Publications

175. Y. Zhao, Y. Su, I. Tranca, F. Tielens* 

Citrate/Hydroxyapatite interaction at the solid/solution interfaces investigated by ab initio MD IR spectroscopy. 

In preparation for JPCC

174. L. Ellezam, A. Lemarchand, M. Gonzàlez Calbet, R. Gonzalez, C. Sanchez, F. Tielens, C. Mello-Draznieks, C. Sassoye 

Evidence for doping of Co doped RuO2 ultrasmall nanoparticles

To be submitted

173. M. Amandjigbeto, E. P. Hessou, G. Kpotin, G. Atohoun, I. Tranca, V. Timon, and F. Tielens*

Unravelling the IR spectra of PO, PO2, POH and HPO Adsorbed on Amorphous Silica; The possible characterization of Interstellar Dust

Submitted to JPCC

172. E. Oliveira, J. Andresb, F. Tielens, G. Lelong, D. de Ligny, B. J A Moulton

Unravelling the structural origin of vibrations in crystalline lithium triborate LiB3O5

Submitted To Inorganic Chemistry 

171. J.R. Fernández-Gamboa, R. Grau-Crespo, F. Tielens, and Y. A. Zulueta

Theoretical Predictions of Alkali Hexazirconate (A2Zr6O13, A= Li, Na, And K) as Candidates for Alkali Ion Batteries

Submitted to Materials Advances

170. B. Taudul, F. Tielens, M. Calatayud*

Raman characterization of plastics: a DFT study of polystyrene

JPCC accepted     IF : 3.396 – Q1

169. L.I. Dragos, J. Raluca S.G,. Soriga, Y. Zhao, I. Tranca, F. Tielens, I. C. Man 

Computational investigation of the oxygen reduction reaction on the edges of differently-sized, shaped and terminated graphene nanoclusters 

Carbon accepted      IF :11.307 – Q1

168. J.R. Fernández-Gamboa, R. Grau-Crespo, F. Tielens, and Y. A. Zulueta

Impact of Li Disorder on the Open Cell Voltage Profile of LixTi6O13 Anodes: A Theoretical Study 

Materials Sci. Semi Conductor Processing 172, 108144 (2024)  10.1016/j.mssp.2024.108144              IF : 4.644 - Q1

167. A. Moussadik, D. Mazkad, N. Lazar, A. Benzaouak, Y. Abrouki, M. Kacimi, M. Halim, F. Tielens, A. El Hamidi 

Self-grown Ag2O nanoparticles on Ag-NASICON material for efficient visible light photocatalysis

Optical Materals, 148 114803 (2024) /10.1016/j.optmat.2023.114803   IF : 3.754 – Q1

2023

166. C. Siakatia*, J. Vekeman, F. Tielens, D. Seveno, Y. Pontikes

Elucidating the impact of chemical variability on the nano-structure of Fe-rich slags 

Journal of Non-Crystalline Solids, 618, 122541 (2023).  https://doi.org/10.1016/j.jnoncrysol.2023.122541  IF : 4.458 – Q1

165. F. Tielens

Special Issue "Theoretical Calculation and Molecular Modeling of Nanomaterials" 

Nanomaterials 13 2473 (2023) 10.3390/nano13172473 IF : 6.205 – Q1

164.  B. Taudul, F. Tielens, M. Calatayud*

Revealing the Raman activity of TiO2 nanomaterials from ab initio calculations

Nanomaterials, 13 1856 (2023), 10.3390/nano13121856 IF : 6.205 – Q1

163. Y. Su, I. Petit, F. Siro Brigiano, C. Leroy, C. Bonhomme and C. Gervais*, F. Tielens*

Investigation of carbonate substitution in hydroxyapatite by combining solid state NMR and DFT calculations

Chem.Methods 3 (2023) e202300007 doi.org/10.1002/cmtd.202300007    IF: 1.100 - Q1

162. Y. Su, J. Vekeman, F. Siro Brigiano, E.P. Hessou, Y. Zhao, D. Sorgeloos, M. Raes, T. Hauffman, K. Li and F. Tielens*

A Molecular Understanding of Citrate Adsorption on Calcium Oxalate Polyhydrates  

PCCP 25, 12148 (2023) 10.1039/D2CP04451J IF : 6.182 – Q1

161. A. Moussadik*, N. Lazar, D. Mazkad, F. Siro Brigiano, K. Baert, T. Hauffman, A. Benzaouak, Y. Abrouki, M. Kacimi, F. Tielens*, M. Halim, A. El Hamidi*

Investigation of electronic and photocatalytic properties of AgTi2(PO4)3 NASICON-type phosphate: combining experimental data and DFT calculations

J. Mater. Sci. Journal of Photochemistry & Photobiology, A: Chemistry, 435, 114289 (2023). IF : 4.291 - Q1

160. J. R. Fernández-Gamboa, F. Tielens, and Y. A. Zulueta*  

Theoretical study of Li2Ti6O13, Li2Sn6O13, and Li2Zr6O13 as possible electrode in Li-ion battery 

Materials Sci. Semi Conductor Processing 52, 107074(2022) 10.1016/j.mssp.2022.107074 IF : 4.644 - Q1

2022

159. Q. Wang,* B. Zhu, F. Tielens*, H. Guesmi*

M-Single Atoms Embedded in the Surface of Pt Nanocatalysts: the Effect of Temperature and Hydrogen Pressure

Catalysts, 12, 1669 (2022) 10.3390/catal12121669 IF : 4.501 – Q1

158. X. Deraet, J. Turek, M. Alonso, F. Tielens, B.M. Weckhuysen, M. Calatayud, F. De Proft* 

Understanding the Reactivity of Supported Late Transition Metals on a Bare Anatase (101) Surface: A Periodic Conceptual DFT Investigation

ChemPhysChem, online. 10.1002/cphc.202200785 IF : 3.180 – Q1

157. E. Hessou, M. Badawi, G. Atohoun, L. Valentin, S. Dzwigaj, M. Calatayud, and F. Tielens*

Elucidation of the IR of Mn and Cu substituted intraframework SiBEA zeolites

Topics in Catalysis, 65, 848  (2022). 10.1007/s11244-022-01601-w IF : 2.910 – Q1

156. J. Vekeman*, Q. Wang, X. Deraet, D. Bazin, F. De Proft, H. Guesmi, F. Tielens*

Synergistic Catalytic Effects in the Activity of Nano-Transition-Metal Clusters P₁₂M (M=Ir, Ru or Rh) for DeNOx Catalysts in Vacuum and an Amorphous Silica Pore 

ChemPhysChem, 23, e202200374  (2022). 10.1002/cphc.202200374 IF : 3.18 – Q1

155. J.L Nunez, G.L. Belletti, F. Tielens*, P. Quaino

Structure–reactivity relationship of Ptn (n=1,3,7) nanoparticles supported on (5,5) CNT: an ab initio study 

Topics in Catalysis, 65, 926  (2022). 10.1007/s11244-022-01613-6 IF : 2.910 – Q1

154. Y. Su, E. Hessou, E. Colombo, G. Belletti, A. Moussadik, I. Lucas, V. Frochot, M. Daudon, D. Bazin, P. Quaino, F. Tielens*

Crystalline Structures of L-Cysteine and L-Cystine; A Combined Theoretical and Experimental Characterization

Amino Acids, 54, 1123  (2022). 10.1007/s00726-022-03144-6 IF: 3.520 - Q1

153.  D. Bazin*, J. Maqthurin, A. Denizet-Bessau, J.A. Dazzi, F. Tielens, M. Livrozet, E. Boudelicque, J.-P. Haymann, E. Letavernier, V. Frochot, M. Daudon 

Cystinuria and cystinosis : two genetic pathologies with very physicochemistry based on cysteine

Comptes rendus de Chimie,  25, 489  (2022).  10.5802/crchim.135 IF : 2.380 – Q2

152.  D. Bazin*, R. Papoular, E. Elkaim, R. Weil, D. Thiaudière, C. Pisapia, B. Ménez, N. S. Hwang, F. Tielens, M. Livrozet, E. Boudelicque, J.-P. Haymann, E. Letavernier, L. Hennet, V. Frochot, M. Daudon 

Whitlockite structures in kidney stones indicate infectious origins: a scanning electron microscopy and Synchrotron Radiation investigation 

Comptes rendus de Chimie, 25, 343  (2022). 10.5802/crchim.80  IF : 2.380 – Q2

151. M. Daudon, M. Petay, S. Vimont, A. Denizet, F. Tielens, J.-Ph. Haymann, E. Letavernier, V. Frochot, D. Bazin*

Urinary infection inducing stones: some clinical and chemical data

Comptes Rendus de Chimie, 25, 315  (2022). 10.5802/crchim.159 IF : 2.380 – Q2

150. D. Bazin*, J. Vekeman, Q. Wang, X. Deraet, F. De Proft, H. Guesmi, F. Tielens

Nanostructured materials and heterogeneous catalysis : A succinct review

regarding DeNox catalysis

Comptes Rendus de Chimie, 25, 237, (2022). 10.5802/crchim.163 IF : 2.380 – Q2

149. F. Tielens, J. Vekeman, D. Bazin, and M. Daudon

Opportunities Given by DFT in Pathological Calcifications

Comptes Rendus de Chimie  25, 209  (2022). 10.5802/crchim.78          IF : 2.380 – Q2

148. F. Siro Brigiano, D. Bazin*, and F. Tielens*

Peculiar Opportunities Given by XPS Spectroscopy for the Clinician

Comptes rendus de Chimie, 25, 149, (2022). 10.5802/crchim.154 IF : 2.380 – Q2

147. D. Bazin*, E. Bouderlique, M. Daudon, V. Frochot, J.-P. Haymann, E. Letavernier, F. Tielens, and R. Weil

Scanning electron microscopy A powerful imagery technique for the clinician

Comptes rendus de Chimie, 25, 37, (2022). 10.5802/crchim.101                    IF : 2.380 – Q2

146. A. Moussadik, M. Halim, S. Arsalane, F. Tielens, M. Kacimi, A. El Hamidi*

In situ synthesis of self-supported Ag NPs on AgZr2(PO4)3 NASICON type phosphate: Application in catalytic reduction of 4-nitrophenol

Materials research Bulletin, 150, 111763  (2022). 10.1016/j.materresbull.2022.111764 IF: 4.641 - Q1

145. F. Siro Brigiano*, M. Gierada*, F. Tielens*, F. Pietrucci

Mechanism and Free-energy Landscape of Peptide Bond Formation at the Silica-water Interface

ACS Catal. 12, 2821  (2022). 10.1021/acscatal.1c05635 IF : 12.380 – Q1

144. K. Rossi,*,T. Mineva, J.-S. Filhol, F. Tielens and H. Guesmi*

Realistic Modelling of Dynamics at Nanostructured Interfaces Relevant to Heterogeneous Catalysis

Catalysts 12, 52  (2022). 10.3390/catal12010052   IF : 4.146 – Q1

143. A. Moussadik, F. Siro Brigiano; F. Tielens, M. Kacimi, M. Halim, A. El Hamidi

Self-supported Ag nanoparticles on AgTi2(PO4)3 for hazardous dyes reduction in industrial wastewater 

J. Env. Chem. Eng. 106939  (2022). 10.1016/j.jece.2021.106939 IF : 5.909 – Q1

2021

142. M. Denayer, J. Vekeman, F. Tielens, F. De Proft 

Towards a Predictive and Insightful Model for Polymer Solubility Using the Non Covalent Interaction Index: Polyethylene as a Case Study 

PCCP 23, 25374 (2021)  10.1039/D1CP04346C IF : 3.470 – Q1

141. Y. Su, K. Li *, J. Vekeman, P. Wang, E.P. Hessou, F. Tielens*, J. Wang*

Study on the Biological Behaviors of Ca-P Coatings with Different Morphology on Carbon/Carbon Composites 

Materials Science & Engineering C, 129, 112391 (2021). 10.1016/j.msec.2021.112391   IF : 7.328 – Q1

140. J. Vekeman*, F. J. Torres*, C. David, E. Van de Perre, K.M. Wissing, E. Letavernier, D. Bazin, M. Daudon, A. Pozdzik, and F. Tielens*

In Search of an Efficient Complexing Agent for Oxalates and Phosphates; A Quantum Chemical Study

Nanomaterials, 11, 1763  (2021). 10.3390/nano11071763                         IF : 6.205 – Q1

139. A.A. Pozdzik, C. David, J. Vekeman, F. Tielens, M. Daudon

Lanthanum Carbonate to Control Plasma and Urinary Oxalate Level in Type 1 Primary Hyperoxaluria?

Int. J. Urology Case Reports, 4, 235 (2021). 10.1002/iju5.12296     IF : 2.230 – Q2 

138. C. Leroy, L. Bonhomme-Coury, C. Gervais, F. Tielens, F. Babonneau, M. Daudon, D. Bazin, D. Laurencin, D. Iuga, J. V. Hanna, M. E. Smith, C. Bonhomme

Solid state NMR: a new era for the characterization of kidney stones

Magnetic Resonance, 2, 653 (2021).  10.5194/mr-2021-38                             IF : 2.800 – Q1

137. Q. Wang, B. Zhu, F. Tielens*, D. Tichit, H. 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

Appl. Surf. Sci. 548, 149217 (2021). 10.1016/j.apsusc.2021.149217 IF: 4.309 – Q1

136. L. Sellaoui, E. Paul Hessou, M. Badawi*, G. Luiz Dotto, F. Tielens , A. Bonilla-Petriciolet, and Z. Chen*

Trapping of Ag+, Cu2+, and Co2+ by faujasite zeolite Y: a combined experimental, DFT, and statistical modeling investigation

Chemical Engeneering J. 420, 127712 (2021). 10.1016/j.cej.2020.127712 IF: 4.300 - Q1

2020

135. X. Deraet, J. Turek, M. Alonso, F. Tielens, S. Cottenier, P. W. Ayers, B. M. Weckhuysen and F. De Proft*

Reactivity of Single Transition Metal Atoms on a Hydroxylated Amorphous Silica Surface: A Periodic Conceptual DFT Investigation.

Chem.Eur.J 27, 6050 (2020). 10.1002/chem.202004660                            IF: 4.857 - Q1

134. Y. Berro , M. Badawi*, Fouad El Haj Hassan , Mounir Kassir and F. Tielens*

The Interaction of water with the amorphous silica surface: a dispersion-corrected DFT investigation

Journal of Molecular Liquids 320, 114496 (2020). 10.1016/j.molliq.2020.114496 IF: 5.065 - Q1

133. Y. Su*, K. Li, F. Tielens, J. Wang*

Effect of Sprayed Techniques On the Surface Microstructure and In Vitro Behavior of Nano-HAp Coatings

Materials Science & Engineering C 117, 111318 (2020). DOI: 10.1016/j.msec.2020.111318 IF: 5.090 - Q1

132. Y. Weng, J. Vekeman, H. Zhang, L. Chou, M. Elskens and F. Tielens*

Unravelling Phosphate Adsorption on Hydrous Ferric Oxide Surfaces at the Molecular Level

Chemosphere 261, 127776 (2020). DOI: 10.1016/j.chemosphere.2020.127776 IF: 5.100 – Q1

131. T. Debroise, T. Sedzik, J. Vekeman, Y. Su, C. Bonhomme and F. Tielens*

Morphologies of Calcium Oxalate Polyhydrates: A Quantum Chemical and Computational Study

Cryst. Growth Design 20, 3807 (2020). DOI: 10.1021/acs.cgd.0c00119 IF: 4.309 – Q1

130. F. Tielens*, M. Gierada, J. Handzlik, M. Calatayud

Characterization of Amorphous Silica Based Catalysts Using DFT Computational Methods

Catal. Today 354, 3 (2020). DOI: 10.1016/j.cattod.2019.03.062 IF: 4.888 – Q1

129. D. Kiani, S. Sourav, W. Taifan, M. Calatayud, F. Tielens , I. Wachs and J. Baltrusaitis*,

Insights on the Structure-Reactivity of β-Cristobalite-Supported Uncoordinated, Na- and Mn-Coordinated Tungsten Oxide Isolated Catalytic Sites (WOx/ β-SiO2, Na-WOx/ β-SiO2, Mn-WOx/ β-SiO2) for Oxidative Coupling of Methane (OCM): A Combined Periodic DFT and Experimental Study

ACS Catalysis, 10, 4589 (2020). DOI: 10.1021/acscatal.9b05591 IF: 12.221 – Q1

128. J. Vekeman, and F. Tielens*

Modeling of Complex Interfaces: From Surface Chemistry to Nano Chemistry

Nanomaterials, 10, 540 (2020). DOI: 10.3390/nano10030540 IF: 4.034 – Q1

127. A.-J. Truyens, J. Vekeman, and F. Tielens*

A Subtle Balance between Interchain Interactions and Surface Reconstruction at the Origin of the Alkylthiol/Au(111) Self-Assembled Monolayer Geometry

Surf. Sci. 696, 121597 (2020). DOI: 10.1016/j.susc.2020.121597 IF: 2.062 – Q1

126. T. Debroise, E. Colombo, G. Belletti, J. Vekeman, Y. Su, R. Papoular, N.S. Hwang, D. Bazin, M. Daudon, P. Quaino, and F. Tielens*

One Step Further in the Elucidation of the Crystallographic Structure of Whitlockite

Crystal Growth & Design, 20, 2553 (2020). DOI: 10.1021/acs.cgd.9b01679 IF: 4.309 – Q1

125. K. Stawicka*, M. Gierada*, J. Gajewska, F. Tielens*, M. Ziolek

The effect of water on the efficiency of MPTMS anchoring and its stability in mesoporous silica SBA-15 – experimental and theoretical approaches

Appl. Surf. Sci. 513, 145802 (2020). DOI: 10.1016/j.apsusc.2020.145802 IF: 5.155 – Q1

124. K. Kurleto, F. Tielens, J. Handzlik,

Isolated Molybdenum(VI) and Tungsten(VI) Oxide Species on Partly Dehydroxylated Silica: A Computational Perspective

J. Phys. Chem. C 124, 3002 (2020). DOI: 10.1021/acs.jpcc.9b09586 IF: 4.309 – Q1

2019

123. C. Siakati*, R. Macchieraldo., B. Kirchner, F. Tielens, A. Peys, D. Seveno, Y. Pontikes

Unravelling the nano-structure of a glassy CaO-FeO-SiO2 slag by molecular dynamics simulations

Journal of Non-Crystalline Solids , 528, 119771  (2019). DOI: 10.1016/j.jnoncrysol.2019.119771

IF: 2.600 – Q1

122. F. Aouidat, S. Boumati, M. Khan, X. Li, F. Tielens, B.-T. Doan, J. Spadavecchia*

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, 14, 9309 (2019). DOI: 10.2147/IJN.S224805 IF: 4.471 – Q1

121.Y. A. Zulueta Leyva*, P. Geerlings, F. Tielens and M. T. Nguyen

Influence of Oxygen–Sulfur Exchange on the Structural, Electronic, and Stability Properties of Alkali Hexastannates

J. Phys. Chem. C, 123, 24375 (2019). DOI: 10.1021/acs.jpcc.9b06295 IF: 4.309 – Q1

120. Y. A. Zulueta Leyva*, P. Geerlings, F. Tielens and M. T. Nguyen

Lithium- and sodium-ion transport properties of Li2Ti6O13, Na2Ti6O13 and Li2Sn6O13

J. Solid State Chemistry, 279, 120930, (2019), DOI: 10.1016/j.jssc.2019.120930 IF: 2.179 – Q2

119. B. Wei , F. Tielens, and M. Calatayud*

Understanding the role of Rutile TiO2 Surface Termination on Molecular Hydrogen Activation

Nanomaterials, 9, 1199 (2019), DOI: 10.3390/nano9091199 IF: 4.034 – Q1

118. I.C. Oğuz, H. Guesmi, D. Bazin*, F. Tielens*

Predicting the Activity of Nano Transition Metal DeNox Catalysts

J. Phys. Chem. C 123, 20314 (2019). DOI: 10.1021/acs.jpcc.9b04796 IF: 4.309 – Q1

117. M. Gierada, , F. De Proft, M. Sulpizi, F. Tielens*

Acidity descriptors of the amorphous silica surface

J. Phys. Chem. C 123, 17343 (2019). DOI: 10.1021/acs.jpcc.9b04137 IF: 4.309 – Q1

116. E. P. Hessou, M. Ponce-Vargas, Jean-Baptiste Mensah, F. Tielens*, J. C. Santos*, M. Badawi*

Dibenzyl Disulfide Adsorption on Cationic Exchanged Faujasites; A DFT Study.

Nanomaterials, 9, 715 (2019). DOI: 10.3390/nano9050715 IF: 4.034 – Q1

115. D. Toulemon, M. Dolci, Z. Chaffar, J.L. Bubendorf, F. Tielens, M. Calatayud, X. Cattoën, S. Zafeiratos, L. Simon, S. Begin-Colin, B. P. Pichon*

Clicked Assembly of Magnetic Nanoparticles patterned by Mixed SAMs

ACS Applied Nano Materials, 2, 554 (2019). DOI: 10.1021/acsanm.8b02152   IF: 5.097 - Q1

114. J. Wisniewska*, H. Guemi, M. Ziolek, F. Tielens*

Stability of nanostructured silver-platinum alloys

Journal of Alloys and Compounds, 770, 934 (2019). DOI: 10.1016/J.JALLCOM.2018.08.208 IF: 4.175 – Q1

113. D. Guillermin, T. Debroise, L. de Viguerie, B. Rigaud, F. Morlet-Savary, S. Balme, F. Tielens, L. Michot, J. Lalevee, P. Walter and M. Jaber*

New pigments based on carminic acid and smectites: a molecular investigation

Dyes and Pigments 160, 971 (2019). DOI: 10.1016/j.dyepig.2018.07.021 IF: 4.018 – Q1

2018

112. D. Kiani, G. Belletti, P. Quaino, F. Tielens*, J. Baltrusaitis*

Structure and Vibrational Properties of Potassium Promoted Tungsten Oxide Catalyst Monomeric Sites Supported on Alumina (K2O/WO3/Al2O3) Characterized using Periodic DFT

J. Phys. Chem. C 122, 24190 (2018). DOI: 10.1021/ACS.JPCC.8B08214 IF: 4.309 – Q1

111. I. Petit, G.D. Belletti, T. Debroise, M. Llansola, I.T. Lucas, C. Leroy, C. Bonhomme, L. Bonhomme-Coury, D. Bazin, M. Daudon, E. Letavernier, J.P. Haymann, V. Frochot, F. Babonneau, P. Quaino and, F. Tielens*

Vibrational Signatures of Calcium Oxalate Polyhydrates

Chemistry Select, 3, 8801 (2018). DOI: 10.1002/SLCT.201801611 IF: 2.062 – Q2

110. I. Lorenzo Geada, I. Petit, M. Sulpizi and F. Tielens*

Unravelling the GLY-PRO-GLU Tripeptide Induced Reconstruction of the Au(110) Surface at the Molecular Scale

Surf. Sci. 677, 271 (2018). DOI: 10.1016/J.SUSC.2018.07.006 IF: 2.062 – Q1

109. E. Colombo, G. Belletti, F. Tielens*, P. Quaino*

Induced Electronic Changes at the Fluorinated Poly(phenyl)thiols on Nanostructured Au(111) Interfaces

Appl. Surf. Sci. 452, 141 (2018). DOI: 10.1016/J.APSUSC.2018.05.008, IF: 5.155 – Q1

108. N. Suek, J.-Y. Dellanoy*, F. Tielens*

Characterization of amorphous silica - A numerical approach

Adsorption 24 , 267 (2018). DOI: 10.1007/S10450-018-9936-3 IF: 1.200 – Q2

107. T. Siodla*, I. Sobczak, M. Ziolek, F. Tielens*

Theoretical and experimental insight into zinc loading on mesoporous silica

Microporous & Mesoporous Materials 256 , 199 (2018). DOI: 10.1016/J.MICROMESO.2017.08.008

IF: 4.182 – Q1

106. F. Tielens, D. Bazin*

On the way of understanding the behaviour of nanometer scale metallic particles towards adsorption of small C and N oxide molecules

Comptes Rendus de chimie, 20, 174 (2018). DOI: 10.1016/J.CRCI.2017.07.007 IF: 2.380 – Q2

2017

105. J. C. Santos*, C.A. Escobar, F. Ocayo, F. Tielens*, M. Saavedra-Torres

1,2,3-Benzotriazole Derivates Adsorption on Cu(111) Surface: A DFT Study

Chem. Phys. Lett., 689 (2017) 128. DOI: 10.1016/J.CPLETT.2017.09.067 IF: 1.901 – Q2

104. J.-F. Longevial, K. El Cheikh, D. Aggad, A. Lebrun, A. van der Lee, F. Tielens, S. Clément, A. Morère, M. Garcia, M. Gary-Bobo, and S. Richeter*

Porphyrins Conjugated with Peripheral Thiolato Gold(I) Complexes for Enhanced Photodynamic Therapy

Chem. Eur. J, 23, 14017 (2017). DOI: 10.1002/CHEM.201702975 IF : 5.160 – Q1

103. F. Tielens*, N. Folliet, L. Bondaz, S. Etemovic, F. Babonneau, C. Gervais, T. Azais

A Molecular Picture of the Adsorption of Ibuprofen and Benzoic Acid on Hydrated Amorphous Silica Through DFT-D Calculations Combined with Solid State NMR Experiments

J. Phys. Chem. C, 121, 17339 (2017). DOI: 10.1021/ACS.JPCC.7B05045 IF: 4.309 – Q1

102. S. Kumar Meena, C. Goldmann, D. Nassoko, M. Seydou, T. Marchandier, S. Moldovan, O. Ersen, F. Ribot, C. Chanéac, C. Sanchez, D. Portehault*, F. Tielens*, M. Sulpizi*

Understanding the formation of a mixed thiol self-assembled monolayer: nanophase segregation on gold surfaces and nanoparticles

ACS Nano, 11, 7371 (2017). DOI: 10.1021/ACSNANO.7B03616 IF : 13.903 – Q1

101. D. Nassoko, M. Seydou, C. Goldmann, C. Chanéac, C. Sanchez, D. Portehault, F. Tielens*

DFT-D Investigation of Mixed Thiol SAMs for the Formation of Janus Particles

Materials Today Chemistry 5, 34, (2017). 10.1016/j.mtchem.2017.05.002 IF : 3.680 – Q1

100. C. Goldmann, F. Ribot, L.F. Peiretti, P. Quaino, F. Tielens, C. Sanchez, C. Chanéac, D. Portehault*

Quantified Binding Scale of Competing Ligands at the Surface of Gold Nanoparticles: The Role of Entropy and Intermolecular Forces

Small, 13, 1604028, (2017). 10.1002/smll.201604028 DOI: 10.1002/SMLL.201604028

IF : 10.856 – Q1

99. K. El Adraa, T. Georgelin, J.-F. Lambert, F. Jaber, F. Tielens*, M. Jaber*

Cysteine-Montmorillonite Composites for Heavy Metal Cation Complexation: a Combined Experimental and Theoretical Study

Chemical Engineering Journal 314, 406, (2017). DOI: 10.1016/J.CEJ.2016.11.160 IF : 3.890 – Q1

98. H. Guesmi, N. Luque, E. Santos, F. Tielens*

Does the S-H Bond Always Break after Adsorption of a Alkylthiol on Au(111)?

Chem. Eur. J, 23, 1402, (2017). DOI: 10.1002/CHEM.201604574 IF : 5.160 – Q1

2016

97. M. Gierada*, I. Petit, J. Handzlik, F. Tielens*

Hydration in Silica Based Mesoporous Materials; A DFT Model

PCCP, 18, 32962 (2016) DOI: 10.1039/C6CP05460A IF: 3.830 – Q1

96. L.F. Peiretti, P. Quaino*, F. Tielens*

The Competition between Two High Density Assemblies of Poly Phenyl Thiols on Au(111)

J. Phys. Chem. C 120, 25462 (2016). DOI: 10.1021/ACS.JPCC.6B08977 IF: 4.309 – Q1

95. J. Handzlik*, R. Grybos and F. Tielens

Isolated Chromium(VI) Oxide Species Supported on Al-Modified Silica: A Molecular Description

J. Phys. Chem. C, 120, 17594 (2016). 10.1021/acs.jpcc.6b05675 DOI: 10.1021/ACS.JPCC.6B05675

IF: 4.309 – Q1

94. F. Juarez, G. Soldano, E. Santos*, H. Guesmi, F. Tielens*, T. Mineva*

Interaction of hydrogen with Au modified by Pd and Rh in view of electrochemical applications

Computation 4, 26 (2016). DOI: 10.3390/COMPUTATION4030026 IF : 1.495 – Q2

93. M. Rodríguez-Castillo, G. Lugo-Preciado, D. Laurencin, F. Tielens*, A. van der Lee, S. Clément, Y. Guari, J. M. López-de-Luzuriaga, M. Monge, F. Remacle* and S. Richeter*

Experimental and Theoretical Study of the Reactivity of Gold Nanoparticles Towards Benzimidazole-2-ylidene Ligands

Chem. Eur. J., 22, 10860, (2016). 10.1002/chem.201602146 DOI: 10.1002/CHEM.201601253

IF : 5.160 – Q1

92. M. Gierada, P. Michorczyk*, F. Tielens, J. Handzlik*

Reduction of chromia-silica catalyst: A molecular picture

J. Catal., 311, 122 (2016). DOI: 10.1016/J.JCAT.2016.04.022 IF : 7.723 – Q1

91. D. Bazin*, D. Portehault, F. Tielens, J.-P. Haymann, E. Letavernier, M. Daudon

What Can We Learn from a Nature which Dysfunctions?

Comptes rendus de chimie, 19, 1558 (2016). DOI: 10.1016/J.CRCI.2016.01.019 IF: 2.380 – Q2

90. D. Bazin*, E. Letavernier, J.-P. Haymann, F. Tielens, A. Kellum, M. Daudon

Shedding light on the morphology of calcium oxalate monohydrate crystallites present in kidney biopsies in the case of hyperoxaluria

Comptes rendus de chimie,19, 1548 (2016). DOI: 10.1016/J.CRCI.2016.02.004 IF: 2.380 – Q2

89. D. Bazin*, C. Leroy, F. Tielens, C. Bonhomme, L. Bonhomme-Coury, F. Damay, D. Le Denmat, J. Sadoine, J. Rode, V. Frochot, E. Letavernier, J.-P. Haymann, M. Daudon

Hyperoxaluria is related to whewellite and hypercalciuria to weddellite: What happens when crystalline conversion occurs?

Comptes rendus de chimie, 19, 1492 (2016). DOI: 10.1016/J.CRCI.2015.12.011 IF: 2.380 – Q2

88. H. Guesmi, R. Gryboś, J. Handzlik, F. Tielens*

Characterization of Tungsten Monomeric Oxide Species Supported on Hydroxylated Silica; A DFT Study

RSC Advances, 6, 39424 (2016). DOI: 10.1039/C6RA05395E IF : 3.049 – Q1

87. F. Tielens*, C. Gervais, G. Deroy, M. Jaber, S. Lorenzo, C. Coelho Diogo, J.-F. Lambert

Characterization of Phosphate Species on Hydrated Anatase TiO2 Surfaces

Langmuir 32, 997 (2016). DOI: 10.1021/ACS.LANGMUIR.5B03519 IF : 3.683 – Q1

86. G. Skara, R. Baran; T. Onfroy, F. De Proft, S. Dzwigaj, F. Tielens*

Characterization of Zeolitic Intraframework Molybdenum Sites

Microporous & Mesoporous Materials 225, 355 (2016). DOI: 10.1016/J.MICROMESO.2015.11.062 

IF: 4.182 – Q1

85. M. Saavedra-Torres, F. Tielens*, J. C. Santos*

Dibenzyl Disulfide Adsorption on Cu(111) Surface; A DFT Study

Theoretical Chemistry Accounts, 135, 7 (2016). DOI: 10.1007/S00214-015-1763-Y IF: 0.462 – Q3

2015

84. M. Pfeiffer-Laplaud, D. Costa, F. Tielens, M.-P. Gaigeot, M. Sulpizi*

The bi-modal acidity at the amorphous silica/water interface

J. Phys. Chem. C 119, 27354 (2015). DOI: 10.1021/ACS.JPCC.5B02854 IF: 4.309 – Q1

83. D. Costa, C.-M. Pradier, F. Tielens, L. Savio*

Adsorption and Self-Assembly of Bio-Organic Molecules at Model Surfaces: A Route towards Increased Complexity.

Surface Science Reports, 70, 449 (2015). DOI: 10.1016/J.SURFREP.2015.10.002 IF: 14.800 – Q1

82. E. Bedford, V. Humblot, C. Méthivier, F. Gu, C.-M. Pradier, F. Tielens*, and S. Boujday*

A Combined Experimental and Theoretical Approach to Investigate the Effect of Chain Length on Sulfur Coordination upon Aminothiols Adsorption on Gold Surfaces

Chem. Eur. J., 21, 14555 (2015). DOI: 10.1002/CHEM.201500653 IF : 5.160 – Q1

81. D.C. Tranca, A. Wojtaszek, M. Ziolek, F. Tielens*

Supported and Inserted Niobium Oxide Species on/in Silica; A Molecular Picture

PCCP, 17, 22402 (2015). DOI: 10.1039/C5CP03450G IF: 3.830 – Q1

80. D. Tranca*, F. Keil, I. Tranca, M. Calatayud, S. Dzwigaj, M. Trejda, F. Tielens

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

J. Phys. Chem. C, 119, 13619 (2015). DOI: 10.1021/ACS.JPCC.5B01911 IF: 4.309 – Q1

79. M. Saavedra-Torres*, P. Jaque, F. Tielens, J. C. Santos

Theoretical Study of Dibenzyl Disulfide Adsorption on Cu7 Cluster as a First Approximation to Sulfur-Induced Copper Corrosion Process

Theoretical Chemistry Accounts, 134, 73 (2015). DOI: 10.1007/S00214-015-1677-8 IF: 0.462 – Q3

78. F. Tielens, D. Bazin*

Operando Characterization and DFT Modeling of Nanospinels: Some Examples Showing the Relationship with Catalytic Activity

J. Appl. Catal. A, 504, 631 (2015). DOI: 10.1016/J.APCATA.2015.01.049   IF: 4.630 – Q1

77. M. Bouchoucha, F. Tielens, F. Gaslain, F. Costa-Torro, S. Casale, A. Palcic, V. Valtchev, J.-F. Lambert, M. Jaber*

Melanin Polymerization Held in Check: A Composite of L-DOPA with Zeolite Beta

J. Phys. Chem. C 119, 8736 (2015). DOI: 10.1021/ACS.JPCC.5B01194 IF: 4.309 – Q1

76. M. Seydou*, K. Lassoued, F. Tielens, F. Maurel, F. Raouafi, B. Diawara

A DFT-D Study of Hydrogen Adsorption on Functionalized Graphene

RSC Advances, 5, 14400 (2015). DOI: 10.1039/C4RA15665J IF : 3.049 – Q1

75. F. Juarez, G. Soldano, H. Guesmi, F. Tielens, E. Santos*

Catalytic Properties of Pd Substituted Underlayer of Gold Surfaces

Surf. Sci., 631, 235 (2015). DOI: 10.1016/J.SUSC.2014.06.015 IF : 2.062 – Q1

2014

74. D. Costa, M. Smerieri, L. Savio, L. Vattuone, I. Tranca, F. Tielens*

DFT Atomistic Thermodynamics Applied to Elucidate the Driving Force behind Glutamic Acid Self-Assemblies on Silver Surface

J. Phys. Chem. C, 118, 29874 (2014). DOI: 10.1021/JP509249X IF : 4.309 – Q1

73. M.-A. Neouze, M. Kronstein, M. Litschauer, M. Puchberger, C. Coelho, C. Bonhomme, C. Gervais,F. Tielens*

Exploring the Molecular Structure of Imidazole-Silica Based Nanoparticle Networks by Combining Solid State NMR and First Principles Calculations

Chem. Eur. J., 20, 15188 (2014). DOI: 10.1002/chem.201403730 IF : 5.160 – Q1

72. H. Guesmi, R. Gryboś, J. Handzlik, F. Tielens*

Characterization of Molybdenum Monomeric Oxide Species Supported on Hydroxylated Silica; A DFT study

PCCP, 16, 18253 (2014). DOI: 10.1039/C4CP02296C IF: 3.830 – Q1

71. M.-A. Neouze*, M. Kronstein, F. Tielens

Ionic Nanoparticle Networks: Development and Perspectives in the Landscape of Ionic Liquid Based Materials

Chem. Comm., 50, 10929 (2014). DOI: 10.1039/C4CC02419B IF : 6.164 – Q1

70. M. Seydou*, J. Teyssandier, N. Battaglini, G.Tsague Kenfack, P. Lang, F. Tielens, F. Maurel, B Diawara

Design and Characterization of NTCDI Supra-Molecular Network on Au(111)

RSC Advances, 4, 25698 (2014). DOI: 10.1039/C4RA02717E IF : 3.049 – Q1

69. A. Cimasa, F. Tielens, M. Sulpizi, M.-P. Gaigeot, D. Costa*

The Amorphous Silica-Liquid Water Interface Studied by Ab Initio Molecular Dynamics (AIMD): Local Organization in a Global Disorder

J. Phys.: Condens. Matter, 26, 244106 (2014). DOI: 10.1088/0953-8984/26/24/244106 IF : 2.711 – Q1

68. M. Rodriguez-Castillo, D. Laurencin, F. Tielens, A. van der Lee, S. Clément, Y. Guari and S.Richeter*

Reactivity of gold nanoparticles towards N-heterocyclic carbenes

Dalton Trans. 43, 5978 (2014). DOI: 10.1039/C3DT53579G IF : 4.052 – Q1

67. V. Humblot*, F. Tielens*, N.B. Luque, H. Hampartsoumian, C. Méthivier, C.-M. Pradier

Characterization of the 2-Dimensional Chiral Self-Assemblies L- & D-Methionine on Au(111)

Langmuir 30, 203 (2014). DOI: 10.1021/LA404262M IF : 3.683 – Q1

2013

66. A.E. Lewandowska*, M. Calatayud, F. Tielens, M.A. Bañares

Dynamics of Hydration in Vanadia-Titania Catalysts at High Loading: A Theoretical and Experimental Study

J. Phys. Chem. C, 117, 25535 (2013). DOI: 10.1021/JP408836D IF: 4.309 – Q1

65. H. Colas, L. Bonhomme−Coury, C. Coelho, F. Tielens, F. Babonneau, C. Gervais, D. Bazin, D.Laurencin, M.E. Smith, J.V. Hanna, M. Daudon, and C. Bonhomme*

Whewellite, CaC2O4.H2O: NMR and crystallography approach

CrystEngComm. 15, 8840 (2013). DOI: 10.1039/C3CE41201F IF: 3.382 – Q1

64. I. Tranca, M. Smerieri, L. Savio, L. Vattuone, D. Costa, F. Tielens*

Unraveling the Self Assembling of S-Glutamic Acid "Flower"-structure on Ag(100)

Langmuir, 29, 7876 (2013). DOI: 10.1021/LA4012923 IF : 3.683 – Q1

63. J. Vecchietti, S. Collins, W. Xu, L. Barrio, D. Stacchiola, M. Calatayud, F. Tielens, J.J. Delgado,

A. Bonivardi*

Surface Reduction Mechanism of Ceriumgallium Mixed Oxides with Enhanced Redox Properties

J. Phys. Chem. C, 117, 8822 (2013). DOI: 10.1021/JP400285B IF: 4.309 – Q1

62. J. Handzlik*, R. Gryboś and F. Tielens

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

J. Phys. Chem. C, 117, 8138 (2013). DOI:: 10.1021/jp3103035 IF: 4.309 – Q1

61. N. Folliet, C. Gervais, D. Costa, G. Laurent, F. Babonneau, L. Stievano, J.-F. Lambert, F. Tielens*

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

J. Phys. Chem. C, 117, 4104 (2013). DOI: 10.1021/JP312195A, IF: 4.309 – Q1

2012

60. K. El Adraa, V. Timon, J.-F. Lambert, A.R. Al Rabaa, F. Jaber, M. Jaber, F. Tielens*

Adsorption of L-DOPA Intercalated in Hydrated Na-Saponite Clay; a Combined Experimental and Theoretical Study

J. Phys. Chem C, 116, 26414 (2012). DOI: 10.1021/JP3094148 IF: 4.309 – Q1

59. F. Tielens*, M.M. Islam, G. Skara, F. De Proft, T. Shishido, S. Dzwigaj

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

Microporous & Mesoporous Materials 156, 66 (2012). DOI: 10.1016/j.micromeso.2012.02.046

IF: 4.182 – Q1

58. V. Humblot*, A. Naitabdi, A. Vallée, F. Tielens, C.-M. Pradier.

Drastic Au(111) Surface Reconstruction upon IGF Tripeptide Adsorption

J. Am. Chem. Soc. 134, 6579 (2012). DOI: 10.1021/JA302530Q IF: 14.695 – Q1

57. A. Wojtaszek, M. Trejda, M. Ziolek, F. Tielens*

Probing Acid-Base Properties in Group V Aluminum Containing Zeolites

J. Phys. Chem. C. 116 2462 (2012). DOI: 10.1021/JP208638K IF: 4.309 – Q1

56. H. Guesmi, F. Tielens*

Investigation of the Doping Effect of Ti on Supported Chromium Oxide Species on Silica

J. Phys. Chem. C 116, 994 (2012). DOI: 10.1021/JP209680Rreacy IF: 4.309 – Q1

55. P. Quaino, L. Siffert, O. Syzgantseva, F. Tielens, C. Minot, M. Calatayud*

Unravelling the enhanced reactivity of bulk CeO2 doped with gallium: a periodic DFT study

Chem. Phys. Lett. 519-520, 69 (2012). DOI: 10.1016/J.CPLETT.2011.11.022 IF: 1.901 – Q2

2011

54. A.E. Lewandowska, M. Calatayud, F. Tielens, M.A. Bañares*

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

J. Phys. Chem. C 115, 24133 (2011). DOI: 10.1021/JP204726B IF: 4.309 – Q1

53. N.B. Luque, E. Santos, J. Andres, F. Tielens*

The Adsorption of Propanethiol SAMs on Au(111); A Theoretical Study

Langmuir, 27, 14514 (2011). DOI: 10.1021/LA202861S IF : 3.683 – Q1

52. F. Tielens*, M. Calatayud*

The Synergistic Power of Theory and Experiment in the Field of Catalysis

Catal. Today, 177, 1 (2011). DOI: 10.1016/J.CATTOD.2011.08.026 IF: 4.888 – Q1

51. N. Folliet, C. Roiland, S. Begu, A. Aubert, T. Mineva, A. Goursot, K. Selvraj, L. Duma, F. Tielens,

F. Mauri, G. Laurent, C. Bonhomme, C. Gervais, F. Babonneau and T. Azaïs*

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

J. Am. Chem. Soc. 133, 16815 (2011). 10.1021/JA201002R IF: 14.695 – Q1

50. A. Wojtaszek, M. Ziolek, S. Dzwigaj, F. Tielens*

Competition Between T=O and T-OH Groups in Vanadium, Niobium and Tantalum BEA Zeolite.

Chem. Phys. Lett. 514, 70 (2011). DOI: 10.1016/J.CPLETT.2011.08.005 IF: 1.901 – Q2

49. A.R. Almeida, M. Calatayud, F. Tielens, J.A. Moulijn, G. Mul*

Combined ATR-FTIR and DFT study of cyclohexanone adsorption on hydrated TiO2 anatase surfaces

J. Phys. Chem. C 115, 14164 (2011). DOI: 10.1021/JP1122129 IF: 4.309 – Q1

48. A. Tougerti, C. Methivier, S. Cristol, F. Tielens, M. Che, X. Carrier*

Structure of clean and hydrated α-Al2O3 (102) surfaces: implication on surface charge

PCCP, 13, 6531 (2011). DOI: 10.1039/C0CP01295E IF: 3.830 – Q1

2010

47. F. Tielens*, S. Dzwigaj

Group V Metal Substitution in Silicate Model Zeolites: In Search for the Active Site

Chem. Phys. Lett. 501, 59 (2010). DOI: 10.1016/J.CPLETT.2010.10.038 IF: 1.901 – Q2

46. A.E. Lewandowska*, M.A. Banares, F. Tielens, M. Che, S. Dzwigaj*

Characterization of Vanadium in Zeolites by Diffuse Reflectance UV-vis, Raman and Periodic DFT.

J. Phys. Chem. C 114, 19771 (2010). DOI: 10.1021/JP107589D IF: 4.309 – Q1

45. L. Stievano*, F. Tielens, I. Lopes, N. Folliet, C. Gervais, D. Costa, J.F. Lambert

DFT modelling and calculation of NMR parameters: An ab initio study of the polymorphs of bulk glycine

Crystal Growth & Design 10, 3657 (2010). DOI: 10.1021/CG100525H IF: 4.153 – Q1

44. F. Tielens*, T. Shishido, S. Dzwigaj

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

J. Phys. Chem. C 114, 9923 (2010). DOI: 10.1021/JP102181M IF: 4.309 – Q1

43. F. Tielens*, E. Santos

AuS and SH Bond Formation/Breaking During the Formation of Alkanethiol SAMs on Au(111); A Theoretical Study

J. Phys. Chem. C 114, 9444 (2010). DOI: 10.1021/JP102036R IF: 4.309 – Q1

42. A. Wojtaszek, I. Sobczak, M. Ziolek, F. Tielens*

The Formation of Gold Clusters supported on Mesoporous Silica Surfaces, a Molecular Picture

J. Phys Chem. C 114, 9002 (2010). DOI: 10.1021/JP1012279 IF: 4.309 – Q1

41. M. Smerieri, L. Vattuone, D. Costa*, F. Tielens, L. Savio*

Self-Assembling of S-Glutamic Acid on Ag(100): a Combined LT-STM and Ab Initio Investigation

Langmuir 26, 7208 (2010). DOI: 10.1021/LA904331D IF : 3.683 – Q1

40. F. Tielens*, T. Shishido, S. Dzwigaj

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

J. Phys. Chem C. 114, 3140 (2010). DOI: 10.1021/JP910956J IF: 4.309 – Q1

39. F. Tielens*, S. Dzwigaj

Probing acid-base sites in vanadium redox zeolites by DFT calculation and FTIR investigation

Catal. Today 152, 62 (2010). DOI: 10.1016/J.CATTOD.2009.09.006 IF: 4.888 – Q1

2009

38. A. Wojtaszek, I. Sobczak, M. Ziolek, F. Tielens*

Gold Grafted to Mesoporous Silica Surfaces, a Molecular Picture

J. Phys. Chem. C 113, 13855 (2009). DOI: 10.1021/JP9036815 IF: 4.309 – Q1

37. F. Tielens*, V. Humblot, Claire-Marie Pradier, M. Calatayud, F. Illas

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

Langmuir 25, 9980 (2009). DOI: 10.1021/LA901127G IF : 3.683 – Q1

36. M.M. Islam, D. Costa, M. Calatayud, F. Tielens*

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

J. Phys. Chem. C 113, 10740 (2009). DOI: 10.1021/JP902818M IF: 4.309 – Q1

35. F. Tielens*, M. Calatayud, R. Franco, J.M. Recio, J. Pérez-Ramirez, C. Minot

A DFT study of the bulk properties of Co2AlO4 spinel structure; Investigation of the inversion parameter

Solid State Ionics 180, 1011 (2009). DOI: 10.1016/J.SSI.2009.03.023 IF: 2.354 – Q1

34. D. Costa*, F. Tielens, L. Stievano and J-F. Lambert

Glycine Interaction with Geminal and Vicinal Silanols

Theory and Applications of Computational Chemistry - 2008 Book Series: AIP Conference Proceedings,1102, 251 (2009). DOI: 10.1063/1.3108382 IF: 0.40 - NQ

33. F. Tielens*

Exploring the Reactivity of Vanadium, Niobium and Tantalum Doped Zeolitic Materials Using DFT Reactivity Descriptors

J. Comp. Chem. 30, 1946 (2009). DOI: 10.1002/JCC.21192 IF: 3.194 – Q1

32. F. Tielens*

Exploring the Reactivity of Intraframework Vanadium, Niobium and Tantalum Sites in Zeolitic Materials Using the Molecular Electrostatic Potential

J. Mol. Struct. (THEOCHEM) 903, 23 (2009). DOI: 10.1016/J.THEOCHEM.2008.09.045 IF: 2.120 – Q3

31. F. Tielens*, M. Calatayud, S. Dzwigaj, M. Che

Vanadium Substitution in Zeolite Type Materials: A Theoretical Study

Microporous & Mesoporous Materials 119, 137 (2009). DOI: 10.1016/J.CATTOD.2008.04.007

IF: 4.182 – Q1

2008

30. R. Franco*, F. Tielens, M. Calatayud, J.M. Recio

Cation distributions in CoAl2O4 and Co2AlO4 spinels: Pressure and Temperature effects.

High Pressure Research 28, 521 (2008). DOI: 10.1080/08957950802489577 IF: 1.150 – Q2

29. D. Costa*, A. Tougerti, F. Tielens, C. Gervais, F. Mauri, L. Stievano and J. F Lambert

Exploring the Adsorption of Microsolvated Glycine on the Surface of Amorphous Silica with Periodic DFT.

PCCP 10, 6360 (2008). DOI: 10.1039/B806501B IF: 3.830 – Q1

28. F. Tielens*, S. Dzwigaj, M. Trejda, M. Ziolek

Probing the Nature of Vanadium(V) Species in V Substituted Zeolites; A Combined Experimental and Theoretical Study

Catal. Today 139, 221 (2008). DOI: 10.1016/j.cattod.2008.04.007 IF: 4.888 – Q1

27. F. Tielens*, C. Gervais, J.-F. Lambert, F. Mauri, D. Costa

Ab Initio Study of the Hydroxylated Surface of Amorphous Silica: a New Model

Chem. Mater. 20, 3336 (2008). DOI: 10.1021/CM8001173 IF: 10.159 – Q1

26. M. Calatayud*, F. Tielens, F., De Proft

Understanding the reactivity and catalytic properties of gas-phase, crystal and supported V2O5 systems using Density Functional Theory based Reactivity Indices.

Chem. Phys. Lett. 456, 59 (2008). DOI: 10.1016/j.cplett.2008.03.007 IF: 1.901 – Q2

25. F. Tielens*, V. Humblot, C.-M. Pradier

Exploring the Reactivity of Mixed ω-Functionalized Undecanethiol SAMs; A DFT study.

Int. J.Quant.Chem. 108, 1792 (2008). DOI: 10.1002/QUA.21600 IF: 2.263 – Q1

24. F. Tielens*, V. Humblot, C.-M. Pradier

A Theoretical Study of the L-Lysine Low Coverage Adsorption Phase on Cu(110) Surface

Surf. Sci. 602, 1032 (2008). DOI: 10.1016/J.SUSC.2007.12.033 IF: 2.062 – Q1

23. F. Tielens*, D. Costa, V. Humblot, C.-M. Pradier

Characterization of ω-Functionalized Undecanethiol Mixed SAMs on Au(111); A Combined PM-IRRAS/XPS/Periodic DFT Study.

J. Phys. Chem. C. 112, 182 (2008). DOI: 10.1021/JP074023C IF: 4.309 – Q1

2007

22. F. Tielens*, L. Gracia, V. Polo, J. Andrés

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.

J. Phys. Chem. A. 111, 13255 (2007). DOI: 10.1021/JP076089D IF: 2.836 – Q1

21. F. Tielens*, J. Andrés

Evidence of Zig-Zag Nanotube Like Structure Based on Au32 Units. A Quantum Chemical Study.

J. Phys. Chem. C. 111, 10342 (2007). DOI: 10.1021/jp071246u IF: 4.309 – Q1

2006

20. T. Doneux, F. Tielens, P. Geerlings, C. Buess-Herman*

Experimental and Density Functional Theory study of the Vibrational Spectra of 2-Mercaptobenzimidazole and Some of Its Derivatives.

J. Phys. Chem. A. 110, 11346 (2006). DOI: 10.1021/JP061582V IF: 2.836 – Q1

19. T. Visart de Bocarmé*, T.D. Chau, F. Tielens, J. Andrés, P. Gaspard, R.L.C. Wang, H.J. Kreuzer, N. Kruse

Oxygen Adsorption on Stepped Nanofacets and Model Clusters of Gold Metal.

J. Chem. Phys. 125, 054703 (2006). DOI: 10.1063/1.2227396 IF : 2.997 – Q1

18. F. Tielens*, J. Andrés, T-D. Chau, T. Visart de Bocarmé, N. Kruse, P. Geerlings

Molecular Oxygen Adsorption on Electropositive Gold Tips; a DFT Study.

Chem. Phys. Lett. 421, 433 (2006). DOI: 10.1016/J.CPLETT.2006.02.006 IF: 1.901 – Q2

17. F. Tielens, C. Minot*

DFT study of the water/MgO interface in acidic and basic media.

Surf. Sci. 600, 357 (2006). DOI: 10.1016/J.SUSC.2005.10.033 IF: 2.062 – Q1

16. C. Christov*, F. Tielens and M. Mirazchiiski

Modeling Study of the Influences of the Aromatic Transitions and the Local Environment on Far-UV Rotational Strenghts in TEM-1 β-Lactamase.

Journal of Molecular Modeling 12, 411 (2006). DOI: 10.1007/S00894-005-0061-3 IF: 1.335 – Q3

15. F. Tielens*, M. Calatayud, R. Franco, J.M. Recio, J. Pérez-Ramirez, C. Minot

A Periodic DFT Study of the Structural and Electronic Properties of Bulk CoAl2O4 Spinel.

J. Phys. Chem. B. 110, 988 (2006). DOI: 10.1021/JP053375L IF: 2.062 – Q1

2005

14. F. Tielens*, M. Calatayud, A. Beltrán, C. Minot, J. Andrés

Li-Mobility in the TiO2 Anatase Structure: A DFT study.

J. Electroanal. Chem. 581, 216 (2005). DOI : 10.1016/j.jelechem.2005.04.009 IF: 3.021 – Q1

13. F. Tielens*, J. Andrés, M. Van Brussel, C. Buess-Herman, P. Geerlings

A DFT Study of the Adsorption of Oxygen on Gold Surfaces.

J. Phys. Chem. B. 109, 7624 (2005). DOI : 10.1021/jp0501897 IF: 2.923 – Q1

2004

12. C. Christov*, A. Kantardjiev, T. Karabencheva, F. 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.

Chem. Phys. Lett., 400, 524 (2004). DOI: 10.1016/J.CPLETT.2004.11.008 IF: 1.901 – Q2

2003

11. O. Blajiev*, A. Hubin, F. Tielens, P. Geerlings

RAMAN and DFT Study of the Vibrational Properties of some p-Substituted Benzohydroxamic Acids.

J. Raman Spectr., 34, 295 (2003). DOI: 10.1002/JRS.995 IF: 2.809 – Q2

10. F. Tielens, J. Denayer, I. Daems, G.V. Baron, W.J. Mortier, P. Geerlings*

Ab Initio Study of the Adsorption Behavior of Butenes in Faujasite NaY.

J. Phys. Chem. B, 107, 11065 (2003). DOI: 10.1021/JP0223760 IF: 2.923 – Q1

2002

9. F. Tielens, M. Saeys, E. Tourwé, G. B. Marin, A. Hubin, P. Geerlings*

An Ab Initio Study of the Interaction of SCN- with a Silver Electrode; the Prediction of Vibrational Frequencies.

J. Phys. Chem. A 106, 1450 (2002). DOI: 10.1021/JP013992J IF: 2.836 – Q1

8. F. Tielens, P. Geerlings*

Ab Initio Calculated Adsorption Energy Surfaces in Faujasite Type Zeolites.

Chem. Phys. Lett. 354, 474 (2002). DOI: 10.1016/S0009-2614(02)00167-7 IF: 1.901 – Q2

2001

7. F. Tielens, P. Geerlings*

Henry Constants Predicted using Multipole Expansions for the Interaction Energies.

Int. J. Quant. Chem. 84, 58 (2001). DOI: 10.1002/QUA.1307 IF: 2.263 – Q1

6. F. Tielens, P. Geerlings*

An Ab Initio Study of Adsorption Related Properties of Diatomic Molecules in Zeolites.

J. Mol. Catalysis A, 166, 175 (2001). DOI: 10.1016/S1381-1169(00)00456-8 IF: 3.679 – Q3

5. F. Tielens, F. De Proft, P. Geerlings*

Density Functional Study on the Conformation and Energetics of Silanol and Disiloxane.

J. Mol. Struct. (THEOCHEM) 542, 227 (2001). DOI: 10.1016/S0166-1280(00)00840-X IF: 2.120 – Q3

2000

4. F. De Proft, F. Tielens, P. Geerlings*

Performance and Basis Set Dependence of DFT Based Dipole and Quadrupole Moments.

J. Mol. Struct. (THEOCHEM), 506, 1 (2000). DOI: 10.1016/S0166-1280(00)00397-3 IF: 2.120 – Q3

3. F. Tielens, W. Langenaeker, A.R. Ocakoglu, P. Geerlings*

Calculation of Henry Constants of Diatomic Molecules in Faujasite Type Zeolites: A Non Empirical Quantum Chemical Approach.

J. Comp. Chem. 21, 909 (2000). DOI: 10.1002/1096-987X(200008)21:11<909::AID-JCC1>3.0.CO;2-6

IF: 3.194 – Q1

2. F. Tielens, W. Langenaeker, P. Geerlings*

Ab Initio Study of the Bridging Hydroxyl Acidity and Stability in the 12-Membered Ring of Zeolites.

J. Mol. Struct. (THEOCHEM) 496, 153 (2000). DOI: 10.1016/S0166-1280(99)00178-5 IF: 2.120 – Q3

1998

1. W. Langenaeker, F. De Proft, F. Tielens, P. Geerlings*

Calculation of Adsorption Energies of Molecules in Zeolite Cages. A Density Functional Approach.

Chem. Phys. Lett. 288, 628 (1998). DOI: 10.1016/S0009-2614(98)00284-X IF: 1.901 – Q2

II. NON-INTERNATIONAL PUBLICATIONS AND PROCEEDINGS

1. F. Tielens

Zeolieten als moleculaire zeven en hun studie via kwantumchemische berekeningen

Chemie Magazine, two-monthly magazine of the Flemish Royal Chemical Society (KVCV) 1, 30 (2001).

2. F. Tielens,

Ab Initio Studie van Zeolieten

Chemisch Weekblad 15, 18 (2001).

3. F. Tielens, G.V. Baron, P. Geerlings

Parameter Free Calculation of Adsorption Properties in Microporous Materials.

Fundamentals of Adsorption 7, International Adsorption Society, IK International, Shinjuku, Japan, 393 (2002).

4. F. Tielens, J. Andrés, A. Markovits, C. Minot

Ab Initio Study of the Separation of the Aminophenol Isomers on (111) Gold Surface; the Effect of an External Electrostatic Field.

HPCEuropa Report, 2006, p. 193.

5. D. Costa, F. Tielens

“Self-assembling of Glutamic Acid Molecules at Ag(100) investigated by periodicdensity functional theory”

Fifth Edition of the HPC2-Europe Newsletter

6. M. Smerieri, L. Savio, L. Vattuone, M. Rocca, D. Costa, F. Tielens

Self-assembling of Glutamic Acid Molecules at Ag(100) investigated by periodicdensity functional theory

HPC2-Europa Report, 2008, p. xxx.

7. F. Tielens

GLY-PRO-GLU Tripeptide Gold Surface Reconstruction Investigated At The Molecular Scale

ScienceTrends 8 Oct 2018

https://sciencetrends.com/gly-pro-glu-tripeptide-gold-surface-reconstruction-investigated-at-the-molecular-scale/

8. Overview of Research Activity in ALGC - Vrije Universiteit Brussel, published in Annual Report of the International Solvay Institutes Brussels 2018, p. 104.

9. Overview of Research Activity in ALGC - Vrije Universiteit Brussel, published in Annual Report of the International Solvay Institutes Brussels 2020, p. 151.

10. Overview of Research Activity in ALGC - Vrije Universiteit Brussel, published in Annual Report of the International Solvay Institutes Brussels 2022, In press.

11. Z-Innovation: Duurzame materialen vergen multidisciplinaire expertise, 2022, VUB website.

12.  J.R. Fernández-Gamboa,  Yohandys A. Zulueta, My Phuong Pham-Hob,  Frederik Tielens,  Minh Tho Nguyend,  THEORETICAL PREDICTIONS OF ALKALI HEXAZIRCONATE (A2Zr6O13, A= Li, Na, and K) AS CANDIDATES FOR ALKALI ION BATTERIES, Revista Cubana de Química, 35 (2023), 390-404.

Book Chapters

1. M. Calatayud and F. Tielens, "Exploring Metal Oxides - A Theoretical Approach" in “Catalysis in Electrochemistry: from fundamental aspects to strategies for fuel cells development” eds. E. Santos and W. Schmickler 2009.

2. L. Savio, F. Tielens, D. Costa “SAMs and Amino acids at inorganic surfaces: when theory and experience work together” in “Electronic and catalytic properties of advanced material” ed. A Stashans 2010.

3. F. Tielens

"Characterization of Amorphous Silica Based Materials Using DFT Computational Methods" in "Chemistry of Silica and Zeolite-based Materials", Volume 2, 1st Edition, Synthesis, Characterization and Applications, eds. Douhal and Anpo Elsevier 2019, ISBN: 9780128178133