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Frederik Tielens

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Identifiants chercheurs
  • IdHAL ftielens
  • ResearcherId : E-3176-2010
  • ORCID 0000-0002-6760-6176
  • Google Scholar : https://scholar.google.fr/citations?user=QxEyttMAAAAJ&hl=en&oi=ao
  • IdRef : 180876341
  • ResearcherId : http://www.researcherid.com/rid/E-3176-2010

Présentation

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.
*Bienvenue sur mon site "Modélisation de Matériaux". Au Laboratoire de Chimie de la Matière Condensée de Paris de l'Université Pierre et Marie Curie nous nous spécialisons dans la caractérisation de solides inorganiques, organiques et biologiques. Ensemble, avec des chimistes des matériaux expérimentateurs, nous développons des modèles, permettant de prédire et de décrire des processus d'adsorption et d'auto-assemblage complexes.* *La simulation et l'interprétation de spectres ainsi que la densité électronique et dérivées prennent un place centrale dans la compréhension de la structure des surfaces et bulk des matériaux au niveau atomique.*

Publications

Investigation of Carbonate Substitution in Hydroxyapatite by Combining Solid‐state NMR and DFT Calculations

 Yangyang Su , Flavio Siro Brigiano , Ivan Petit , César Leroy , Christian Bonhomme
Chemistry–Methods, 2023, ⟨10.1002/cmtd.202300007⟩
Article dans une revue hal-04138043v1

On the Origin of Raman Activity in Anatase TiO2 (Nano)Materials: An Ab Initio Investigation of Surface and Size Effects

 Beata Taudul , Frederik Tielens , Monica Calatayud
Nanomaterials, 2023, 13 (12), pp.1856. ⟨10.3390/nano13121856⟩
Article dans une revue hal-04146162v1
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Single Metal Atoms Embedded in the Surface of Pt Nanocatalysts: The Effect of Temperature and Hydrogen Pressure

 Qing Wang , Beien Zhu , Frederik Tielens , Hazar Guesmi
Catalysts, 2022, 12 (12), pp.1669. ⟨10.3390/catal12121669⟩
Article dans une revue hal-03906994v1
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Synergistic Effects in the Activity of Nano-Transition-Metal Clusters Pt 12 M (M = Ir, Ru or Rh) for NO Dissociation

 Jelle Vekeman , Qing Wang , Xavier Deraet , Dominique Bazin , Frank de Proft
ChemPhysChem, 2022, 23 (21), pp.e202200374. ⟨10.1002/cphc.202200374⟩
Article dans une revue hal-03755144v1

Urinary tract infection inducing stones: some clinical and chemical data

 Michel Daudon , Margaux Petay , Sophie Vimont , Ariane Deniset-Besseau , Frederik Tielens
Comptes Rendus. Chimie, 2022, 25, pp.315-334. ⟨10.5802/crchim.159⟩
Article dans une revue hal-04057288v1
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Realistic Modelling of Dynamics at Nanostructured Interfaces Relevant to Heterogeneous Catalysis

 Kevin Rossi , Tzonka Mineva , Jean-Sebastien Filhol , Frederik Tielens , Hazar Guesmi
Catalysts, 2022, Reactivity and Structural Dynamics of Transition-Metal Nano-Catalysts, 12 (1), pp.52. ⟨10.3390/catal12010052⟩
Article dans une revue hal-03526876v1
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Cystinuria and cystinosis are usually related to L-cystine: is this reallythe case for cystinosis? A physicochemical investigation at micrometreand nanometre scale

 Dominique Bazin , Marion Rabant , Jérémie Mathurin , Margaux Petay , Ariane Deniset-Besseau
Comptes Rendus. Chimie, 2022, 25 (S1), pp.489-502. ⟨10.5802/crchim.135⟩
Article dans une revue hal-03718117v1
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Crystalline structures of l-cysteine and l-cystine: a combined theoretical and experimental characterization

 Yangyang Su , Etienne Hessou , Estefania Colombo , Gustavo Belletti , Ali Moussadik
Amino Acids, 2022, 53, pp.1123-1133. ⟨10.1007/s00726-022-03144-6⟩
Article dans une revue hal-03665053v1
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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

 Qing Wang , Beien Zhu , Frederik Tielens , Didier Tichit , Hazar Guesmi
Applied Surface Science, 2021, 548, pp.149217. ⟨10.1016/j.apsusc.2021.149217⟩
Article dans une revue hal-03173194v1

Characterization of amorphous silica based catalysts using DFT computational methods

 Frederik Tielens , Maciej Gierada , Jarosław Handzlik , Monica Calatayud
Catalysis Today, 2020, 354, pp.3-18. ⟨10.1016/j.cattod.2019.03.062⟩
Article dans une revue hal-03991426v1
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Morphology of Calcium Oxalate Polyhydrates: A Quantum Chemical and Computational Study

 Theau Debroise , Thomas Sedzik , Jelle Vekeman , Yangyang Su , Christian Bonhomme
Crystal Growth & Design, 2020, 20 (6), pp.3807-3815. ⟨10.1021/acs.cgd.0c00119⟩
Article dans une revue hal-02890692v1

Existence and Properties of Isolated Catalytic Sites on the Surface of β-Cristobalite-Supported, Doped Tungsten Oxide Catalysts (WO x /β-SiO 2 , Na-WO x /β-SiO 2 , Mn-WO x /β-SiO 2 ) for Oxidative Coupling of Methane (OCM): A Combined Periodic DFT and Experimental Study

 Daniyal Kiani , Sagar Sourav , William Taifan , Monica Calatayud , Frederik Tielens
ACS Catalysis, 2020, 10 (8), pp.4580-4592. ⟨10.1021/acscatal.9b05591⟩
Article dans une revue hal-03991422v1
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Nanoparticle Assembling through Click Chemistry Directed by Mixed SAMs for Magnetic Applications

 Mathias Dolci , Delphine Toulemon , Zaineb Chaffar , Jean-Luc Bubendorff , Frederik Tielens
ACS Applied Nano Materials, 2019, 2 (1), pp.554-565. ⟨10.1021/acsanm.8b02152⟩
Article dans une revue hal-02162505v1

Dibenzyl Disulfide Adsorption on Cationic Exchanged Faujasites: A DFT Study

 Etienne Paul Hessou , Miguel Ponce-Vargas , Jean-Baptiste Mensah , Frederik Tielens , Juan Carlos Santos
Nanomaterials, 2019, 9 (5), pp.715. ⟨10.3390/nano9050715⟩
Article dans une revue hal-02429391v1
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Understanding the Role of Rutile TiO2 Surface Orientation on Molecular Hydrogen Activation

 Baohuan Wei , Frederik Tielens , Monica Calatayud
Nanomaterials, 2019, 9 (9), pp.1199. ⟨10.3390/nano9091199⟩
Article dans une revue hal-02344620v1
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Predicting the Activity of Nano Transition Metal DeNox Catalysts

 Ismail Can Oğuz , Hazar Guesmi , Dominique Bazin , Frederik Tielens
Journal of Physical Chemistry C, 2019, 123 (33), pp.20314-20318. ⟨10.1021/acs.jpcc.9b04796⟩
Article dans une revue hal-03755145v1
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New pigments based on carminic acid and smectites: A molecular investigation

 David Guillermin , Theau Debroise , Pollyana Trigueiro , Laurence de Viguerie , Baptiste Rigaud
Dyes and Pigments, 2019, 160, pp.971-982. ⟨10.1016/j.dyepig.2018.07.021⟩
Article dans une revue hal-01957350v1
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Design and Synthesis of Gold-Gadolinium-Core-Shell Nanoparticles as Contrast Agent: a Smart Way to Future Nanomaterials for Nanomedicine Applications

 Fatima Aouidat , Sarah Boumati , Memona Khan , Frederik Tielens , Bich-Thuy Doan
International Journal of Nanomedicine, 2019, Volume 14, pp.9309-9324. ⟨10.2147/IJN.S224805⟩
Article dans une revue hal-03059430v2
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On the way of understanding the behavior of nanometer-scale metallic particles toward the adsorption of CO and NO molecules

 Frederik Tielens , Dominique Bazin
Comptes Rendus. Chimie, 2018, 21 (3–4), pp.174-181. ⟨10.1016/j.crci.2017.07.007⟩
Article dans une revue hal-01582640v1
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Unravelling the GLY-PRO-GLU tripeptide induced reconstruction of the Au(110) surface at the molecular scale

 Isidro Lorenzo Geada , Ivan Petit , Marialore Sulpizi , Frederik Tielens
Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2018, 677, pp.271-277. ⟨10.1016/j.susc.2018.07.006⟩
Article dans une revue hal-01945463v1
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Stability of nanostructured silver-platinum alloys

 Joanna Wisniewska , Hazar Guesmi , Maria Ziolek , Frederik Tielens
Journal of Alloys and Compounds, 2018, 770, pp.934-941. ⟨10.1016/j.jallcom.2018.08.208⟩
Article dans une revue hal-01864134v1
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Theoretical and experimental insight into zinc loading on mesoporous silica

 Tomasz Siodla , Izabela Sobczak , Maria Ziolek , Frederik Tielens
Microporous and Mesoporous Materials, 2018, 256, pp.199-205. ⟨10.1016/j.micromeso.2017.08.008⟩
Article dans une revue hal-02162489v1

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

 Jean-François Longevial , Khaled El cheikh , Dina Aggad , Aurélien Lebrun , Arie Van der lee
Chemistry - A European Journal, 2017, 23, pp.14017-14026. ⟨10.1002/chem.201702975⟩
Article dans une revue hal-01613027v1
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Nanophase Segregation of Self-Assembled Monolayers on Gold Nanoparticles

 Santosh Kumar Meena , Claire Goldmann , Douga Nassoko , Mahamadou Seydou , Thomas Marchandier
ACS Nano, 2017, 11 (7), pp.7371-7381. ⟨10.1021/acsnano.7b03616⟩
Article dans une revue hal-01543644v1
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Molecular Picture of the Adsorption of Ibuprofen and Benzoic Acid on Hydrated Amorphous Silica through DFT-D Calculations Combined with Solid-State NMR Experiments

 Frederik Tielens , Nicolas Folliet , Louis Bondaz , Slavica Etemovic , Florence Babonneau
Journal of Physical Chemistry C, 2017, 121 (32), pp.17339-17347. ⟨10.1021/acs.jpcc.7b05045⟩
Article dans une revue hal-01582612v1
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1,2,3-Benzotriazole derivatives adsorption on Cu(1 1 1) surface: A DFT study

 Mario Saavedra-Torres , Carlos Escobar , Fernanda Ocayo , Frederik Tielens , Juan C Santos
Chemical Physics Letters, 2017, 689, pp.128-134. ⟨10.1016/j.cplett.2017.09.067⟩
Article dans une revue hal-01626243v1
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Quantified Binding Scale of Competing Ligands at the Surface of Gold Nanoparticles: The Role of Entropy and Intermolecular Forces

 Claire Goldmann , François Ribot , Leonardo F. Peiretti , Paola Quaino , Frederik Tielens
Small, 2017, 13 (20), pp.1604028 ⟨10.1002/smll.201604028⟩
Article dans une revue hal-01517528v1
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Cysteine-montmorillonite composites for heavy metal cation complexation: A combined experimental and theoretical study

 Khaled El Adraa , Thomas Georgelin , Jean-François Lambert , Farouk Jaber , Frederik Tielens
Chemical Engineering Journal, 2017, 314, pp.406 - 417. ⟨10.1016/j.cej.2016.11.160⟩
Article dans une revue hal-01490419v1
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Rationalizing the formation of binary mixed thiol self-assembled monolayers

 Douga Nassoko , Mahamadou Seydou , Claire Goldmann , Corinne Chanéac , Clément Sanchez
Materials Today Chemistry, 2017, 5, pp.34-42. ⟨10.1016/j.mtchem.2017.05.002⟩
Article dans une revue hal-01540333v1
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Does the S-H Bond Always Break after Adsorption of an Alkylthiol on Au(111)?

 Hazar Guesmi , Noelia B. Luque , Elizabeth Santos , Frederik Tielens
Chemistry - A European Journal, 2017, 23 (6), pp.1402-1408. ⟨10.1002/chem.201604574⟩
Article dans une revue hal-01397010v1
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Characterization of zeolitic intraframework molybdenum sites

 Gabriella Skara , Rafal Baran , Thomas Onfroy , Frank de Proft , Stanislaw Dzwigaj
Microporous and Mesoporous Materials, 2016, 225, pp.355-364. ⟨10.1016/j.micromeso.2015.11.062⟩
Article dans une revue hal-01265851v1
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Shedding light on the morphology of calcium oxalate monohydrate crystallites present in kidney biopsies in the case of hyperoxaluria

 Dominique Bazin , Letavernier Emmanuel , Jean-Philippe Haymann , Frederik Tielens , Alex Kellum
Comptes Rendus. Chimie, 2016, 19 (11-12), pp.1548-1557. ⟨10.1016/j.crci.2016.02.004⟩
Article dans une revue hal-01286164v1
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Hyperoxaluria is related to whewellite and hypercalciuria to weddellite: What happens when crystalline conversion occurs?

 Dominique Bazin , César Leroy , Frederik Tielens , Christian Bonhomme , Laure Bonhomme-Coury
Comptes Rendus. Chimie, 2016, 19 (11-12), pp.1573-1579. ⟨10.1016/j.crci.2015.12.011⟩
Article dans une revue hal-01297865v1
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Experimental and Theoretical Study of the Reactivity of Gold Nanoparticles towards Benzimidazole-2-ylidene Ligands

 María Rodríguez-Castillo , Gustavo Lugo-Preciado , Danielle Laurencin , Frederik Tielens , Arie Van der lee
Chemistry - A European Journal, 2016, 22 (30), pp.10680. ⟨10.1002/chem.201602146⟩
Article dans une revue hal-01333959v1

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

 Jarosław Handzlik , Robert Grybos , Frederik Tielens
Journal of Physical Chemistry C, 2016, 120 (31), pp.17594 - 17603. ⟨10.1021/acs.jpcc.6b05675⟩
Article dans une revue hal-01490433v1
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Competition between Two High-Density Assemblies of Poly(phenyl)thiols on Au(111)

 Leonardo F. Peiretti , Paola Quaino , Frederik Tielens
Journal of Physical Chemistry C, 2016, 120 (44), pp.25462 - 25472. ⟨10.1021/acs.jpcc.6b08977⟩
Article dans une revue hal-01396670v1
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Hydration in silica based mesoporous materials: a DFT model

 Maciej Gierada , Ivan Petit , Jarosław Handzlik , Frederik Tielens
Physical Chemistry Chemical Physics, 2016, 48, pp.32962-32972 ⟨10.1039/C6CP05460A⟩
Article dans une revue hal-01411472v1

Characterization of Phosphate Species on Hydrated Anatase TiO2 Surfaces

 Frederik Tielens , Christel Gervais , Géraldine Deroy , Maguy Jaber , Lorenzo Stievano
Langmuir, 2016, 32 (4), pp.997-1008. ⟨10.1021/acs.langmuir.5b03519⟩
Article dans une revue hal-01269687v1
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Urolithiasis: What can we learn from a Nature which dysfunctions?

 Dominique Bazin , David Portehault , Frederik Tielens , Jacques Livage , Christian Bonhomme
Comptes Rendus. Chimie, 2016, 19 (11-12), pp.1558-1564. ⟨10.1016/j.crci.2016.01.019⟩
Article dans une revue hal-01305461v1
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Interaction of Hydrogen with Au Modified by Pd and Rh in View of Electrochemical Applications

 Fernanda Juarez, , German Soldano, , Elizabeth Santos , Hazar Guesmi , Frederik Tielens
Computation, 2016, 4 (3), pp.26. ⟨10.3390/computation4030026⟩
Article dans une revue hal-01395929v1
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Dibenzyl disulfide adsorption on Cu(111) surface: a DFT study

 Mario Saavedra-Torres , Frederik Tielens , Juan C. Santos
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2016, 135, pp.7. ⟨10.1007/s00214-015-1763-y⟩
Article dans une revue hal-01251999v1
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Characterization of tungsten monomeric oxide species supported on hydroxylated silica; a DFT study

 Hazar Guesmi , Robert Grybos , Jarosław Handzlik , Frederik Tielens
RSC Advances, 2016, 6 (45), pp.39424-39432. ⟨10.1039/C6RA05395E⟩
Article dans une revue hal-01310371v1

Theoretical study of dibenzyl disulfide adsorption on Cu-7 cluster as a first approximation to sulfur-induced copper corrosion process

 Mario Saavedra-Torres , Pablo Jaque , Frederik Tielens , Juan C. Santos
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2015, 134 (6), pp.73. ⟨10.1007/s00214-015-1677-8⟩
Article dans une revue hal-01275045v1

Bimodal Acidity at the Amorphous Silica/Water Interface

 Morgane Pfeiffer-Laplaud , Dominique Costa , Frederik Tielens , Marie-Pierre Gaigeot , Marialore Sulpizi
Journal of Physical Chemistry C, 2015, 119 (49), pp.27354-27362. ⟨10.1021/acs.jpcc.5b02854⟩
Article dans une revue hal-01275046v1
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Supported and inserted monomeric niobium oxide species on/in silica: a molecular picture

 Diana C Tranca , Anna Wojtaszek-Gurdak , Maria Ziolek , Frederik Tielens
Physical Chemistry Chemical Physics, 2015, 17 (34), pp.22402-22411. ⟨10.1039/C5CP03450G⟩
Article dans une revue hal-01191751v1

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

 Diana C. Tranca , Frerich J. Keil , Ionut Tranca , Monica Calatayud , Stanislaw Dzwigaj
Journal of Physical Chemistry C, 2015, 119 (24), pp.13619-13631. ⟨10.1021/acs.jpcc.5b01911⟩
Article dans une revue hal-01226507v1

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

 Erin Bedford , Vincent Humblot , Christophe Méthivier , Claire-Marie Pradier , Frank Gu
Chemistry - A European Journal, 2015, 21 (41), pp.14555-14561. ⟨10.1002/chem.201500653⟩
Article dans une revue hal-01275048v1
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Operando Characterization and DFT Modeling of Nanospinels: Some Examples Showing the Relationship with Catalytic Activity

 Frederik Tielens , Dominique Bazin
Applied Catalysis A : General, 2015, 504, pp.631-641. ⟨10.1016/j.apcata.2015.01.049⟩
Article dans une revue hal-01148442v1

A DFT-D study of hydrogen adsorption on functionalized graphene

 Mahamadou Seydou , Karima Lassoued , Frederik Tielens , François Maurel , Faycal Raouafi
RSC Advances, 2015, 5 (19), pp.14400-14406. ⟨10.1039/c4ra15665j⟩
Article dans une revue hal-01275041v1
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Adsorption and self-assembly of bio-organic molecules at model surfaces: A route towards increased complexity

 Dominique Costa , Claire-Marie Pradier , Frederik Tielens , Letizia Savio
Surface Science Reports, 2015, 70 (4), pp.449-553. ⟨10.1016/j.surfrep.2015.10.002⟩
Article dans une revue hal-01275043v1

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

 Meryem Bouchoucha , Frederik Tielens , Fabrice Gaslain , France Costatorro , Sandra Casale
Journal of Physical Chemistry C, 2015, 119 (16), pp.8736-8747. ⟨10.1021/acs.jpcc.5b01194⟩
Article dans une revue hal-02403166v1

Catalytic properties of Au electrodes modified by an underlayer of Pd

 María Fernanda Juárez , Germán Soldano , Hazar Guesmi , Frederik Tielens , Elizabeth Santos
Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2015, Surface Science and Electrochemistry - 20 years later, 631, pp.235-247. ⟨10.1016/j.susc.2014.06.015⟩
Article dans une revue hal-01118665v1

Characterization of Two-Dimensional Chiral Self-Assemblies L- and D-Methionine on Au(111).

 Vincent Humblot , Frederik Tielens , Noelia B. Luque , Harout Hampartsoumian , Christophe Méthivier
Langmuir, 2014, 30 (1), pp.203-212. ⟨10.1021/la404262m⟩
Article dans une revue hal-01121198v1

Characterization of Molybdenum Monomeric Oxide Species Supported on Hydroxylated Silica: A DFT Study

 Hazar Guesmi , Robert Gryboś , Jarosław Handzlik , Frederik Tielens
Physical Chemistry Chemical Physics, 2014, pp.18253-18260. ⟨10.1039/C4CP02296C⟩
Article dans une revue hal-01119888v1

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

 Marie-Alexandra Neouze , Martin Kronstein , Frederik Tielens
Chemical Communications, 2014, 50 (75), pp.10929-10936. ⟨10.1039/c4cc02419b⟩
Article dans une revue hal-01275051v1

Reactivity of gold nanoparticles towards N-heterocyclic carbenes

 María Rodríguez-Castillo , Danielle Laurencin , Frederik Tielens , Lee Arie van Der , Sébastien Clément
Dalton Transactions, 2014, 43, pp.5978-5982. ⟨10.1039/c3dt53579g⟩
Article dans une revue hal-00965550v1

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

 Marie-Alexandra Neouze , Martin Kronstein , Marco Litschauer , Michael Puchberger , Cristina Coelho
Chemistry - A European Journal, 2014, 20 (46), pp.15188-15196. ⟨10.1002/chem.201403730⟩
Article dans une revue hal-01275058v1

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

 Dominique Costa , Marco Smerieri , Ionut Tranca , Letizia Savio , Luca Vattuone
Journal of Physical Chemistry C, 2014, 118 (51), pp.29874-29879. ⟨10.1021/jp509249x⟩
Article dans une revue hal-01275059v1

The amorphous silica-liquid water interface studied by ab initio molecular dynamics (AIMD): local organization in global disorder

 Alvaro Cimas , Frederik Tielens , Marialore Sulpizi , Marie-Pierre Gaigeot , Dominique Costa
Journal of Physics: Condensed Matter, 2014, 26 (24), pp.244106. ⟨10.1088/0953-8984/26/24/244106⟩
Article dans une revue hal-01275064v1

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

 Mahamadou Seydou , Joan Teyssandier , Nicolas Battaglini , Ghislain Tsague Kenfack , Philippe Lang
RSC Advances, 2014, 4 (49), pp.25698-25708. ⟨10.1039/c4ra02717e⟩
Article dans une revue hal-01275052v1
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A Molecular Picture of the Adsorption of Glycine in Mesoporous Silica through NMR Experiments Combined with DFT‑D Calculations

 Nicolas Folliet , Christel Gervais , Dominique Costa , Guillaume Laurent , Florence Babonneau
Journal of Physical Chemistry C, 2013, 117, pp.4104-4114. ⟨10.1021/jp312195a⟩
Article dans une revue hal-00797997v1

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

 Anna E. Lewandowska , Monica Calatayud , Frederik Tielens , Miguel A. Banares
Journal of Physical Chemistry C, 2013, 117 (48), pp.25535-25544. ⟨10.1021/jp408836d⟩
Article dans une revue hal-01361355v1

Whewellite, CaC2O4*H2O: structural study by a combined NMR, crystallography and modelling approach

 Hélène Colas , Laure Bonhomme-Coury , Cristina Coelho Diogo , Frederik Tielens , Florence Babonneau
CrystEngComm, 2013, 15, pp.8840. ⟨10.1039/c3ce41201f⟩
Article dans une revue hal-00881226v1

Unraveling the Self-Assembly of the (S)-Glutamic Acid ``Flower'' Structure on Ag(100)

 Ionut Tranca , Marco Smerieri , Letizia Savio , Luca Vattuone , Dominique Costa
Langmuir, 2013, 29 (25), pp.7876-7884. ⟨10.1021/la4012923⟩
Article dans une revue hal-01361357v1

Surface Reduction Mechanism of Cerium-Gallium Mixed Oxides with Enhanced Redox Properties

 Julia Vecchietti , Sebastian Collins , Wenqian Xu , Laura Barrio , Dario Stacchiola
Journal of Physical Chemistry C, 2013, 117 (17), pp.8822-8831. ⟨10.1021/jp400285b⟩
Article dans une revue hal-01361356v1

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

 Jaroslaw Handzlik , Robert Grybos , Frederik Tielens
Journal of Physical Chemistry C, 2013, 117 (16), pp.8138-8149. ⟨10.1021/jp3103035⟩
Article dans une revue hal-01361354v1

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

 Frederik Tielens , Mazharul M. Islam , Gabriella Skara , F. de Proft , Tetsuya Shishido
Microporous and Mesoporous Materials, 2012, 159, pp.66-73. ⟨10.1016/j.micromeso.2012.02.046⟩
Article dans une revue hal-00744253v1

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

 Vincent Humblot , Anne Vallee , Ahmed Naitabdi , Frederik Tielens , Claire-Marie Pradier
Journal of the American Chemical Society, 2012, 134, pp.6579−6583. ⟨10.1021/ja302530q⟩
Article dans une revue hal-00748253v1

Adsorption of l-DOPA Intercalated in Hydrated Na-Saponite Clay: A Combined Experimental and Theoretical Study

 K. El Adraa , V. Timon , J.-F. Lambert , Abdel-Rahman Al-Rabaa , F. Jaber
Journal of Physical Chemistry C, 2012, 116, pp.26414−26421. ⟨10.1021/jp3094148⟩
Article dans une revue hal-00808607v1

Probing Acid Base Properties in Group V Aluminum Containing Zeolites

 A. Wojtaszek , Maria Ziolek , Frederik Tielens
Journal of Physical Chemistry C, 2011, 116, pp.2462-2468. ⟨10.1021/jp208638k⟩
Article dans une revue hal-00750009v1
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Investigation of the interface in silica-encapsulated liposomes by combining solid state NMR and first principles calculations.

 Nicolas Folliet , Claire Roiland , Sylvie Bégu , Anne Aubert , Tzonka Mineva
Journal of the American Chemical Society, 2011, 133 (42), pp.16815-16827. ⟨10.1021/ja201002r⟩
Article dans une revue hal-00692389v1

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

 Ana Rita Almeida , Monica Calatayud , Frederik Tielens , Jacob A. Moulijn , Guido Mul
Journal of Physical Chemistry C, 2011, 115, pp.14164. ⟨10.1021/jp1122129⟩
Article dans une revue hal-00676618v1

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

 Anna Wojtszek , Maria Zioleck , Stanislaw Dzwigaj , Frederik Tielens
Chemical Physics Letters, 2011, 514, pp.70-73. ⟨10.1016/j.cplett.2011.08.005⟩
Article dans une revue hal-00666258v1

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

 Paola Quaino , Olga Syzgantseva , Luca Siffert , Frederik Tielens , Christian Minot
Chemical Physics Letters, 2011, 519-520, pp.69-72. ⟨10.1016/j.cplett.2011.11.022⟩
Article dans une revue hal-00690790v1

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

 Anna E. Lewandowska , Monica Catalayud , Frederik Tielens , Miguel A. Banares
Journal of Physical Chemistry C, 2011, 115, pp.24133-24142. ⟨10.1021/jp204726b⟩
Article dans une revue hal-00669737v1

Structure of clean and hydrated alpha-Al2O3 (1(1)over-bar02) surfaces: implication on surface charge

 Asma Tougerti , Christophe Methivier , Sylvain Cristol , Frederik Tielens , Michel Che
Physical Chemistry Chemical Physics, 2011, 13 (14), pp.6531-6543. ⟨10.1039/c0cp01295e⟩
Article dans une revue hal-00602953v1

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

 Frederik Tielens , Monica Calatayud
Catalysis Today, 2011, 177, pp.1-2. ⟨10.1016/j.cattod.2011.08.026⟩
Article dans une revue hal-00669713v1

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

 Noelia B. Luque , Elizabeth Santos , Juan Andres , Frederik Tielens
Langmuir, 2011, 27, pp.14514-14521. ⟨10.1021/la202861s⟩
Article dans une revue hal-00670100v1

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

 Hazar Guesmi , Frederik Tielens
Journal of Physical Chemistry C, 2011, 116, pp.994-1001. ⟨10.1021/jp209680r⟩
Article dans une revue hal-00690824v1

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

 Frederik Tielens , Elizabeth Santos
Journal of Physical Chemistry C, 2010, 114 (20), pp.9444-9452. ⟨10.1021/jp102036r⟩
Article dans une revue hal-00604807v1

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

 A. Wojtaszek , I. Sobczak , M. Ziolek , Frederik Tielens
Journal of Physical Chemistry C, 2010, 114 (19), pp.9002-9007. ⟨10.1021/jp1012279⟩
Article dans une revue hal-00604813v1

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

 Frederik Tielens , Stanislaw Dzwigaj
Chemical Physics Letters, 2010, 501 (1-3), pp.59-63. ⟨10.1016/j.cplett.2010.10.038⟩
Article dans une revue hal-00604803v1

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

 Frederik Tielens , Stanislaw Dzwigaj
Catalysis Today, 2010, 152 (1-4), pp.66-69. ⟨10.1016/j.cattod.2009.09.006⟩
Article dans une revue hal-00604806v1

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

 Lorenzo Stievano , Frederik Tielens , Irene Lopes , Nicolas Folliet , Christel Gervais
Crystal Growth & Design, 2010, 10 (8), pp.3657-3667. ⟨10.1021/cg100525h⟩
Article dans une revue hal-00604801v1

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

 Anna E. Lewandowska , Miguel A. Banares , Frederik Tielens , Michel Che , Stanislaw Dzwigaj
Journal of Physical Chemistry C, 2010, 114 (46), pp.19771-19776. ⟨10.1021/jp107589d⟩
Article dans une revue hal-00604774v1

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

 Frederik Tielens , Tetsuya Shishido , Stanislaw Dzwigaj
Journal of Physical Chemistry C, 2010, 114 (7), pp.3140-3147. ⟨10.1021/jp910956j⟩
Article dans une revue hal-00604809v1

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

 Frederik Tielens , Tetsuya Shishido , Stanislaw Dzwigaj
Journal of Physical Chemistry C, 2010, 114 (21), pp.9923-9930. ⟨10.1021/jp102181m⟩
Article dans une revue hal-00604808v1

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

 M. Smerieri , L. Vattuone , Dominique Costa , Frederik Tielens , L. Savio
Langmuir, 2010, 26 (10), pp.7208-7215. ⟨10.1021/la904331d⟩
Article dans une revue hal-00604800v1

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

 Frederik Tielens
Journal of Molecular Structure: THEOCHEM, 2009, 903 (1-3, SI), pp.23-27. ⟨10.1016/j.theochem.2008.09.045⟩
Article dans une revue hal-01361358v1

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

 Frederik Tielens , Monica Calatayud , Stanislaw Dzwigaj , Michel Che
Microporous and Mesoporous Materials, 2009, 119 (1-3), pp.137-143. ⟨10.1016/j.micromeso.2008.10.007⟩
Article dans une revue hal-01361361v1

Exploring the Reactivity of Framework Vanadium, Niobium, and Tantalum Sites in Zeolitic Materials Using DFT Reactivity Descriptors

 Frederik Tielens
Journal of Computational Chemistry, 2009, 30 (12), pp.1946-1951. ⟨10.1002/jcc.21192⟩
Article dans une revue hal-01361363v1

Theoretical investigation of the inversion parameter in Co-3 (-) sAlsO4 (s=0-3) spinel structures

 Frederik Tielens , M. Calatayud , R. Franco , J. M. Recio , J. Perez-Ramirez
Solid State Ionics, 2009, 180 (14-16), pp.1011-1016. ⟨10.1016/j.ssi.2009.03.023⟩
Article dans une revue hal-01361360v1

Gold Grafted to Mesoporous Silica Surfaces, a Molecular Picture

 A. Wojtaszek , I. Sobczak , M. Ziolek , Frederik Tielens
Journal of Physical Chemistry C, 2009, 113 (31), pp.13855-13859. ⟨10.1021/jp9036815⟩
Article dans une revue hal-01361364v1

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

 Mazharul M. Islam , Dominique Costa , Monica Calatayud , Frederik Tielens
Journal of Physical Chemistry C, 2009, 113 (24), pp.10740-10746. ⟨10.1021/jp902818m⟩
Article dans une revue hal-01361362v1

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

 Frederik Tielens , Vincent Humblot , Claire-Marie Pradier , Monica Calatayud , Francesc Illas
Langmuir, 2009, 25 (17), pp.9980-9985. ⟨10.1021/la901127g⟩
Article dans une revue hal-01361365v1

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

 M. Calatayud , Frederik Tielens , F. de Proft
Chemical Physics Letters, 2008, 456 (1-3), pp.59-63. ⟨10.1016/j.cplett.2008.03.007⟩
Article dans une revue hal-01361372v1

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

 M. Trejda , M. Ziolek , S. Dzwigaj , Frederik Tielens
Catalysis Today, 2008, 139 (3), pp.221-226. ⟨10.1016/j.cattod.2008.04.007⟩
Article dans une revue hal-01361370v1

Cation distributions on CoAl2O4 and Co2AlO4 spinels: pressure and temperature effects

 R. Franco , Frederik Tielens , M. Calatayud , J. M. Recio
High Pressure Research, 2008, 28 (4), pp.521-524. ⟨10.1080/08957950802489577⟩
Article dans une revue hal-01361367v1

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

 Frederik Tielens , Vincent Humblot , Claire-Marie Pradier
Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2008, 602 (5), pp.1032-1039. ⟨10.1016/j.susc.2007.12.033⟩
Article dans une revue hal-01361368v1

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

 Dominique Costa , Asma Tougerti , Frederik Tielens , Christel Gervais , Lorenzo Stievano
Physical Chemistry Chemical Physics, 2008, 10 (42), pp.6360-6368. ⟨10.1039/B806501B⟩
Article dans une revue hal-00799212v1

Ab initio study of the hydroxylated surface of amorphous silica : a representative model.

 Frederik Tielens , Christel Gervais , Jean François Lambert , Francesco Mauri , Dominique Costa
Chemistry of Materials, 2008, 20 (10), pp.3336-3344. ⟨10.1021/cm8001173⟩
Article dans une revue hal-00347955v1

Exploring the reactivity of mixed omega-functionalized undecanethiol self-assembled monolayers - A DFT study

 Frederik Tielens , Vincent Humblot , Claire-Marie Pradier
International Journal of Quantum Chemistry, 2008, 108 (10), pp.1792-1795. ⟨10.1002/qua.21600⟩
Article dans une revue hal-01361371v1

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

 Frederik Tielens , Dominique Costa , Vincent Humblot , Claire-Marie Pradier
Journal of Physical Chemistry C, 2008, 112 (1), pp.182-190. ⟨10.1021/jp074023c⟩
Article dans une revue hal-01361366v1

Prediction of gold zigzag nanotube-like structure based on Au-32 units: A quantum chemical study

 Frederik Tielens , Juan Andres
Journal of Physical Chemistry C, 2007, 111 (28), pp.10342-10346. ⟨10.1021/jp071246u⟩
Article dans une revue hal-01361373v1

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

 Frederik Tielens , Lourdes Gracia , Victor Polo , Juan Andres
Journal of Physical Chemistry A, 2007, 111 (50), pp.13255-13263. ⟨10.1021/jp076089d⟩
Article dans une revue hal-01361374v1

Oxygen adsorption on gold nanofacets and model clusters

 T. Visart De Bocarme , T. -D. Chau , Frederik Tielens , J. Andres , P. Gaspard
Journal of Chemical Physics, 2006, 125 (5), ⟨10.1063/1.2227396⟩
Article dans une revue hal-01361379v1

Periodic DFT study of the structural and electronic properties of bulk CoAl2O4 spinel

 Frederik Tielens , M Calatayud , R Franco , Jm Recio , J Perez-Ramirez
Journal of Physical Chemistry B, 2006, 110 (2), pp.988-995. ⟨10.1021/jp0533751⟩
Article dans une revue hal-01361378v1

Experimental and density functional theory study of the vibrational properties of 2-mercaptobenzimidazole in interaction with gold

 Th. Doneux , Frederik Tielens , P. Geerlings , Cl. Buess-Herman
Journal of Physical Chemistry A, 2006, 110 (39), pp.11346-11352. ⟨10.1021/jp061582v⟩
Article dans une revue hal-01361376v1

Modeling study of the influences of the aromatic transitions and the local environment on the far-UV rotational strengths in TEM-1 beta-lactamase

 C Christov , Frederik Tielens , M Mirazchiiski
Journal of Molecular Modeling, 2006, 12 (4), pp.411-416. ⟨10.1007/s00894-005-0061-3⟩
Article dans une revue hal-01361377v1

Molecular oxygen adsorption on electropositive nano gold tips

 Frederik Tielens , J Andres , Td Chau , Tv De Bocarme , N Kruse
Chemical Physics Letters, 2006, 421 (4-6), pp.433-438. ⟨10.1016/j.cplett.2006.02.006⟩
Article dans une revue hal-01361380v1

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

 Frederik Tielens , C Minot
Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2006, 600 (2), pp.357-365. ⟨10.1016/j.susc.2005.10.033⟩
Article dans une revue hal-01361375v1

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

 Frederik Tielens , M Calatayud , A Beltran , C Minot , J Andres
Journal of electroanalytical chemistry and interfacial electrochemistry, 2005, 581 (2), pp.216-223. ⟨10.1016/j.jelechem.2005.04.009⟩
Article dans une revue hal-01361382v1

DFT study of oxygen adsorption on modified nanostructured gold pyramids

 Frederik Tielens , J Andres , M van Brussel , C Buess-Hermann , P Geerlings
Journal of Physical Chemistry B, 2005, 109 (16), pp.7624-7630. ⟨10.1021/jp0501897⟩
Article dans une revue hal-01361381v1

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

 C Christov , A Kantardjiev , T Karabencheva , Frederik Tielens
Chemical Physics Letters, 2004, 400 (4-6), pp.524-530. ⟨10.1016/j.cplett.2004.11.008⟩
Article dans une revue hal-01361383v1

Adsorption of the butene isomers in faujasite: A combined ab-initio theoretical and experimental study

 Frederik Tielens , Jfm Denayer , I Daems , Gv Baron , Wj Mortier
Journal of Physical Chemistry B, 2003, 107 (40), pp.11065-11071. ⟨10.1021/jp0223760⟩
Article dans une revue hal-01361385v1

Raman and DFT study of the vibrational properties of some para-substituted benzohydroxamic acids: towards an interpretation of SER spectra

 O Blajiev , A Hubin , Frederik Tielens , P Geerlings
Journal of Raman Spectroscopy, 2003, 34 (4), pp.295-305. ⟨10.1002/jrs.995⟩
Article dans une revue hal-01361384v1

Adsorption energy surfaces in faujasite type zeolites

 Frederik Tielens , P Geerlings
Chemical Physics Letters, 2002, 354 (5-6), pp.474-482. ⟨10.1016/S0009-2614(02)00167-7⟩
Article dans une revue hal-01361386v1

An ab initio study of the interaction of SCN- with a silver electrode: The prediction of vibrational frequencies

 Frederik Tielens , M Saeys , E Tourwe , Gb Marin , A Hubin
Journal of Physical Chemistry A, 2002, 106 (7), pp.1450-1457. ⟨10.1021/jp013992j⟩
Article dans une revue hal-01361387v1

Henry constants predicted using multipole expansion for the interaction energies

 Frederik Tielens , P Geerlings
International Journal of Quantum Chemistry, 2001, 84 (1), pp.58-69. ⟨10.1002/qua.1307⟩
Article dans une revue hal-01361390v1

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

 Frederik Tielens , P Geerlings
Journal of Molecular Catalysis A: Chemical, 2001, 166 (1), pp.175-187. ⟨10.1016/S1381-1169(00)00456-8⟩
Article dans une revue hal-01361389v1

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

 Frederik Tielens , F de Proft , P Geerlings
Journal of Molecular Structure: THEOCHEM, 2001, 542, pp.227-237. ⟨10.1016/S0166-1280(00)00840-X⟩
Article dans une revue hal-01361388v1

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

 Frederik Tielens , W Langenaeker , P Geerlings
Journal of Molecular Structure: THEOCHEM, 2000, 496, pp.153-162. ⟨10.1016/S0166-1280(99)00178-5⟩
Article dans une revue hal-01361391v1

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

 Frederik Tielens , W Langenaeker , Ar Ocakoglu , P Geerlings
Journal of Computational Chemistry, 2000, 21 (11), pp.909-922. ⟨10.1002/1096-987X(200008)21:11<909::AID-JCC1>3.0.CO;2-6⟩
Article dans une revue hal-01361393v1

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

 F de Proft , Frederik Tielens , P Geerlings
Journal of Molecular Structure: THEOCHEM, 2000, 506 (SI), pp.1-8. ⟨10.1016/S0166-1280(00)00397-3⟩
Article dans une revue hal-01361392v1

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

 W Langenaeker , F de Proft , Frederik Tielens , P Geerlings
Chemical Physics Letters, 1998, 288 (5-6), pp.628-634. ⟨10.1016/S0009-2614(98)00284-X⟩
Article dans une revue hal-01361394v1

La microspectroscopie Raman : un complément à la microscopie infrarouge pour l'étude des cristaux urinaires

 Ivan T. Lucas , D. Bazin , Darine Abi-Haidar , Ali Abou-Hassan , Karol Rakotozandriny
23èmes confrontations Clinico-Biologiques sur la Lithiase Urinaire - 4ème atelier Troubles Hydro-Electrolytes, Hôpital Tenon, Oct 2018, Paris, France
Communication dans un congrès hal-03993889v1

Glycine Interaction with Geminal and Vicinal Silanols

 D. Costa , Frederik Tielens , L. Stievano , J-F. Lambert
THEORY AND APPLICATIONS OF COMPUTATIONAL CHEMISTRY - 2008, 2009, Unknown, Unknown Region. pp.251-256
Communication dans un congrès hal-01361359v1