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Investigation of Carbonate Substitution in Hydroxyapatite by Combining Solid‐state NMR and DFT Calculations
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Ivan Petit
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César Leroy
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Article dans une revue
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On the Origin of Raman Activity in Anatase TiO2 (Nano)Materials: An Ab Initio Investigation of Surface and Size Effects
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Article dans une revue
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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
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Single Metal Atoms Embedded in the Surface of Pt Nanocatalysts: The Effect of Temperature and Hydrogen Pressure
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Frederik Tielens
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Hazar Guesmi
Article dans une revue
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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
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Marion Rabant
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Jérémie Mathurin
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Margaux Petay
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Ariane Deniset-Besseau
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Article dans une revue
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Crystalline structures of l-cysteine and l-cystine: a combined theoretical and experimental characterization
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Estefania Colombo
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Gustavo Belletti
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Ali Moussadik
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Article dans une revue
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Urinary tract infection inducing stones: some clinical and chemical data
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Margaux Petay
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Sophie Vimont
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Ariane Deniset-Besseau
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Frederik Tielens
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Article dans une revue
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Realistic Modelling of Dynamics at Nanostructured Interfaces Relevant to Heterogeneous Catalysis
Kevin Rossi
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Tzonka Mineva
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Jean-Sebastien Filhol
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Frederik Tielens
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Hazar Guesmi
Catalysts, 2022, Reactivity and Structural Dynamics of Transition-Metal Nano-Catalysts, 12 (1), pp.52. ⟨10.3390/catal12010052⟩
Article dans une revue
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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
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Beien Zhu
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Frederik Tielens
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Didier Tichit
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Hazar Guesmi
Article dans une revue
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Characterization of amorphous silica based catalysts using DFT computational methods
Frederik Tielens
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Maciej Gierada
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Jarosław Handzlik
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Monica Calatayud
Article dans une revue
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Morphology of Calcium Oxalate Polyhydrates: A Quantum Chemical and Computational Study
Theau Debroise
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Thomas Sedzik
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Jelle Vekeman
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Yangyang Su
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Christian Bonhomme
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Article dans une revue
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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
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Sagar Sourav
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William Taifan
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Monica Calatayud
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Frederik Tielens
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Article dans une revue
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Nanoparticle Assembling through Click Chemistry Directed by Mixed SAMs for Magnetic Applications
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Delphine Toulemon
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Zaineb Chaffar
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Jean-Luc Bubendorff
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Frederik Tielens
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Article dans une revue
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Predicting the Activity of Nano Transition Metal DeNox Catalysts
Ismail Can Oğuz
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Hazar Guesmi
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Dominique Bazin
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Frederik Tielens
Article dans une revue
hal-03755145
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Understanding the Role of Rutile TiO2 Surface Orientation on Molecular Hydrogen Activation
Baohuan Wei
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Frederik Tielens
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Monica Calatayud
Article dans une revue
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New pigments based on carminic acid and smectites: A molecular investigation
David Guillermin
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Theau Debroise
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Pollyana Trigueiro
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Laurence de Viguerie
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Baptiste Rigaud
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Article dans une revue
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<p>Design and Synthesis of Gold-Gadolinium-Core-Shell Nanoparticles as Contrast Agent: a Smart Way to Future Nanomaterials for Nanomedicine Applications</p>
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Sarah Boumati
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Memona Khan
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Frederik Tielens
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Bich-Thuy Doan
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Article dans une revue
hal-03059430
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Dibenzyl Disulfide Adsorption on Cationic Exchanged Faujasites: A DFT Study
Etienne Paul Hessou
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Miguel Ponce-Vargas
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Jean-Baptiste Mensah
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Frederik Tielens
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Juan Carlos Santos
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Article dans une revue
hal-02429391
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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
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Dominique Bazin
Article dans une revue
hal-01582640
v1
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Unravelling the GLY-PRO-GLU tripeptide induced reconstruction of the Au(110) surface at the molecular scale
Isidro Lorenzo Geada
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Ivan Petit
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Marialore Sulpizi
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Frederik Tielens
Article dans une revue
hal-01945463
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Stability of nanostructured silver-platinum alloys
Joanna Wisniewska
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Hazar Guesmi
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Maria Ziolek
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Frederik Tielens
Article dans une revue
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Theoretical and experimental insight into zinc loading on mesoporous silica
Tomasz Siodla
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Izabela Sobczak
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Maria Ziolek
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Frederik Tielens
Article dans une revue
hal-02162489
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Porphyrins Conjugated with Peripheral Thiolato Gold(I) Complexes for Enhanced Photodynamic Therapy
Jean-François Longevial
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Khaled El cheikh
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Dina Aggad
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Aurélien Lebrun
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Arie Van der lee
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Article dans une revue
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Nanophase Segregation of Self-Assembled Monolayers on Gold Nanoparticles
Santosh Kumar Meena
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Claire Goldmann
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Douga Nassoko
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Mahamadou Seydou
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Thomas Marchandier
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Article dans une revue
hal-01543644
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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
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François Ribot
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Leonardo F. Peiretti
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Paola Quaino
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Frederik Tielens
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Article dans une revue
hal-01517528
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1,2,3-Benzotriazole derivatives adsorption on Cu(1 1 1) surface: A DFT study
Mario Saavedra-Torres
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Carlos Escobar
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Fernanda Ocayo
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Frederik Tielens
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Juan C Santos
Article dans une revue
hal-01626243
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Cysteine-montmorillonite composites for heavy metal cation complexation: A combined experimental and theoretical study
Khaled El Adraa
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Thomas Georgelin
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Jean-François Lambert
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Farouk Jaber
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Frederik Tielens
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Article dans une revue
hal-01490419
v1
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Does the S-H Bond Always Break after Adsorption of an Alkylthiol on Au(111)?
Hazar Guesmi
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Noelia B. Luque
,
Elizabeth Santos
,
Frederik Tielens
Article dans une revue
hal-01397010
v1
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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
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Louis Bondaz
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Slavica Etemovic
,
Florence Babonneau
et al.
Article dans une revue
hal-01582612
v1
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Rationalizing the formation of binary mixed thiol self-assembled monolayers
Douga Nassoko
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Mahamadou Seydou
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Claire Goldmann
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Corinne Chanéac
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Clément Sanchez
et al.
Article dans une revue
hal-01540333
v1
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Characterization of zeolitic intraframework molybdenum sites
Gabriella Skara
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Rafal Baran
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Thomas Onfroy
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Frank de Proft
,
Stanislaw Dzwigaj
et al.
Article dans une revue
hal-01265851
v1
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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
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Jean-Philippe Haymann
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Frederik Tielens
,
Alex Kellum
et al.
Article dans une revue
hal-01286164
v1
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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
Article dans une revue
hal-01310371
v1
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|
Dibenzyl disulfide adsorption on Cu(111) surface: a DFT study
Mario Saavedra-Torres
,
Frederik Tielens
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Juan C. Santos
Article dans une revue
hal-01251999
v1
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Urolithiasis: What can we learn from a Nature which dysfunctions?
Dominique Bazin
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David Portehault
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Frederik Tielens
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Jacques Livage
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Christian Bonhomme
et al.
Article dans une revue
hal-01305461
v1
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Interaction of Hydrogen with Au Modified by Pd and Rh in View of Electrochemical Applications
Fernanda Juarez,
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German Soldano,
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Elizabeth Santos
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Hazar Guesmi
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Frederik Tielens
et al.
Article dans une revue
hal-01395929
v1
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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
et al.
Article dans une revue
hal-01297865
v1
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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
et al.
Article dans une revue
hal-01333959
v1
|
|
Isolated Chromium(VI) Oxide Species Supported on Al-Modified Silica: A Molecular Description
Jarosław Handzlik
,
Robert Grybos
,
Frederik Tielens
Article dans une revue
hal-01490433
v1
|
|
Hydration in silica based mesoporous materials: a DFT model
Maciej Gierada
,
Ivan Petit
,
Jarosław Handzlik
,
Frederik Tielens
Article dans une revue
hal-01411472
v1
|
|
Competition between Two High-Density Assemblies of Poly(phenyl)thiols on Au(111)
Leonardo F. Peiretti
,
Paola Quaino
,
Frederik Tielens
Article dans une revue
hal-01396670
v1
|
|
Characterization of Phosphate Species on Hydrated Anatase TiO2 Surfaces
Frederik Tielens
,
Christel Gervais
,
Géraldine Deroy
,
Maguy Jaber
,
Lorenzo Stievano
et al.
Article dans une revue
hal-01269687
v1
|
|
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
Article dans une revue
hal-01275045
v1
|
|
Bimodal Acidity at the Amorphous Silica/Water Interface
Morgane Pfeiffer-Laplaud
,
Dominique Costa
,
Frederik Tielens
,
Marie-Pierre Gaigeot
,
Marialore Sulpizi
Article dans une revue
hal-01275046
v1
|
|
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-01118665
v1
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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
Article dans une revue
hal-01275043
v1
|
|
A DFT-D study of hydrogen adsorption on functionalized graphene
Mahamadou Seydou
,
Karima Lassoued
,
Frederik Tielens
,
François Maurel
,
Faycal Raouafi
et al.
Article dans une revue
hal-01275041
v1
|
|
Melanin Polymerization Held in Check: A Composite of Dihydroxyphenylalanine with Zeolite Beta
Meryem Bouchoucha
,
Frederik Tielens
,
Fabrice Gaslain
,
France Costatorro
,
Sandra Casale
et al.
Article dans une revue
hal-02403166
v1
|
|
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
et al.
Article dans une revue
istex
hal-01275048
v1
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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
Article dans une revue
hal-01191751
v1
|
|
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
et al.
Article dans une revue
hal-01226507
v1
|
|
Operando Characterization and DFT Modeling of Nanospinels: Some Examples Showing the Relationship with Catalytic Activity
Frederik Tielens
,
Dominique Bazin
Article dans une revue
hal-01148442
v1
|
|
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
et al.
Article dans une revue
hal-01121198
v1
|
|
Ionic nanoparticle networks: development and perspectives in the landscape of ionic liquid based materials
Marie-Alexandra Neouze
,
Martin Kronstein
,
Frederik Tielens
Article dans une revue
hal-01275051
v1
|
|
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
et al.
Article dans une revue
hal-01275052
v1
|
|
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
Article dans une revue
hal-01275064
v1
|
|
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
et al.
Article dans une revue
hal-01275059
v1
|
|
Characterization of Molybdenum Monomeric Oxide Species Supported on Hydroxylated Silica: A DFT Study
Hazar Guesmi
,
Robert Gryboś
,
Jarosław Handzlik
,
Frederik Tielens
Article dans une revue
hal-01119888
v1
|
|
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
et al.
Article dans une revue
istex
hal-01275058
v1
|
|
Reactivity of gold nanoparticles towards N-heterocyclic carbenes
María Rodríguez-Castillo
,
Danielle Laurencin
,
Frederik Tielens
,
Lee Arie van Der
,
Sébastien Clément
et al.
Article dans une revue
hal-00965550
v1
|
|
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
et al.
Article dans une revue
hal-00797997
v1
|
|
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
Article dans une revue
hal-01361355
v1
|
|
Structure of Monomeric Chromium(VI) Oxide Species Supported on Silica: Periodic and Cluster DFT Studies
Jaroslaw Handzlik
,
Robert Grybos
,
Frederik Tielens
Article dans une revue
hal-01361354
v1
|
|
Surface Reduction Mechanism of Cerium-Gallium Mixed Oxides with Enhanced Redox Properties
Julia Vecchietti
,
Sebastian Collins
,
Wenqian Xu
,
Laura Barrio
,
Dario Stacchiola
et al.
Article dans une revue
hal-01361356
v1
|
|
Unraveling the Self-Assembly of the (S)-Glutamic Acid ``Flower'' Structure on Ag(100)
Ionut Tranca
,
Marco Smerieri
,
Letizia Savio
,
Luca Vattuone
,
Dominique Costa
et al.
Article dans une revue
hal-01361357
v1
|
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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
et al.
Article dans une revue
hal-00881226
v1
|
|
Chromium sites in zeolite framework: Chromyl or chromium hydroxyl groups?
Frederik Tielens
,
Mazharul M. Islam
,
Gabriella Skara
,
F. de Proft
,
Tetsuya Shishido
et al.
Article dans une revue
istex
hal-00744253
v1
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Drastic Au(111) Surface Reconstruction upon Insulin Growth Factor Tripeptide Adsorption
Vincent Humblot
,
Anne Vallee
,
Ahmed Naitabdi
,
Frederik Tielens
,
Claire-Marie Pradier
Article dans une revue
hal-00748253
v1
|
|
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
et al.
Article dans une revue
hal-00808607
v1
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Probing Acid Base Properties in Group V Aluminum Containing Zeolites
A. Wojtaszek
,
Maria Ziolek
,
Frederik Tielens
Article dans une revue
hal-00750009
v1
|
|
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
et al.
Article dans une revue
hal-00692389
v1
|
|
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
Article dans une revue
hal-00669737
v1
|
|
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
et al.
Article dans une revue
hal-00602953
v1
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Chromium Oxide Species Supported on Silica: A Representative Periodic DFT Model
Hazar Guesmi
,
Frederik Tielens
Article dans une revue
hal-00690824
v1
|
|
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
Article dans une revue
hal-00676618
v1
|
|
Unravelling the enhanced reactivity of bulk CeO2 doped with gallium: A periodic DFT study
Paola Quaino
,
Olga Syzgantseva
,
Luca Siffert
,
Frederik Tielens
,
Christian Minot
et al.
Article dans une revue
istex
hal-00690790
v1
|
|
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
Article dans une revue
istex
hal-00666258
v1
|
|
The synergistic power of theory and experiment in the field of catalysis
Frederik Tielens
,
Monica Calatayud
Article dans une revue
istex
hal-00669713
v1
|
|
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
Article dans une revue
hal-00670100
v1
|
|
The Formation of Gold Clusters Supported on Mesoporous Silica Material Surfaces: A Molecular Picture
A. Wojtaszek
,
I. Sobczak
,
M. Ziolek
,
Frederik Tielens
Article dans une revue
hal-00604813
v1
|
|
Group V metal substitution in silicate model zeolites: In search for the active site
Frederik Tielens
,
Stanislaw Dzwigaj
Article dans une revue
istex
hal-00604803
v1
|
|
AuS and SH Bond Formation/Breaking during the Formation of Alkanethiol SAMs on Au(111): A Theoretical Study
Frederik Tielens
,
Elizabeth Santos
Article dans une revue
hal-00604807
v1
|
|
Probing acid-base sites in vanadium redox zeolites by DFT calculation and compared with FTIR results
Frederik Tielens
,
Stanislaw Dzwigaj
Article dans une revue
istex
hal-00604806
v1
|
|
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
Article dans une revue
hal-00604800
v1
|
|
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
et al.
Article dans une revue
hal-00604801
v1
|
|
What Do the Niobium Framework Sites Look Like in Redox Zeolites? A Combined Theoretical and Experimental Investigation
Frederik Tielens
,
Tetsuya Shishido
,
Stanislaw Dzwigaj
Article dans une revue
hal-00604809
v1
|
|
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
Article dans une revue
hal-00604774
v1
|
|
What Do Tantalum Framework Sites Look Like in Zeolites? A Combined Theoretical and Experimental Investigation
Frederik Tielens
,
Tetsuya Shishido
,
Stanislaw Dzwigaj
Article dans une revue
hal-00604808
v1
|
|
What do vanadium framework sites look like in redox model silicate zeolites?
Frederik Tielens
,
Monica Calatayud
,
Stanislaw Dzwigaj
,
Michel Che
Article dans une revue
istex
hal-01361361
v1
|
|
Exploring the reactivity of intraframework vanadium, niobium and tantalum sites in zeolitic materials using the molecular electrostatic potential
Frederik Tielens
Article dans une revue
istex
hal-01361358
v1
|
|
Exploring the Reactivity of Framework Vanadium, Niobium, and Tantalum Sites in Zeolitic Materials Using DFT Reactivity Descriptors
Frederik Tielens
Article dans une revue
istex
hal-01361363
v1
|
|
Characterization of Supported Vanadium Oxide Species on Silica: A Periodic DFT Investigation
Mazharul M. Islam
,
Dominique Costa
,
Monica Calatayud
,
Frederik Tielens
Article dans une revue
hal-01361362
v1
|
|
Stability of Binary SAMs Formed by omega-Acid and Alcohol Functionalized Thiol Mixtures
Frederik Tielens
,
Vincent Humblot
,
Claire-Marie Pradier
,
Monica Calatayud
,
Francesc Illas
Article dans une revue
hal-01361365
v1
|
|
Gold Grafted to Mesoporous Silica Surfaces, a Molecular Picture
A. Wojtaszek
,
I. Sobczak
,
M. Ziolek
,
Frederik Tielens
Article dans une revue
hal-01361364
v1
|
|
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
et al.
Article dans une revue
istex
hal-01361360
v1
|
|
Reactivity of gas-phase, crystal and supported V2O5 systems studied using density functional theory based reactivity indices
M. Calatayud
,
Frederik Tielens
,
F. de Proft
Article dans une revue
istex
hal-01361372
v1
|
|
Nature of vanadium species in V substituted zeolites: A combined experimental and theoretical study
M. Trejda
,
M. Ziolek
,
S. Dzwigaj
,
Frederik Tielens
Article dans une revue
istex
hal-01361370
v1
|
|
Cation distributions on CoAl2O4 and Co2AlO4 spinels: pressure and temperature effects
R. Franco
,
Frederik Tielens
,
M. Calatayud
,
J. M. Recio
Article dans une revue
hal-01361367
v1
|
|
Exploring the reactivity of mixed omega-functionalized undecanethiol self-assembled monolayers - A DFT study
Frederik Tielens
,
Vincent Humblot
,
Claire-Marie Pradier
Article dans une revue
istex
hal-01361371
v1
|
|
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
Article dans une revue
istex
hal-01361366
v1
|
|
DFT study of the adsorption of microsolvated glycine on a hydrophilic amorphous silica surface
Dominique Costa
,
Asma Tougerti
,
Frederik Tielens
,
Christel Gervais
,
Lorenzo Stievano
et al.
Article dans une revue
istex
hal-00799212
v1
|
|
Ab initio study of the hydroxylated surface of amorphous silica : a representative model.
Frederik Tielens
,
Christel Gervais
,
Jean François Lambert
,
Francesco Mauri
,
Dominique Costa
Article dans une revue
istex
hal-00347955
v1
|
|
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
Article dans une revue
istex
hal-01361368
v1
|
|
Prediction of gold zigzag nanotube-like structure based on Au-32 units: A quantum chemical study
Frederik Tielens
,
Juan Andres
Article dans une revue
istex
hal-01361373
v1
|
|
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
Article dans une revue
istex
hal-01361374
v1
|
|
Oxygen adsorption on gold nanofacets and model clusters
T. Visart De Bocarme
,
T. -D. Chau
,
Frederik Tielens
,
J. Andres
,
P. Gaspard
et al.
Article dans une revue
hal-01361379
v1
|
|
Periodic DFT study of the structural and electronic properties of bulk CoAl2O4 spinel
Frederik Tielens
,
M Calatayud
,
R Franco
,
Jm Recio
,
J Perez-Ramirez
et al.
Article dans une revue
hal-01361378
v1
|
|
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
Article dans une revue
istex
hal-01361377
v1
|
|
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
Article dans une revue
istex
hal-01361376
v1
|
|
DFT study of the water/MgO(100) interface in acidic and basic media
Frederik Tielens
,
C Minot
Article dans une revue
istex
hal-01361375
v1
|
|
Molecular oxygen adsorption on electropositive nano gold tips
Frederik Tielens
,
J Andres
,
Td Chau
,
Tv De Bocarme
,
N Kruse
et al.
Article dans une revue
istex
hal-01361380
v1
|
|
Lithium insertion and mobility in the TiO2-anatase/titanate structure: A periodic DFT study
Frederik Tielens
,
M Calatayud
,
A Beltran
,
C Minot
,
J Andres
Article dans une revue
istex
hal-01361382
v1
|
|
DFT study of oxygen adsorption on modified nanostructured gold pyramids
Frederik Tielens
,
J Andres
,
M van Brussel
,
C Buess-Hermann
,
P Geerlings
Article dans une revue
istex
hal-01361381
v1
|
|
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
Article dans une revue
istex
hal-01361383
v1
|
|
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
et al.
Article dans une revue
istex
hal-01361385
v1
|
|
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
Article dans une revue
istex
hal-01361384
v1
|
|
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
et al.
Article dans une revue
istex
hal-01361387
v1
|
|
Adsorption energy surfaces in faujasite type zeolites
Frederik Tielens
,
P Geerlings
Article dans une revue
istex
hal-01361386
v1
|
|
Density functional theory study of the conformation and energetics of silanol and disiloxane
Frederik Tielens
,
F de Proft
,
P Geerlings
Article dans une revue
istex
hal-01361388
v1
|
|
Henry constants predicted using multipole expansion for the interaction energies
Frederik Tielens
,
P Geerlings
Article dans une revue
istex
hal-01361390
v1
|
|
An ab initio study of adsorption related properties of diatomic molecules in zeolites
Frederik Tielens
,
P Geerlings
Article dans une revue
istex
hal-01361389
v1
|
|
Ab initio study of the bridging hydroxyl acidity and stability in the 12-membered ring of zeolites
Frederik Tielens
,
W Langenaeker
,
P Geerlings
Article dans une revue
istex
hal-01361391
v1
|
|
Performance and basis set dependence of density functional theory dipole and quadrupole moments
F de Proft
,
Frederik Tielens
,
P Geerlings
Article dans une revue
istex
hal-01361392
v1
|
|
Quantum chemical calculation of Henry constants of diatomic molecules in faujasite-type zeolites
Frederik Tielens
,
W Langenaeker
,
Ar Ocakoglu
,
P Geerlings
Article dans une revue
istex
hal-01361393
v1
|
|
Calculation of adsorption energies of molecules in cages: a density functional approach
W Langenaeker
,
F de Proft
,
Frederik Tielens
,
P Geerlings
Article dans une revue
istex
hal-01361394
v1
|