTCDI supra-molecular networks on Au(111); combining STM, IR and DFT calculations. RSC Advances, Royal Society of Chemistry, 2014, 4 (49), pp.25698-25708. ⟨10.1039/c4ra02717e⟩. ⟨hal-01275052⟩
  • Dominique Costa, Marco Smerieri, Ionut Tranca, Letizia Savio, Luca Vattuone, et al.. DFT Atomistic Thermodynamics Applied To Elucidate the Driving Force behind Glutamic Acid Self-Assemblies on Silver (100) Surface. Journal of Physical Chemistry C, American Chemical Society, 2014, 118 (51), pp.29874-29879. ⟨10.1021/jp509249x⟩. ⟨hal-01275059⟩
  • Vincent Humblot, Frederik Tielens, Noelia B. Luque, Harout Hampartsoumian, Christophe Méthivier, et al.. Characterization of Two-Dimensional Chiral Self-Assemblies L- and D-Methionine on Au(111).. Langmuir, American Chemical Society, 2014, 30 (1), pp.203-212. ⟨10.1021/la404262m⟩. ⟨hal-01121198⟩
  • Marie-Alexandra Neouze, Martin Kronstein, Marco Litschauer, Michael Puchberger, Cristina Coelho, et al.. Exploring the Molecular Structure of Imidazolium-Silica-Based Nanoparticle Networks by Combining Solid-State NMR Spectroscopy and First-Principles Calculations. Chemistry - A European Journal, Wiley-VCH Verlag, 2014, 20 (46), pp.15188-15196. ⟨10.1002/chem.201403730⟩. ⟨hal-01275058⟩
  • Marie-Alexandra Neouze, Martin Kronstein, Frederik Tielens. Ionic nanoparticle networks: development and perspectives in the landscape of ionic liquid based materials. Chemical Communications, Royal Society of Chemistry, 2014, 50 (75), pp.10929-10936. ⟨10.1039/c4cc02419b⟩. ⟨hal-01275051⟩
  • Alvaro Cimas, Frederik Tielens, Marialore Sulpizi, Marie-Pierre Gaigeot, Dominique Costa. The amorphous silica-liquid water interface studied by ab initio molecular dynamics (AIMD): local organization in global disorder. Journal of Physics: Condensed Matter, IOP Publishing, 2014, 26 (24), pp.244106. ⟨10.1088/0953-8984/26/24/244106⟩. ⟨hal-01275064⟩
  • María Rodríguez-Castillo, Danielle Laurencin, Frederik Tielens, Lee Arie van Der, Sébastien Clément, et al.. Reactivity of gold nanoparticles towards N-heterocyclic carbenes. Dalton Transactions, Royal Society of Chemistry, 2014, 43, pp.5978-5982. ⟨10.1039/c3dt53579g⟩. ⟨hal-00965550⟩
  • Nicolas Folliet, Christel Gervais, Dominique Costa, Guillaume Laurent, Florence Babonneau, et al.. A Molecular Picture of the Adsorption of Glycine in Mesoporous Silica through NMR Experiments Combined with DFT‑D Calculations. Journal of Physical Chemistry C, American Chemical Society, 2013, 117, pp.4104-4114. ⟨10.1021/jp312195a⟩. ⟨hal-00797997⟩
  • Hélène Colas, Laure Bonhomme-Coury, Cristina Coelho Diogo, Frederik Tielens, Florence Babonneau, et al.. Whewellite, CaC2O4*H2O: structural study by a combined NMR, crystallography and modelling approach. CrystEngComm, Royal Society of Chemistry, 2013, 15, pp.8840. ⟨10.1039/c3ce41201f⟩. ⟨hal-00881226⟩
  • Julia Vecchietti, Sebastian Collins, Wenqian Xu, Laura Barrio, Dario Stacchiola, et al.. Surface Reduction Mechanism of Cerium-Gallium Mixed Oxides with Enhanced Redox Properties. Journal of Physical Chemistry C, American Chemical Society, 2013, 117 (17), pp.8822-8831. ⟨10.1021/jp400285b⟩. ⟨hal-01361356⟩
  • Ionut Tranca, Marco Smerieri, Letizia Savio, Luca Vattuone, Dominique Costa, et al.. Unraveling the Self-Assembly of the (S)-Glutamic Acid ``Flower'' Structure on Ag(100). Langmuir, American Chemical Society, 2013, 29 (25), pp.7876-7884. ⟨10.1021/la4012923⟩. ⟨hal-01361357⟩
  • Jaroslaw Handzlik, Robert Grybos, Frederik Tielens. Structure of Monomeric Chromium(VI) Oxide Species Supported on Silica: Periodic and Cluster DFT Studies. Journal of Physical Chemistry C, American Chemical Society, 2013, 117 (16), pp.8138-8149. ⟨10.1021/jp3103035⟩. ⟨hal-01361354⟩
  • Anna E. Lewandowska, Monica Calatayud, Frederik Tielens, Miguel A. Banares. Hydration Dynamics for Vanadia/Titania Catalysts at High Loading: A Combined Theoretical and Experimental Study. Journal of Physical Chemistry C, American Chemical Society, 2013, 117 (48), pp.25535-25544. ⟨10.1021/jp408836d⟩. ⟨hal-01361355⟩
  • Frederik Tielens, Mazharul M. Islam, Gabriella Skara, F. de Proft, Tetsuya Shishido, et al.. Chromium sites in zeolite framework: Chromyl or chromium hydroxyl groups?. Microporous and Mesoporous Materials, Elsevier, 2012, 159, pp.66-73. ⟨10.1016/j.micromeso.2012.02.046⟩. ⟨hal-00744253⟩
  • K. El Adraa, V. Timon, J.-F. Lambert, Abdel-Rahman Al-Rabaa, F. Jaber, et al.. Adsorption of l-DOPA Intercalated in Hydrated Na-Saponite Clay: A Combined Experimental and Theoretical Study. Journal of Physical Chemistry C, American Chemical Society, 2012, 116, pp.26414−26421. ⟨10.1021/jp3094148⟩. ⟨hal-00808607⟩
  • Vincent Humblot, Anne Vallee, Ahmed Naitabdi, Frederik Tielens, Claire-Marie Pradier. Drastic Au(111) Surface Reconstruction upon Insulin Growth Factor Tripeptide Adsorption. Journal of the American Chemical Society, American Chemical Society, 2012, 134, pp.6579−6583. ⟨10.1021/ja302530q⟩. ⟨hal-00748253⟩
  • Anna Wojtszek, Maria Zioleck, Stanislaw Dzwigaj, Frederik Tielens. Comparison of competition between T = O and T-OH groups in vanadium, niobium, tantalum BEA zeolite and SOD based zeolites. Chemical Physics Letters, Elsevier, 2011, 514, pp.70-73. ⟨10.1016/j.cplett.2011.08.005⟩. ⟨hal-00666258⟩
  • Asma Tougerti, Christophe Methivier, Sylvain Cristol, Frederik Tielens, Michel Che, et al.. Structure of clean and hydrated alpha-Al2O3 (1(1)over-bar02) surfaces: implication on surface charge. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2011, 13 (14), pp.6531-6543. ⟨10.1039/c0cp01295e⟩. ⟨hal-00602953⟩
  • Hazar Guesmi, Frederik Tielens. Chromium Oxide Species Supported on Silica: A Representative Periodic DFT Model. Journal of Physical Chemistry C, American Chemical Society, 2011, 116, pp.994-1001. ⟨10.1021/jp209680r⟩. ⟨hal-00690824⟩
  • Ana Rita Almeida, Monica Calatayud, Frederik Tielens, Jacob A. Moulijn, Guido Mul. Combined ATR-FTIR and DFT Study of Cyclohexanone Adsorption on Hydrated TiO2 Anatase Surfaces. Journal of Physical Chemistry C, American Chemical Society, 2011, 115, pp.14164. ⟨10.1021/jp1122129⟩. ⟨hal-00676618⟩
  • Paola Quaino, Olga Syzgantseva, Luca Siffert, Frederik Tielens, Christian Minot, et al.. Unravelling the enhanced reactivity of bulk CeO2 doped with gallium: A periodic DFT study. Chemical Physics Letters, Elsevier, 2011, 519-520, pp.69-72. ⟨10.1016/j.cplett.2011.11.022⟩. ⟨hal-00690790⟩
  • Frederik Tielens, Monica Calatayud. The synergistic power of theory and experiment in the field of catalysis. Catalysis Today, Elsevier, 2011, 177, pp.1-2. ⟨10.1016/j.cattod.2011.08.026⟩. ⟨hal-00669713⟩
  • Noelia B. Luque, Elizabeth Santos, Juan Andres, Frederik Tielens. Effect of Coverage and Defects on the Adsorption of Propanethiol on Au(111) Surface: A Theoretical Study. Langmuir, American Chemical Society, 2011, 27, pp.14514-14521. ⟨10.1021/la202861s⟩. ⟨hal-00670100⟩
  • A. Wojtaszek, Maria Ziolek, Frederik Tielens. Probing Acid Base Properties in Group V Aluminum Containing Zeolites. Journal of Physical Chemistry C, American Chemical Society, 2011, 116, pp.2462-2468. ⟨10.1021/jp208638k⟩. ⟨hal-00750009⟩
  • Anna E. Lewandowska, Monica Catalayud, Frederik Tielens, Miguel A. Banares. Dynamics of Hydration in Vanadia-Titania Catalysts at Low Loading: A Theoretical and Experimental Study. Journal of Physical Chemistry C, American Chemical Society, 2011, 115, pp.24133-24142. ⟨10.1021/jp204726b⟩. ⟨hal-00669737⟩
  • Nicolas Folliet, Claire Roiland, Sylvie Bégu, Anne Aubert, Tzonka Mineva, et al.. Investigation of the interface in silica-encapsulated liposomes by combining solid state NMR and first principles calculations.. Journal of the American Chemical Society, American Chemical Society, 2011, 133 (42), pp.16815-16827. ⟨10.1021/ja201002r⟩. ⟨hal-00692389⟩
  • M. Smerieri, L. Vattuone, Dominique Costa, Frederik Tielens, L. Savio. Self-Assembly of (S)-Glutamic Acid on Ag(100): A Combined LT-STM and Ab Initio Investigation. Langmuir, American Chemical Society, 2010, 26 (10), pp.7208-7215. ⟨10.1021/la904331d⟩. ⟨hal-00604800⟩
  • Frederik Tielens, Elizabeth Santos. AuS and SH Bond Formation/Breaking during the Formation of Alkanethiol SAMs on Au(111): A Theoretical Study. Journal of Physical Chemistry C, American Chemical Society, 2010, 114 (20), pp.9444-9452. ⟨10.1021/jp102036r⟩. ⟨hal-00604807⟩
  • A. Wojtaszek, I. Sobczak, M. Ziolek, Frederik Tielens. The Formation of Gold Clusters Supported on Mesoporous Silica Material Surfaces: A Molecular Picture. Journal of Physical Chemistry C, American Chemical Society, 2010, 114 (19), pp.9002-9007. ⟨10.1021/jp1012279⟩. ⟨hal-00604813⟩
  • Anna E. Lewandowska, Miguel A. Banares, Frederik Tielens, Michel Che, Stanislaw Dzwigaj. Different Kinds of Tetrahedral V Species in Vanadium-Containing Zeolites Evidenced by Diffuse Reflectance UV-vis, Raman, and Periodic Density Functional Theory. Journal of Physical Chemistry C, American Chemical Society, 2010, 114 (46), pp.19771-19776. ⟨10.1021/jp107589d⟩. ⟨hal-00604774⟩
  • Frederik Tielens, Tetsuya Shishido, Stanislaw Dzwigaj. What Do the Niobium Framework Sites Look Like in Redox Zeolites? A Combined Theoretical and Experimental Investigation. Journal of Physical Chemistry C, American Chemical Society, 2010, 114 (7), pp.3140-3147. ⟨10.1021/jp910956j⟩. ⟨hal-00604809⟩
  • Frederik Tielens, Tetsuya Shishido, Stanislaw Dzwigaj. What Do Tantalum Framework Sites Look Like in Zeolites? A Combined Theoretical and Experimental Investigation. Journal of Physical Chemistry C, American Chemical Society, 2010, 114 (21), pp.9923-9930. ⟨10.1021/jp102181m⟩. ⟨hal-00604808⟩
  • Frederik Tielens, Stanislaw Dzwigaj. Group V metal substitution in silicate model zeolites: In search for the active site. Chemical Physics Letters, Elsevier, 2010, 501 (1-3), pp.59-63. ⟨10.1016/j.cplett.2010.10.038⟩. ⟨hal-00604803⟩
  • Frederik Tielens, Stanislaw Dzwigaj. Probing acid-base sites in vanadium redox zeolites by DFT calculation and compared with FTIR results. Catalysis Today, Elsevier, 2010, 152 (1-4), pp.66-69. ⟨10.1016/j.cattod.2009.09.006⟩. ⟨hal-00604806⟩
  • Lorenzo Stievano, Frederik Tielens, Irene Lopes, Nicolas Folliet, Christel Gervais, et al.. Density Functional Theory Modeling and Calculation of NMR Parameters: An ab Initio Study of the Polymorphs of Bulk Glycine. Crystal Growth & Design, American Chemical Society, 2010, 10 (8), pp.3657-3667. ⟨10.1021/cg100525h⟩. ⟨hal-00604801⟩
  • Frederik Tielens, Monica Calatayud, Stanislaw Dzwigaj, Michel Che. What do vanadium framework sites look like in redox model silicate zeolites?. Microporous and Mesoporous Materials, Elsevier, 2009, 119 (1-3), pp.137-143. ⟨10.1016/j.micromeso.2008.10.007⟩. ⟨hal-01361361⟩
  • Frederik Tielens, M. Calatayud, R. Franco, J. M. Recio, J. Perez-Ramirez, et al.. Theoretical investigation of the inversion parameter in Co-3 (-) sAlsO4 (s=0-3) spinel structures. Solid State Ionics, Elsevier, 2009, 180 (14-16), pp.1011-1016. ⟨10.1016/j.ssi.2009.03.023⟩. ⟨hal-01361360⟩
  • Mazharul M. Islam, Dominique Costa, Monica Calatayud, Frederik Tielens. Characterization of Supported Vanadium Oxide Species on Silica: A Periodic DFT Investigation. Journal of Physical Chemistry C, American Chemical Society, 2009, 113 (24), pp.10740-10746. ⟨10.1021/jp902818m⟩. ⟨hal-01361362⟩
  • A. Wojtaszek, I. Sobczak, M. Ziolek, Frederik Tielens. Gold Grafted to Mesoporous Silica Surfaces, a Molecular Picture. Journal of Physical Chemistry C, American Chemical Society, 2009, 113 (31), pp.13855-13859. ⟨10.1021/jp9036815⟩. ⟨hal-01361364⟩
  • Frederik Tielens. Exploring the reactivity of intraframework vanadium, niobium and tantalum sites in zeolitic materials using the molecular electrostatic potential. Journal of Molecular Structure: THEOCHEM, Elsevier, 2009, 903 (1-3, SI), pp.23-27. ⟨10.1016/j.theochem.2008.09.045⟩. ⟨hal-01361358⟩
  • Frederik Tielens, Vincent Humblot, Claire-Marie Pradier, Monica Calatayud, Francesc Illas. Stability of Binary SAMs Formed by omega-Acid and Alcohol Functionalized Thiol Mixtures. Langmuir, American Chemical Society, 2009, 25 (17), pp.9980-9985. ⟨10.1021/la901127g⟩. ⟨hal-01361365⟩
  • Frederik Tielens. Exploring the Reactivity of Framework Vanadium, Niobium, and Tantalum Sites in Zeolitic Materials Using DFT Reactivity Descriptors. Journal of Computational Chemistry, Wiley, 2009, 30 (12), pp.1946-1951. ⟨10.1002/jcc.21192⟩. ⟨hal-01361363⟩
  • Dominique Costa, Asma Tougerti, Frederik Tielens, Christel Gervais, Lorenzo Stievano, et al.. DFT study of the adsorption of microsolvated glycine on a hydrophilic amorphous silica surface. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2008, 10 (42), pp.6360-6368. ⟨10.1039/B806501B⟩. ⟨hal-00799212⟩
  • M. Trejda, M. Ziolek, S. Dzwigaj, Frederik Tielens. Nature of vanadium species in V substituted zeolites: A combined experimental and theoretical study. Catalysis Today, Elsevier, 2008, 139 (3), pp.221-226. ⟨10.1016/j.cattod.2008.04.007⟩. ⟨hal-01361370⟩
  • M. Calatayud, Frederik Tielens, F. de Proft. Reactivity of gas-phase, crystal and supported V2O5 systems studied using density functional theory based reactivity indices. Chemical Physics Letters, Elsevier, 2008, 456 (1-3), pp.59-63. ⟨10.1016/j.cplett.2008.03.007⟩. ⟨hal-01361372⟩
  • R. Franco, Frederik Tielens, M. Calatayud, J. M. Recio. Cation distributions on CoAl2O4 and Co2AlO4 spinels: pressure and temperature effects. High Pressure Research, Taylor & Francis, 2008, 28 (4), pp.521-524. ⟨10.1080/08957950802489577⟩. ⟨hal-01361367⟩
  • Frederik Tielens, Vincent Humblot, Claire-Marie Pradier. Elucidation of the low coverage chiral adsorption assembly of L-lysine on Cu(110) surface: A theoretical study. Surface Science, Elsevier, 2008, 602 (5), pp.1032-1039. ⟨10.1016/j.susc.2007.12.033⟩. ⟨hal-01361368⟩
  • Frederik Tielens, Christel Gervais, Jean Francois Lambert, Francesco Mauri, Dominique Costa. Ab initio study of the hydroxylated surface of amorphous silica: A representative model. Chemistry of Materials, American Chemical Society, 2008, 20 (10), pp.3336-3344. ⟨10.1021/cm8001173⟩. ⟨hal-01361369⟩
  • Frederik Tielens, Dominique Costa, Vincent Humblot, Claire-Marie Pradier. Characterization of omega-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. Journal of Physical Chemistry C, American Chemical Society, 2008, 112 (1), pp.182-190. ⟨10.1021/jp074023c⟩. ⟨hal-01361366⟩
  • Frederik Tielens, Vincent Humblot, Claire-Marie Pradier. Exploring the reactivity of mixed omega-functionalized undecanethiol self-assembled monolayers - A DFT study. International Journal of Quantum Chemistry, Wiley, 2008, 108 (10), pp.1792-1795. ⟨10.1002/qua.21600⟩. ⟨hal-01361371⟩
  • Frederik Tielens, Christel Gervais, Jean François Lambert, Francesco Mauri, Dominique Costa. Ab initio study of the hydroxylated surface of amorphous silica : a representative model.. Chemistry of Materials, American Chemical Society, 2008, 20 (10), pp.3336-3344. ⟨10.1021/cm8001173⟩. ⟨hal-00347955⟩
  • Frederik Tielens, Lourdes Gracia, Victor Polo, Juan Andres. 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. Journal of Physical Chemistry A, American Chemical Society, 2007, 111 (50), pp.13255-13263. ⟨10.1021/jp076089d⟩. ⟨hal-01361374⟩
  • Frederik Tielens, Juan Andres. Prediction of gold zigzag nanotube-like structure based on Au-32 units: A quantum chemical study. Journal of Physical Chemistry C, American Chemical Society, 2007, 111 (28), pp.10342-10346. ⟨10.1021/jp071246u⟩. ⟨hal-01361373⟩
  • T. Bocarme, T. -D. Chau, Frederik Tielens, J. Andres, P. Gaspard, et al.. Oxygen adsorption on gold nanofacets and model clusters. Journal of Chemical Physics, American Institute of Physics, 2006, 125 (5), ⟨10.1063/1.2227396⟩. ⟨hal-01361379⟩
  • Frederik Tielens, M Calatayud, R Franco, Jm Recio, J Perez-Ramirez, et al.. Periodic DFT study of the structural and electronic properties of bulk CoAl2O4 spinel. Journal of Physical Chemistry B, American Chemical Society, 2006, 110 (2), pp.988-995. ⟨10.1021/jp0533751⟩. ⟨hal-01361378⟩
  • Frederik Tielens, J Andres, Td Chau, Tv Bocarme, N Kruse, et al.. Molecular oxygen adsorption on electropositive nano gold tips. Chemical Physics Letters, Elsevier, 2006, 421 (4-6), pp.433-438. ⟨10.1016/j.cplett.2006.02.006⟩. ⟨hal-01361380⟩
  • Frederik Tielens, C Minot. DFT study of the water/MgO(100) interface in acidic and basic media. Surface Science, Elsevier, 2006, 600 (2), pp.357-365. ⟨10.1016/j.susc.2005.10.033⟩. ⟨hal-01361375⟩
  • Th. Doneux, Frederik Tielens, P. Geerlings, Cl. Buess-Herman. Experimental and density functional theory study of the vibrational properties of 2-mercaptobenzimidazole in interaction with gold. Journal of Physical Chemistry A, American Chemical Society, 2006, 110 (39), pp.11346-11352. ⟨10.1021/jp061582v⟩. ⟨hal-01361376⟩
  • C Christov, Frederik Tielens, M Mirazchiiski. Modeling study of the influences of the aromatic transitions and the local environment on the far-UV rotational strengths in TEM-1 beta-lactamase. Journal of Molecular Modeling, Springer Verlag (Germany), 2006, 12 (4), pp.411-416. ⟨10.1007/s00894-005-0061-3⟩. ⟨hal-01361377⟩
  • Frederik Tielens, M Calatayud, A Beltran, C Minot, J Andres. Lithium insertion and mobility in the TiO2-anatase/titanate structure: A periodic DFT study. Journal of electroanalytical chemistry and interfacial electrochemistry, Elsevier, 2005, 581 (2), pp.216-223. ⟨10.1016/j.jelechem.2005.04.009⟩. ⟨hal-01361382⟩
  • Frederik Tielens, J Andres, M van Brussel, C Buess-Hermann, P Geerlings. DFT study of oxygen adsorption on modified nanostructured gold pyramids. Journal of Physical Chemistry B, American Chemical Society, 2005, 109 (16), pp.7624-7630. ⟨10.1021/jp0501897⟩. ⟨hal-01361381⟩
  • C Christov, A Kantardjiev, T Karabencheva, Frederik Tielens. Mechanisms of generation of the rotational strengths in TEM-1 beta-lactamase. Part II: theoretical study of the effects of the electrostatic interactions in the near-UV. Chemical Physics Letters, Elsevier, 2004, 400 (4-6), pp.524-530. ⟨10.1016/j.cplett.2004.11.008⟩. ⟨hal-01361383⟩
  • Frederik Tielens, Jfm Denayer, I Daems, Gv Baron, Wj Mortier, et al.. Adsorption of the butene isomers in faujasite: A combined ab-initio theoretical and experimental study. Journal of Physical Chemistry B, American Chemical Society, 2003, 107 (40), pp.11065-11071. ⟨10.1021/jp0223760⟩. ⟨hal-01361385⟩
  • O Blajiev, A Hubin, Frederik Tielens, P Geerlings. Raman and DFT study of the vibrational properties of some para-substituted benzohydroxamic acids: towards an interpretation of SER spectra. Journal of Raman Spectroscopy, Wiley, 2003, 34 (4), pp.295-305. ⟨10.1002/jrs.995⟩. ⟨hal-01361384⟩
  • Frederik Tielens, M Saeys, E Tourwe, Gb Marin, A Hubin, et al.. An ab initio study of the interaction of SCN- with a silver electrode: The prediction of vibrational frequencies. Journal of Physical Chemistry A, American Chemical Society, 2002, 106 (7), pp.1450-1457. ⟨10.1021/jp013992j⟩. ⟨hal-01361387⟩
  • Frederik Tielens, P Geerlings. Adsorption energy surfaces in faujasite type zeolites. Chemical Physics Letters, Elsevier, 2002, 354 (5-6), pp.474-482. ⟨10.1016/S0009-2614(02)00167-7⟩. ⟨hal-01361386⟩
  • Frederik Tielens, F de Proft, P Geerlings. Density functional theory study of the conformation and energetics of silanol and disiloxane. Journal of Molecular Structure: THEOCHEM, Elsevier, 2001, 542, pp.227-237. ⟨10.1016/S0166-1280(00)00840-X⟩. ⟨hal-01361388⟩
  • Frederik Tielens, P Geerlings. Henry constants predicted using multipole expansion for the interaction energies. International Journal of Quantum Chemistry, Wiley, 2001, 84 (1), pp.58-69. ⟨10.1002/qua.1307⟩. ⟨hal-01361390⟩
  • Frederik Tielens, P Geerlings. An ab initio study of adsorption related properties of diatomic molecules in zeolites. Journal of Molecular Catalysis A: Chemical, Elsevier, 2001, 166 (1), pp.175-187. ⟨10.1016/S1381-1169(00)00456-8⟩. ⟨hal-01361389⟩
  • Frederik Tielens, W Langenaeker, Ar Ocakoglu, P Geerlings. Quantum chemical calculation of Henry constants of diatomic molecules in faujasite-type zeolites. Journal of Computational Chemistry, Wiley, 2000, 21 (11), pp.909-922. ⟨10.1002/1096-987X(200008)21:11<909::AID-JCC1>3.0.CO;2-6⟩. ⟨hal-01361393⟩
  • Frederik Tielens, W Langenaeker, P Geerlings. Ab initio study of the bridging hydroxyl acidity and stability in the 12-membered ring of zeolites. Journal of Molecular Structure: THEOCHEM, Elsevier, 2000, 496, pp.153-162. ⟨10.1016/S0166-1280(99)00178-5⟩. ⟨hal-01361391⟩
  • F de Proft, Frederik Tielens, P Geerlings. Performance and basis set dependence of density functional theory dipole and quadrupole moments. Journal of Molecular Structure: THEOCHEM, Elsevier, 2000, 506 (SI), pp.1-8. ⟨10.1016/S0166-1280(00)00397-3⟩. ⟨hal-01361392⟩
  • W Langenaeker, F de Proft, Frederik Tielens, P Geerlings. Calculation of adsorption energies of molecules in cages: a density functional approach. Chemical Physics Letters, Elsevier, 1998, 288 (5-6), pp.628-634. ⟨10.1016/S0009-2614(98)00284-X⟩. ⟨hal-01361394⟩

Conference papers1 document

  • D. Costa, Frederik Tielens, L. Stievano, J-F. Lambert. Glycine Interaction with Geminal and Vicinal Silanols. THEORY AND APPLICATIONS OF COMPUTATIONAL CHEMISTRY - 2008, 2009, Unknown, Unknown Region. pp.251-256. ⟨hal-01361359⟩