| Year |
Citation |
Score |
| 2024 |
Taudul B, Tielens F, Calatayud M. Raman Characterization of Plastics: A DFT Study of Polystyrene. The Journal of Physical Chemistry. B. PMID 38632700 DOI: 10.1021/acs.jpcb.3c08453 |
0.521 |
|
| 2023 |
Taudul B, Tielens F, Calatayud M. On the Origin of Raman Activity in Anatase TiO (Nano)Materials: An Investigation of Surface and Size Effects. Nanomaterials (Basel, Switzerland). 13. PMID 37368286 DOI: 10.3390/nano13121856 |
0.564 |
|
| 2022 |
Deraet X, Turek J, Alonso M, Tielens F, Weckhuysen BM, Calatayud M, De Proft F. Understanding the Reactivity of Supported Late Transition Metals on a Bare Anatase (101) Surface: A Periodic Conceptual DFT Investigation. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 36401599 DOI: 10.1002/cphc.202200785 |
0.694 |
|
| 2020 |
Deraet X, Turek J, Alonso M, Tielens F, Cottenier S, Ayers PW, Weckhuysen BM, De Proft F. Reactivity of Single Transition Metal Atoms on a Hydroxylated Amorphous Silica Surface: A Periodic Conceptual DFT Investigation. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 33368741 DOI: 10.1002/chem.202004660 |
0.593 |
|
| 2020 |
Weng Y, Vekeman J, Zhang H, Chou L, Elskens M, Tielens F. Unravelling phosphate adsorption on hydrous ferric oxide surfaces at the molecular level. Chemosphere. 261: 127776. PMID 32736248 DOI: 10.1016/J.Chemosphere.2020.127776 |
0.449 |
|
| 2020 |
Kiani D, Sourav S, Taifan W, Calatayud M, Tielens F, Wachs IE, Baltrusaitis J. Existence and Properties of Isolated Catalytic Sites on the Surface of β-Cristobalite-Supported, Doped Tungsten Oxide Catalysts (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: 4580-4592. DOI: 10.1021/Acscatal.9B05591 |
0.542 |
|
| 2020 |
Kurleto K, Tielens F, Handzlik J. Isolated Molybdenum(VI) and Tungsten(VI) Oxide Species on Partly Dehydroxylated Silica: A Computational Perspective The Journal of Physical Chemistry C. 124: 3002-3013. DOI: 10.1021/Acs.Jpcc.9B09586 |
0.32 |
|
| 2020 |
Truyens A, Vekeman J, Tielens F. A subtle balance between interchain interactions and surface reconstruction at the origin of the alkylthiol/Au(111) self-assembled monolayer geometry Surface Science. 696: 121597. DOI: 10.1016/J.Susc.2020.121597 |
0.395 |
|
| 2020 |
Siakati C, Macchieraldo R, Kirchner B, Tielens F, Peys A, Seveno D, Pontikes Y. Unraveling the nano-structure of a glassy CaO-FeO-SiO2 slag by molecular dynamics simulations Journal of Non-Crystalline Solids. 528: 119771. DOI: 10.1016/J.Jnoncrysol.2019.119771 |
0.331 |
|
| 2020 |
Tielens F, Gierada M, Handzlik J, Calatayud M. Characterization of amorphous silica based catalysts using DFT computational methods Catalysis Today. 354: 3-18. DOI: 10.1016/J.Cattod.2019.03.062 |
0.596 |
|
| 2020 |
Stawicka K, Gierada M, Gajewska J, Tielens F, Ziolek M. The importance of residual water for the reactivity of MPTMS with silica on the example of SBA-15 Applied Surface Science. 513: 145802. DOI: 10.1016/J.Apsusc.2020.145802 |
0.396 |
|
| 2019 |
Wei B, Tielens F, Calatayud M. Understanding the Role of Rutile TiO Surface Orientation on Molecular Hydrogen Activation. Nanomaterials (Basel, Switzerland). 9. PMID 31454939 DOI: 10.3390/Nano9091199 |
0.608 |
|
| 2019 |
Hessou EP, Ponce-Vargas M, Mensah JB, Tielens F, Santos JC, Badawi M. Dibenzyl Disulfide Adsorption on Cationic Exchanged Faujasites: A DFT Study. Nanomaterials (Basel, Switzerland). 9. PMID 31071952 DOI: 10.3390/Nano9050715 |
0.344 |
|
| 2019 |
Zulueta YA, Geerlings P, Tielens F, Nguyen MT. Influence of Oxygen–Sulfur Exchange on the Structural, Electronic, and Stability Properties of Alkali Hexastannates The Journal of Physical Chemistry C. 123: 24375-24382. DOI: 10.1021/Acs.Jpcc.9B06295 |
0.513 |
|
| 2019 |
Oğuz IC, Guesmi H, Bazin D, Tielens F. Predicting the Activity of Nano-Transition-Metal DeNox Catalysts The Journal of Physical Chemistry C. 123: 20314-20318. DOI: 10.1021/Acs.Jpcc.9B04796 |
0.345 |
|
| 2019 |
Gierada M, De Proft F, Sulpizi M, Tielens F. Understanding the Acidic Properties of the Amorphous Hydroxylated Silica Surface The Journal of Physical Chemistry C. 123: 17343-17352. DOI: 10.1021/Acs.Jpcc.9B04137 |
0.396 |
|
| 2019 |
Zulueta YA, Geerlings P, Tielens F, Nguyen MT. Lithium- and sodium-ion transport properties of Li2Ti6O13, Na2Ti6O13 and Li2Sn6O13 Journal of Solid State Chemistry. 279: 120930. DOI: 10.1016/J.Jssc.2019.120930 |
0.468 |
|
| 2019 |
Wisniewska J, Guesmi H, Ziolek M, Tielens F. Stability of nanostructured silver-platinum alloys Journal of Alloys and Compounds. 770: 934-941. DOI: 10.1016/J.Jallcom.2018.08.208 |
0.306 |
|
| 2019 |
Guillermin D, Debroise T, Trigueiro P, de Viguerie L, Rigaud B, Morlet-Savary F, Balme S, Janot J, Tielens F, Michot L, Lalevee J, Walter P, Jaber M. New pigments based on carminic acid and smectites: A molecular investigation Dyes and Pigments. 160: 971-982. DOI: 10.1016/J.Dyepig.2018.07.021 |
0.398 |
|
| 2018 |
Kiani D, Belletti G, Quaino P, Tielens F, Baltrusaitis J. Structure and Vibrational Properties of Potassium-Promoted Tungsten Oxide Catalyst Monomeric Sites Supported on Alumina (K2O/WO3/Al2O3) Characterized Using Periodic Density Functional Theory The Journal of Physical Chemistry C. 122: 24190-24201. DOI: 10.1021/Acs.Jpcc.8B08214 |
0.399 |
|
| 2018 |
Geada IL, Petit I, Sulpizi M, Tielens F. Unravelling the GLY-PRO-GLU tripeptide induced reconstruction of the Au(110) surface at the molecular scale Surface Science. 677: 271-277. DOI: 10.1016/J.Susc.2018.07.006 |
0.659 |
|
| 2018 |
Siodla T, Sobczak I, Ziolek M, Tielens F. Theoretical and experimental insight into zinc loading on mesoporous silica Microporous and Mesoporous Materials. 256: 199-205. DOI: 10.1016/J.Micromeso.2017.08.008 |
0.364 |
|
| 2018 |
Tielens F, Bazin D. On the way of understanding the behavior of nanometer-scale metallic particles toward the adsorption of CO and NO molecules Comptes Rendus Chimie. 21: 174-181. DOI: 10.1016/J.Crci.2017.07.007 |
0.402 |
|
| 2018 |
Colombo E, Belletti G, Tielens F, Quaino P. Induced electronic changes at the fluorinated polyphenylthiols on nanostructured Au(1 1 1) interfaces Applied Surface Science. 452: 141-147. DOI: 10.1016/J.Apsusc.2018.05.008 |
0.357 |
|
| 2018 |
Suek NW, Guillaume MC, Delannoy JP, Tielens F. Characterization of hydroxylated amorphous silica: a numerical approach Adsorption. 24: 267-278. DOI: 10.1007/S10450-018-9936-3 |
0.365 |
|
| 2017 |
Meena SK, Goldmann C, Nassoko D, Seydou M, Marchandier T, Moldovan S, Ersen O, Ribot F, Chanéac C, Sanchez C, Portehault D, Tielens F, Sulpizi M. Nanophase Segregation of Self-Assembled Monolayers on Gold Nanoparticles. Acs Nano. PMID 28613838 DOI: 10.1021/Acsnano.7B03616 |
0.306 |
|
| 2017 |
Goldmann C, Ribot F, Peiretti LF, Quaino P, Tielens F, Sanchez C, Chanéac C, Portehault D. Quantified Binding Scale of Competing Ligands at the Surface of Gold Nanoparticles: The Role of Entropy and Intermolecular Forces. Small (Weinheim An Der Bergstrasse, Germany). PMID 28371306 DOI: 10.1002/Smll.201604028 |
0.306 |
|
| 2017 |
Guesmi H, Luque NB, Santos E, Tielens F. Does the S-H Bond Always Break after Adsorption of an Alkylthiol on Au(111)? Chemistry (Weinheim An Der Bergstrasse, Germany). 23: 1402-1408. PMID 27796055 DOI: 10.1002/Chem.201604574 |
0.373 |
|
| 2017 |
Tielens F, Folliet N, Bondaz L, Etemovic S, Babonneau F, Gervais C, Azaïs T. Molecular Picture of the Adsorption of Ibuprofen and Benzoic Acid on Hydrated Amorphous Silica through DFT-D Calculations Combined with Solid-State NMR Experiments The Journal of Physical Chemistry C. 121: 17339-17347. DOI: 10.1021/Acs.Jpcc.7B05045 |
0.789 |
|
| 2017 |
Nassoko D, Seydou M, Goldmann C, Chanéac C, Sanchez C, Portehault D, Tielens F. Rationalizing the formation of binary mixed thiol self-assembled monolayers Materials Today Chemistry. 5: 34-42. DOI: 10.1016/J.Mtchem.2017.05.002 |
0.37 |
|
| 2017 |
Saavedra-Torres M, Escobar CA, Ocayo F, Tielens F, Santos JC. 1,2,3-Benzotriazole derivatives adsorption on Cu(1 1 1) surface: A DFT study Chemical Physics Letters. 689: 128-134. DOI: 10.1016/J.Cplett.2017.09.067 |
0.399 |
|
| 2017 |
El Adraa K, Georgelin T, Lambert J, Jaber F, Tielens F, Jaber M. Cysteine-montmorillonite composites for heavy metal cation complexation: A combined experimental and theoretical study Chemical Engineering Journal. 314: 406-417. DOI: 10.1016/J.Cej.2016.11.160 |
0.396 |
|
| 2016 |
Gierada M, Petit I, Handzlik J, Tielens F. Hydration in silica based mesoporous materials: a DFT model. Physical Chemistry Chemical Physics : Pccp. PMID 27886289 DOI: 10.1039/C6Cp05460A |
0.661 |
|
| 2016 |
Rodríguez-Castillo M, Lugo-Preciado G, Laurencin D, Tielens F, van der Lee A, Clément S, Guari Y, López-de-Luzuriaga JM, Monge M, Remacle F, Richeter S. Experimental and Theoretical Study of the Reactivity of Gold Nanoparticles Towards Benzimidazole-2-ylidene Ligands. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27344993 DOI: 10.1002/Chem.201601253 |
0.375 |
|
| 2016 |
Tielens F, Gervais C, Deroy G, Jaber M, Stievano L, Coelho Diogo C, Lambert JF. Characterization of Phosphate Species on Hydrated Anatase TiO2 Surfaces. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 26734828 DOI: 10.1021/Acs.Langmuir.5B03519 |
0.489 |
|
| 2016 |
Guesmi H, Grybos R, Handzlik J, Tielens F. Characterization of tungsten monomeric oxide species supported on hydroxylated silica; a DFT study Rsc Adv.. 6: 39424-39432. DOI: 10.1039/C6Ra05395E |
0.301 |
|
| 2016 |
Peiretti LF, Quaino P, Tielens F. Competition between Two High-Density Assemblies of Poly(phenyl)thiols on Au(111) The Journal of Physical Chemistry C. 120: 25462-25472. DOI: 10.1021/Acs.Jpcc.6B08977 |
0.417 |
|
| 2016 |
Handzlik J, Grybos R, Tielens F. Isolated Chromium(VI) Oxide Species Supported on Al-Modified Silica: A Molecular Description The Journal of Physical Chemistry C. 120: 17594-17603. DOI: 10.1021/Acs.Jpcc.6B05675 |
0.327 |
|
| 2016 |
Skara G, Baran R, Onfroy T, De Proft F, Dzwigaj S, Tielens F. Characterization of zeolitic intraframework molybdenum sites Microporous and Mesoporous Materials. 225: 355-364. DOI: 10.1016/J.Micromeso.2015.11.062 |
0.402 |
|
| 2016 |
Saavedra-Torres M, Tielens F, Santos JC. Dibenzyl disulfide adsorption on Cu(111) surface: a DFT study Theoretical Chemistry Accounts. 135: 1-9. DOI: 10.1007/S00214-015-1763-Y |
0.396 |
|
| 2015 |
Bedford E, Humblot V, Méthivier C, Pradier CM, Gu F, Tielens F, Boujday S. An Experimental and Theoretical Approach to Investigate the Effect of Chain Length on Aminothiol Adsorption and Assembly on Gold. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 14555-61. PMID 26285049 DOI: 10.1002/Chem.201500653 |
0.404 |
|
| 2015 |
Tranca DC, Wojtaszek-Gurdak A, Ziolek M, Tielens F. Supported and inserted monomeric niobium oxide species on/in silica: a molecular picture. Physical Chemistry Chemical Physics : Pccp. 17: 22402-11. PMID 26250394 DOI: 10.1039/C5Cp03450G |
0.426 |
|
| 2015 |
Seydou M, Lassoued K, Tielens F, Maurel F, Raouafi F, Diawara B. A DFT-D study of hydrogen adsorption on functionalized graphene Rsc Advances. 5: 14400-14406. DOI: 10.1039/C4Ra15665J |
0.372 |
|
| 2015 |
Pfeiffer-Laplaud M, Costa D, Tielens F, Gaigeot M, Sulpizi M. Bimodal Acidity at the Amorphous Silica/Water Interface The Journal of Physical Chemistry C. 119: 27354-27362. DOI: 10.1021/Acs.Jpcc.5B02854 |
0.368 |
|
| 2015 |
Tranca DC, Keil FJ, Tranca I, Calatayud M, Dzwigaj S, Trejda M, Tielens F. Methanol oxidation to formaldehyde on VSiBEA zeolite: A combined DFT/vdW/transition path sampling and experimental study Journal of Physical Chemistry C. 119: 13619-13631. DOI: 10.1021/Acs.Jpcc.5B01911 |
0.577 |
|
| 2015 |
Bouchoucha M, Tielens F, Gaslain F, Costatorro F, Casale S, Palcic A, Valtchev V, Lambert JF, Jaber M. Melanin polymerization held in check: A composite of dihydroxyphenylalanine with zeolite beta Journal of Physical Chemistry C. 119: 8736-8747. DOI: 10.1021/Acs.Jpcc.5B01194 |
0.333 |
|
| 2015 |
Juárez MF, Soldano G, Guesmi H, Tielens F, Santos E. Catalytic properties of Au electrodes modified by an underlayer of Pd Surface Science. 631: 235-247. DOI: 10.1016/J.Susc.2014.06.015 |
0.355 |
|
| 2015 |
Costa D, Pradier C, Tielens F, Savio L. Adsorption and self-assembly of bio-organic molecules at model surfaces: A route towards increased complexity Surface Science Reports. 70: 449-553. DOI: 10.1016/J.Surfrep.2015.10.002 |
0.418 |
|
| 2015 |
Tielens F, Bazin D. Operando characterization and DFT modelling of nanospinels: Some examples showing the relationship with catalytic activity Applied Catalysis a: General. 504: 631-641. DOI: 10.1016/J.Apcata.2015.01.049 |
0.328 |
|
| 2015 |
Saavedra-Torres M, Jaque P, Tielens F, Santos JC. Theoretical study of dibenzyl disulfide adsorption on Cu7 cluster as a first approximation to sulfur-induced copper corrosion process Theoretical Chemistry Accounts. 134. DOI: 10.1007/S00214-015-1677-8 |
0.307 |
|
| 2014 |
Neouze MA, Kronstein M, Litschauer M, Puchberger M, Coelho C, Bonhomme C, Gervais C, Tielens F. Exploring the molecular structure of imidazolium-silica-based nanoparticle networks by combining solid-state NMR spectroscopy and first-principles calculations. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 15188-96. PMID 25241702 DOI: 10.1002/Chem.201403730 |
0.396 |
|
| 2014 |
Guesmi H, Gryboś R, Handzlik J, Tielens F. Characterization of molybdenum monomeric oxide species supported on hydroxylated silica: a DFT study. Physical Chemistry Chemical Physics : Pccp. 16: 18253-60. PMID 25058667 DOI: 10.1039/C4Cp02296C |
0.376 |
|
| 2014 |
Cimas Á, Tielens F, Sulpizi M, Gaigeot MP, Costa D. The amorphous silica-liquid water interface studied by ab initio molecular dynamics (AIMD): local organization in global disorder. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 26: 244106. PMID 24863440 DOI: 10.1088/0953-8984/26/24/244106 |
0.339 |
|
| 2014 |
Humblot V, Tielens F, Luque NB, Hampartsoumian H, Méthivier C, Pradier CM. Characterization of two-dimensional chiral self-assemblies L- and D-methionine on Au(111). Langmuir : the Acs Journal of Surfaces and Colloids. 30: 203-12. PMID 24325337 DOI: 10.1021/La404262M |
0.402 |
|
| 2014 |
Seydou M, Teyssandier J, Battaglini N, Kenfack GT, Lang P, Tielens F, Maurel F, Diawara B. Characterization of NTCDI supra-molecular networks on Au(111); combining STM, IR and DFT calculations Rsc Adv.. 4: 25698-25708. DOI: 10.1039/C4Ra02717E |
0.404 |
|
| 2014 |
Costa D, Smerieri M, Tranca I, Savio L, Vattuone L, Tielens F. DFT Atomistic Thermodynamics Applied To Elucidate the Driving Force behind Glutamic Acid Self-Assemblies on Silver (100) Surface The Journal of Physical Chemistry C. 118: 29874-29879. DOI: 10.1021/Jp509249X |
0.315 |
|
| 2013 |
Tranca I, Smerieri M, Savio L, Vattuone L, Costa D, Tielens F. Unraveling the self-assembly of the (S)-glutamic acid "flower" structure on Ag(100). Langmuir : the Acs Journal of Surfaces and Colloids. 29: 7876-84. PMID 23692665 DOI: 10.1021/La4012923 |
0.372 |
|
| 2013 |
Colas H, Bonhomme-Coury L, Diogo CC, Tielens F, Babonneau F, Gervais C, Bazin D, Laurencin D, Smith ME, Hanna JV, Daudon M, Bonhomme C. Whewellite, CaC2O4×H2O: Structural study by a combined NMR, crystallography and modelling approach Crystengcomm. 15: 8840-8847. DOI: 10.1039/C3Ce41201F |
0.318 |
|
| 2013 |
Lewandowska AE, Calatayud M, Tielens F, Bañares MA. Hydration dynamics for vanadia/titania catalysts at high loading: A combined theoretical and experimental study Journal of Physical Chemistry C. 117: 25535-25544. DOI: 10.1021/Jp408836D |
0.605 |
|
| 2013 |
Vecchietti J, Collins S, Xu W, Barrio L, Stacchiola D, Calatayud M, Tielens F, Delgado JJ, Bonivardi A. Surface reduction mechanism of cerium-gallium mixed oxides with enhanced redox properties Journal of Physical Chemistry C. 117: 8822-8831. DOI: 10.1021/Jp400285B |
0.585 |
|
| 2013 |
Folliet N, Gervais C, Costa D, Laurent G, Babonneau F, Stievano L, Lambert JF, Tielens F. A molecular picture of the adsorption of glycine in mesoporous silica through NMR experiments combined with DFT-D calculations Journal of Physical Chemistry C. 117: 4104-4114. DOI: 10.1021/Jp312195A |
0.786 |
|
| 2013 |
Handzlik J, Grybos R, Tielens F. Structure of Monomeric Chromium(VI) Oxide Species Supported on Silica: Periodic and Cluster DFT Studies The Journal of Physical Chemistry C. 117: 8138-8149. DOI: 10.1021/Jp3103035 |
0.344 |
|
| 2012 |
Humblot V, Vallée A, Naitabdi A, Tielens F, Pradier CM. Drastic Au(111) surface reconstruction upon insulin growth factor tripeptide adsorption. Journal of the American Chemical Society. 134: 6579-83. PMID 22471692 DOI: 10.1021/Ja302530Q |
0.358 |
|
| 2012 |
El Adraa K, Timon V, Lambert J, Al-Rabaa A, Jaber F, Jaber M, Tielens F. Adsorption of l-DOPA Intercalated in Hydrated Na-Saponite Clay: A Combined Experimental and Theoretical Study The Journal of Physical Chemistry C. 116: 26414-26421. DOI: 10.1021/Jp3094148 |
0.341 |
|
| 2012 |
Wojtaszek A, Ziolek M, Tielens F. Probing Acid–Base Properties in Group V Aluminum Containing Zeolites The Journal of Physical Chemistry C. 116: 2462-2468. DOI: 10.1021/Jp208638K |
0.327 |
|
| 2012 |
Tielens F, Islam MM, Skara G, De Proft F, Shishido T, Dzwigaj S. Chromium sites in zeolite framework: Chromyl or chromium hydroxyl groups? Microporous and Mesoporous Materials. 159: 66-73. DOI: 10.1016/J.Micromeso.2012.02.046 |
0.402 |
|
| 2012 |
Quaino P, Syzgantseva O, Siffert L, Tielens F, Minot C, Calatayud M. Unravelling the enhanced reactivity of bulk CeO 2 doped with gallium: A periodic DFT study Chemical Physics Letters. 519: 69-72. DOI: 10.1016/J.Cplett.2011.11.022 |
0.68 |
|
| 2011 |
Luque NB, Santos E, Andres J, Tielens F. Effect of coverage and defects on the adsorption of propanethiol on Au(111) surface: a theoretical study. Langmuir : the Acs Journal of Surfaces and Colloids. 27: 14514-21. PMID 21970345 DOI: 10.1021/La202861S |
0.398 |
|
| 2011 |
Folliet N, Roiland C, Bégu S, Aubert A, Mineva T, Goursot A, Selvaraj K, Duma L, Tielens F, Mauri F, Laurent G, Bonhomme C, Gervais C, Babonneau F, Azaïs T. Investigation of the interface in silica-encapsulated liposomes by combining solid state NMR and first principles calculations. Journal of the American Chemical Society. 133: 16815-27. PMID 21899369 DOI: 10.1021/Ja201002R |
0.777 |
|
| 2011 |
Tougerti A, Méthivier C, Cristol S, Tielens F, Che M, Carrier X. Structure of clean and hydrated α-Al2O3 (1102) surfaces: implication on surface charge. Physical Chemistry Chemical Physics : Pccp. 13: 6531-43. PMID 21380472 DOI: 10.1039/C0Cp01295E |
0.389 |
|
| 2011 |
Guesmi H, Tielens F. Chromium Oxide Species Supported on Silica: A Representative Periodic DFT Model The Journal of Physical Chemistry C. 116: 994-1001. DOI: 10.1021/Jp209680R |
0.355 |
|
| 2011 |
Lewandowska AE, Calatayud M, Tielens F, Bañares MA. Dynamics of hydration in vanadia-titania catalysts at low loading: A theoretical and experimental study Journal of Physical Chemistry C. 115: 24133-24142. DOI: 10.1021/Jp204726B |
0.59 |
|
| 2011 |
Almeida AR, Calatayud M, Tielens F, Moulijn JA, Mul G. Combined ATR-FTIR and DFT study of cyclohexanone adsorption on hydrated TiO2 anatase surfaces Journal of Physical Chemistry C. 115: 14164-14172. DOI: 10.1021/Jp1122129 |
0.645 |
|
| 2011 |
Tielens F, Calatayud M. The synergistic power of theory and experiment in the field of catalysis Catalysis Today. 177: 1-2. DOI: 10.1016/J.Cattod.2011.08.026 |
0.51 |
|
| 2011 |
Calatayud M, Tielens F. Exploring Metal Oxides: A Theoretical Approach Catalysis in Electrochemistry: From Fundamentals to Strategies For Fuel Cell Development. 375-426. DOI: 10.1002/9780470929421.ch11 |
0.462 |
|
| 2010 |
Smerieri M, Vattuone L, Costa D, Tielens F, Savio L. Self-assembly of (S)-glutamic acid on Ag(100): a combined LT-STM and ab initio investigation. Langmuir : the Acs Journal of Surfaces and Colloids. 26: 7208-15. PMID 20158258 DOI: 10.1021/La904331D |
0.37 |
|
| 2010 |
Tielens F, Shishido T, Dzwigaj S. What Do the Niobium Framework Sites Look Like in Redox Zeolites? A Combined Theoretical and Experimental Investigation The Journal of Physical Chemistry C. 114: 3140-3147. DOI: 10.1021/Jp910956J |
0.381 |
|
| 2010 |
Lewandowska AE, Banares MA, Tielens F, Che M, Dzwigaj S. Different Kinds of Tetrahedral V Species in Vanadium-Containing Zeolites Evidenced by Diffuse Reflectance UV−vis, Raman, and Periodic Density Functional Theory The Journal of Physical Chemistry C. 114: 19771-19776. DOI: 10.1021/Jp107589D |
0.341 |
|
| 2010 |
Tielens F, Shishido T, Dzwigaj S. What Do Tantalum Framework Sites Look Like in Zeolites? A Combined Theoretical and Experimental Investigation The Journal of Physical Chemistry C. 114: 9923-9930. DOI: 10.1021/Jp102181M |
0.382 |
|
| 2010 |
Tielens F, Santos E. AuS and SH bond formation/breaking during the formation of alkanethiol SAMs on Au(111): A theoretical study Journal of Physical Chemistry C. 114: 9444-9452. DOI: 10.1021/Jp102036R |
0.322 |
|
| 2010 |
Wojtaszek A, Sobczak I, Ziolek M, Tielens F. The Formation of Gold Clusters Supported on Mesoporous Silica Material Surfaces: A Molecular Picture The Journal of Physical Chemistry C. 114: 9002-9007. DOI: 10.1021/Jp1012279 |
0.372 |
|
| 2010 |
Stievano L, Tielens F, Lopes I, Folliet N, Gervais C, Costa D, Lambert J. Density Functional Theory Modeling and Calculation of NMR Parameters: An ab Initio Study of the Polymorphs of Bulk Glycine Crystal Growth & Design. 10: 3657-3667. DOI: 10.1021/Cg100525H |
0.768 |
|
| 2010 |
Tielens F, Dzwigaj S. Probing acid–base sites in vanadium redox zeolites by DFT calculation and compared with FTIR results Catalysis Today. 152: 66-69. DOI: 10.1016/J.Cattod.2009.09.006 |
0.393 |
|
| 2009 |
Tielens F, Humblot V, Pradier CM, Calatayud M, Illas F. Stability of binary SAMs formed by omega-acid and alcohol functionalized thiol mixtures. Langmuir : the Acs Journal of Surfaces and Colloids. 25: 9980-5. PMID 19630387 DOI: 10.1021/La901127G |
0.533 |
|
| 2009 |
Wojtaszek A, Sobczak I, Ziolek M, Tielens F. Gold Grafted to Mesoporous Silica Surfaces, a Molecular Picture The Journal of Physical Chemistry C. 113: 13855-13859. DOI: 10.1021/Jp9036815 |
0.391 |
|
| 2009 |
Islam MM, Costa D, Calatayud M, Tielens F. Characterization of supported vanadium oxide species on silica: a periodic DFT investigation Journal of Physical Chemistry C. 113: 10740-10746. DOI: 10.1021/Jp902818M |
0.615 |
|
| 2009 |
Tielens F. Exploring the reactivity of intraframework vanadium, niobium and tantalum sites in zeolitic materials using the molecular electrostatic potential Journal of Molecular Structure: Theochem. 903: 23-27. DOI: 10.1016/J.Theochem.2008.09.045 |
0.348 |
|
| 2009 |
Tielens F, Calatayud M, Franco R, Recio JM, Pérez-Ramírez J, Minot C. Theoretical investigation of the inversion parameter in Co3 - sAlsO4 (s = 0-3) spinel structures Solid State Ionics. 180: 1011-1016. DOI: 10.1016/J.Ssi.2009.03.023 |
0.644 |
|
| 2009 |
Tielens F, Calatayud M, Dzwigaj S, Che M. What do vanadium framework sites look like in redox model silicate zeolites? Microporous and Mesoporous Materials. 119: 137-143. DOI: 10.1016/J.Micromeso.2008.10.007 |
0.617 |
|
| 2008 |
Costa D, Tougerti A, Tielens F, Gervais C, Stievano L, Lambert JF. DFT study of the adsorption of microsolvated glycine on a hydrophilic amorphous silica surface. Physical Chemistry Chemical Physics : Pccp. 10: 6360-8. PMID 18972024 DOI: 10.1039/B806501B |
0.448 |
|
| 2008 |
Franco R, Tielens F, Calatayud M, Recio JM. Cation distributions on CoAl2O4 and Co 2AlO4 spinels: Pressure and temperature effects High Pressure Research. 28: 521-524. DOI: 10.1080/08957950802489577 |
0.584 |
|
| 2008 |
Tielens F, Gervais C, Lambert JF, Mauri F, Costa D. Ab initio study of the hydroxylated surface of amorphous silica: A representative model Chemistry of Materials. 20: 3336-3344. DOI: 10.1021/Cm8001173 |
0.403 |
|
| 2008 |
Tielens F, Humblot V, Pradier C. Elucidation of the low coverage chiral adsorption assembly of l-lysine on Cu(110) surface: A theoretical study Surface Science. 602: 1032-1039. DOI: 10.1016/J.Susc.2007.12.033 |
0.408 |
|
| 2008 |
Calatayud M, Tielens F, De Proft F. Reactivity of gas-phase, crystal and supported V2O5 systems studied using density functional theory based reactivity indices Chemical Physics Letters. 456: 59-63. DOI: 10.1016/J.Cplett.2008.03.007 |
0.584 |
|
| 2008 |
Tielens F, Trejda M, Ziolek M, Dzwigaj S. Nature of vanadium species in V substituted zeolites: A combined experimental and theoretical study Catalysis Today. 139: 221-226. DOI: 10.1016/J.Cattod.2008.04.007 |
0.324 |
|
| 2008 |
Tielens F, Humblot V, Pradier C. Exploring the reactivity of mixed ω-functionalized undecanethiol self-assembled monolayers—A DFT study International Journal of Quantum Chemistry. 108: 1792-1795. DOI: 10.1002/Qua.21600 |
0.361 |
|
| 2007 |
Tielens F, Gracia L, Polo V, Andrés J. 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. The Journal of Physical Chemistry. A. 111: 13255-63. PMID 18020318 DOI: 10.1021/Jp076089D |
0.368 |
|
| 2007 |
Doneux T, Tielens F, Geerlings P, Buess-Herman C. Experimental and density functional theory study of the vibrational properties of 2-mercaptobenzimidazole in interaction with gold. The Journal of Physical Chemistry. A. 110: 11346-52. PMID 17004745 DOI: 10.1021/Jp061582V |
0.575 |
|
| 2007 |
Tielens F, Costa D, Humblot V, Pradier C. 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 The Journal of Physical Chemistry C. 112: 182-190. DOI: 10.1021/Jp074023C |
0.424 |
|
| 2007 |
Tielens F, Andrés J. Prediction of Gold Zigzag Nanotube-like Structure Based on Au32Units: A Quantum Chemical Study The Journal of Physical Chemistry C. 111: 10342-10346. DOI: 10.1021/Jp071246U |
0.339 |
|
| 2006 |
Visart de Bocarmé T, Chau TD, Tielens F, Andrés J, Gaspard P, Wang RL, Kreuzer HJ, Kruse N. Oxygen adsorption on gold nanofacets and model clusters. The Journal of Chemical Physics. 125: 054703. PMID 16942237 DOI: 10.1063/1.2227396 |
0.381 |
|
| 2006 |
Tielens F, Calatayud M, Franco R, Recio JM, Pérez-Ramírez J, Minot C. Periodic DFT study of the structural and electronic properties of bulk CoAl2O4 spinel. The Journal of Physical Chemistry. B. 110: 988-95. PMID 16471633 DOI: 10.1021/Jp053375L |
0.674 |
|
| 2006 |
Tielens F, Minot C. DFT study of the water/MgO(1 0 0) interface in acidic and basic media Surface Science. 600: 357-365. DOI: 10.1016/J.Susc.2005.10.033 |
0.54 |
|
| 2006 |
Tielens F, Andrés J, Chau T, de Bocarmé TV, Kruse N, Geerlings P. Molecular oxygen adsorption on electropositive nano gold tips Chemical Physics Letters. 421: 433-438. DOI: 10.1016/J.Cplett.2006.02.006 |
0.526 |
|
| 2005 |
Tielens F, Andrés J, Van Brussel M, Buess-Hermann C, Geerlings P. DFT study of oxygen adsorption on modified nanostructured gold pyramids. The Journal of Physical Chemistry. B. 109: 7624-30. PMID 16851883 DOI: 10.1021/Jp0501897 |
0.579 |
|
| 2005 |
Tielens F, Calatayud M, Beltrán A, Minot C, Andrés J. Lithium insertion and mobility in the TiO2-anatase/titanate structure: A periodic DFT study Journal of Electroanalytical Chemistry. 581: 216-223. DOI: 10.1016/J.Jelechem.2005.04.009 |
0.663 |
|
| 2005 |
Tielens F, Andres J, Van Brussel M, Buess-Hermann C, Geerlings P. DFT Study of Oxygen Adsorption on Modified Nanostructured Gold Pyramids. Cheminform. 36. DOI: 10.1002/CHIN.200527019 |
0.472 |
|
| 2003 |
Tielens F, Denayer JFM, Daems I, Baron GV, Mortier WJ, Geerlings P. Adsorption of the Butene Isomers in Faujasite: A Combined ab-Initio Theoretical and Experimental Study The Journal of Physical Chemistry B. 107: 11065-11071. DOI: 10.1021/Jp0223760 |
0.582 |
|
| 2003 |
Blajiev O, Hubin A, Tielens F, Geerlings P. Raman and DFT study of the vibrational properties of somepara-substituted benzohydroxamic acids: towards an interpretation of SER spectra Journal of Raman Spectroscopy. 34: 295-305. DOI: 10.1002/Jrs.995 |
0.547 |
|
| 2002 |
Tielens F, Saeys M, Tourwé E, Marin GB, Hubin A, Geerlings P. An ab Initio Study of the Interaction of SCN-with a Silver Electrode: The Prediction of Vibrational Frequencies The Journal of Physical Chemistry A. 106: 1450-1457. DOI: 10.1021/Jp013992J |
0.515 |
|
| 2002 |
Tielens F, Geerlings P. Adsorption energy surfaces in faujasite type zeolites Chemical Physics Letters. 354: 474-482. DOI: 10.1016/S0009-2614(02)00167-7 |
0.592 |
|
| 2001 |
Tielens F, Geerlings P. An ab initio study of adsorption related properties of diatomic molecules in zeolites Journal of Molecular Catalysis a: Chemical. 166: 175-187. DOI: 10.1016/S1381-1169(00)00456-8 |
0.568 |
|
| 2001 |
Tielens F, De Proft F, Geerlings P. Density functional theory study of the conformation and energetics of silanol and disiloxane Journal of Molecular Structure: Theochem. 542: 227-237. DOI: 10.1016/S0166-1280(00)00840-X |
0.533 |
|
| 2001 |
Tielens F, Geerlings P. Henry constants predicted using multipole expansion for the interaction energies International Journal of Quantum Chemistry. 84: 58-69. DOI: 10.1002/Qua.1307 |
0.577 |
|
| 2000 |
Tielens F, Langenaeker W, Geerlings P. Ab initio study of the bridging hydroxyl acidity and stability in the 12-membered ring of zeolites Journal of Molecular Structure: Theochem. 496: 153-162. DOI: 10.1016/S0166-1280(99)00178-5 |
0.514 |
|
| 2000 |
De Proft F, Tielens F, Geerlings P. Performance and basis set dependence of density functional theory dipole and quadrupole moments Journal of Molecular Structure: Theochem. 506: 1-8. DOI: 10.1016/S0166-1280(00)00397-3 |
0.528 |
|
| 2000 |
Tielens F, Langenaeker W, Ocakoglu AR, Geerlings P. Quantum chemical calculation of Henry constants of diatomic molecules in faujasite-type zeolites Journal of Computational Chemistry. 21: 909-922. DOI: 10.1002/1096-987X(200008)21:11<909::Aid-Jcc1>3.0.Co;2-6 |
0.523 |
|
| 1998 |
Langenaeker W, De Proft F, Tielens F, Geerlings P. Calculation of adsorption energies of molecules in cages: a density functional approach Chemical Physics Letters. 288: 628-634. DOI: 10.1016/S0009-2614(98)00284-X |
0.566 |
|
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