62/"When Au surface atoms become active enough to change the shape of the nanoparticles: first-principles investigation of the effect of H2, O2, CO, and NO reactive gases."

H. Guesmi et al.

Invited paper - Chem. Cat. Chem. xx (2022) xxx.


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

Q. Wang, B. Zhu and H. Guesmi

Invited paper - Topics in Catalysis. xx (2022) xxx. Submitted


60/ "Synergistic Catalytic Effects in the Activity of Nano-Transition-Metal Clusters Pt12M (M= Ir, Ru or Rh) for NO dissociation"

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

Chem. Phys. Chem. (2022) Just accepted


59/"Cu segregation in Au-Cu nanoparticles exposed to hydrogen atmospheric pressure: how is fcc symmetry maintained ?"

H. Guesmi et al.

Invated paper - Faraday Discussion xx (2022) xxx. Submitted


58/"Deciphering the electrocatalytic reactivity of glucose anomers at bare gold electrocatalysts: an integrated experimental and theoretical approach "

Y. Hold, H. Guesmi, J-S Filhol, N. Tuleushova, T. Pham, et al.

JACS xx (2022) xxx. Submitted


57/"Coupling Density-Functional Computations with Regression Machine-Learning Models to Predict NMR Parameters of Zeolithes"

R. Gaumard, D. Dragun, J. N. Pedroza-Montero, B. Alonso, H. Guesmi, I. M. Ondik, T. Minéva

Computation 10 (2022), 74.


56/"Two major research fields related to nanostructured materials : Catalysis ans medecine: Part I: the case of nanometer scale metallic particles" 

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

Compte Rendu de la Chimie 25 (2022), 163.


55/ "Unveiling the Pitfalls of Comparing ORR Kinetic Data for Pd-based Electrocatalysts Without the Experimental Conditions of the Current-Potential Curves"

Y. Holad, Q. Wang, H. Guesmi, S. Tingry, D. Cornu, S.D. Minteer

ACS Energy Letters, 7 (2022), 952-957.


54/ "Realistic Modeling of Dynamics at Nanostructured Interfaces Relevant to Heterogeneous Catalysis"

K. Rossi, Tzonka Mineva, Jean-Sebastien Filhol, F. tielens, H. Guesmi

Catalysts, 2022, 12, 52.





53/"Revealing size-dependent structural transition in supported gold nanoparticles at atmospheric pressure "

A. Nassereddine, Q. Wang, D. Loffreda, Ch. Ricolleau, D. Alloyeau and H. Guesmi

Small (2021), 2104571.


52/"Developed nanomaterials with a PdCore-Fe-Pdskin Structure for Efficient Electrocatalytic Performace in Oxygen Reduction and Glycerol Oxidation Reaction in Alkaline Electrolytes "

Y. Holade, H. Guesmi, S. Tingry, D. Cornu

ECS Meeting Abstarcts (2021), 1425.


51/"Gender Parity and Non-Discrinatory Evaluation at CNRS "

E.A. Quadrelli, F. Ozanam, L. Jalowiecki-Duhamel, A. Travert, M. Kahn, P. Nova, J-F. Guillemoles, H. Guesmi

HAL, (2021)


50/"Pd(core)-Fe-Pd(skin) nanoalloy structure with high electrocatalytic performance toward oxygen reduction and glycerol oxidation reactions in alkaline media "

A. Cassani, N. Tuleushova, Q. Wang, H. Guesmi, V. Bonniol, J. Cambedouzou, S. Tingry, M. Bechelany, D. Cornu, Y. Holad.

ACS Applied Energy Materials, 4 (2021) 9944-9960.  


49/"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 "

Q. Wang, B. Zhu, F. Tielens, D. Tichit and H. Guesmi

Applied Surface Science, 548 (2021) 149217.





48/"Revealing the Dynamics of Functional Nanomaterials in Their Formation and Application Media with Liquid and Gas-phase TEM "

D. Alloyeau, A. Khelfa, K. Aliyah, A. Chmielewski, J. Meng, H. Amara, H. Guesmi, et al.

Microscopy and Microanalysis 26-S2 (2020) 196-198.


47/"Selective shortening of gold nanorods: when surface functionalization dictates the reactivity of nanostructures "

A. Khelfa, J. Meng, C. Byun, G. Wang, Ch. Ricolleau, J. Nelayah, H. Amara, H. Guesmi, D. Alloyeau.

Nanoscale, 12-44(2020) 22658-22667.


46/"Combined DRIFTS and DFT Study of CO Adsorption and Segregation Modes in Pt–Sn Nanoalloys "

Q. Wang, D. Tichit, F. Menier, H. Guesmi

Journal of Physical Chemistry C 124, 18 (2020) 9979-9989.


45/"Recent advances in the electrooxidation of biomass-based organic molecules for energy, chemicals and hydrogen production "

Y. Holade, N. Tuleushova, S. Tingry, K. Servat,  T.W. Napporn, H. Guesmi, D. CornuK.B. Kokoh

Catalysis Science & Technology 10 (2020) 3071-3112.




44/"Reshaping dynamics of gold nanoparticles under H2 and O2 at atmospheric pressure: Environmental gas transmission electron microscopy and theoretical modeling"

A. Chmielewski, J. Meng, B. Zhu, yi Gao, H. Guesmi, J. Nelayah, et. al.

ACS Nano 13 (2019) 2024-2033.


43/"Predicting the Activity of Nano-Transition-Metal DeNox Catalysts"

I.-C Oguz, H. Guesmi, D. Bazin and F. Tielens

Journal of Physical Chemistry C 123 (2019) 20314-20318.


42/"Stability of nanostructured Silver-Platinium alloys"

J. Wisniewska, H. Guesmi, M. Ziolek and F. Tielens

Journal of Alloys and compounds 760 (2019) 934-941.


41/ "High Performance of PtCu@TiO2 nanocatalysts twoard methanol oxidation reaction: from synthesis to molecular picture insight."

N. Dimitrova, M. Dhifallah, T. Mivéva, Tz. Boiadjieva-Scherzer, H. Guesmi and J. Georgieva

RCS Advances, 9 (2019), 2073-2080.


40/ "Support Effects Examined by a Comparative Theoretical Study of Au, Cu and CuAu Nanoclusters on Rutile and Anatase Surfaces"

M. Dhifallah, M. Iachella, A. Dhouib, F. Di Renso, D. Loffreda and H. Guesmi

Journal of Physical Chemestry C 123 (2019) 4892-4902.




39/ "Equilibrium Au-Pd(100) Surface Structures Under CO Pressure: Energetic Stabilities and Phase Diagrams"

I.-C Oguz, T. Mineva, J. Creuze and H. Guesmi

Journal of Physical Chemestry C, 122 (2018) 18922-18932.


38/ "Bienvenue dans le monde de l'or nanométrique! Regards croisés des chimistes, physiciens et biologistes"

H. Guesmi et O. Pluchery

Actualité Chimique 425 (2018) 15-32.


37/ "Les nanoparticules d'or pour la catalyse"

H. Guesmi et C. Louis

Actualité Chimique 425 (2018) 17-20.


36/ " The effect of Pd ensemble Structure on the O2 Dissociation and CO Oxidation Mechanisms on Au-Pd(100) Surface Alloys"

I-C Oguz, T. Minéva and H. Guesmi

Journal of Chemical Physics 148 (2018) 024701-10. 




35/ "Magic compositions in Pd-Au nanoalloys ."

B. Zhu, A. Front, H. Guesmi, J. Creuze, B. Legrand, C. Mottet

Computational and Theoretical Chemistry 1107 (2017) 49-56.


34/ "Does the S-H Bond  Always Break after Adsorption of a Alkythiol on Au(111)?"

 H. Guesmi, N.B. Luque, E. Santos and F. Tielens

Chemistry-A European Journal 23 (2017), 1402-1408.





33/ "First-principles study of Au-Cu alloy surface changes induced by gas adsorptions CO, NO or O2."

M. Dhifallah, A. Dhouib, S. Aldulaijan, F. Direnzo and H. Guesmi

Journal of Chemical Physics 145 (2016) 024701-024708.


32/ "Interaction of Hydrogen with Au Modified by Pd and Rh in View of Electrochemical Applications."

M.F. Juarez, G. Soldano, E. Santos, H. Guesmi, F. Tielens and T. Mineva

Computation 4-26 (2016), 1-12.


31/ "Characterisation of Tungsten Monomeric Oxide Species Supported on Hydroxylated Silica; A DFT study."

H. Guesmi, R. Grybos, J. Handzlik, F. Tielens

RSC Advances 6-45 (2016) 39424-39432. 


30/ "CO Adsorption-Induced Surface Segregation and Formation of Pd chains in Au-Pd(100) alloy: DFT-Based Ising Model and Monte Carlo Simulations."

B. Zhu,  J. Creuze, C. Mottet, B. Legrand and H. Guesmi

Journal of Physical Chemistry C 120 (2016) 350-359.


Except for 13 atom cluster, in which molecular behaviour is predominant, no finite-size effects are observed for surface Pd atom substituted in AuPd free nanoclusters above 38 atoms



29/ "Investigation of Finite Size Effect in Chemical Bonding of AuPd nanoalloys."

B. Zhu, I.C. OGUZ, H. Guesmi

Journal of Chemical Physics 143 (2015) 144309-8.


28/ "Surface segregation in AuPd alloys: Ab-initio analysis of driving forces. "

J. Creuze, H. Guesmi, C. Mottet, B. Zhu and B. Legrand

Surface Science 639 (2015) 48-53.


27/ "On the relaionship betwwen the basicity of a surface and its ability to catalyze transesterification in liquid and gas pase: the case of MgO"

D. Cornu, H. Guesmi, G. Laugel, J-M. Krafft and H. Lauron-Pernot

Physical Chemistry Chemical Physics 17 (2015) 14168-14176. 


26/ "Crossover among structural motifs in Pd-Au nanoalloys"

B. Zhu, H. Guesmi, J. Creuze, B. Legrand and C. Mottet

Physical Chemistry Chemical Physics 17 (2015) 28129-28136. 


25/ "Catalytic Propeties of Au electrods modified by an underlayer of Pd."

M.F. Juarez, G. Soldano, H. Guesmi, F. Tielens and E. Santos

Surface Science 631 (20115) 235.


24/ "Density Functional Study of Pd13 magnetic isomers in gas-phase and on (100)-TiO2 Anatase."

O. Gantassi, Ch. Menakbi, N. Derbel, H. Guesmi and T. Minéva

Journal of Physical Chemistry C 119 (2015) 3153-3162.




23/ "How surface hydroxyls enhance MgO reactivity in basic catalysis:The case of methylbutynol conversion."

H. Petitjean, H. Guesmi, H. Lauron-Pernot, G. Costentin, D. Loffreda, Ph. Sautet and F. Delbecq

ACS Catalysis 4 (2014) 4004.


22/ "Characterization of Molybdenum Monomeric Oxide Species Supported on Hydroxylated Silica: A DFT Study."

H. Guesmi, R. Grybos, J. Handzlik, F. Tielens

Physical Chemistry Chemical Physics 16-34 (2014) 18253.


21/ "Density Functional Theory study of CO-inducing segregation in Gold-based alloys"

M. Sansa, A. Dhouib and H. Guesmi

Journal of Chemical Physics 141 (2014) 064709. 



20/ "Influence of natural adsorbates of magnesium oxide on its reactivity in basic catalysis."D. Cornu, H. Petitjean, G. Costentin, H. Guesmi, J-M. Krafft and H. Lauron-Pernot

Physical Chemistry Chemical Physics 15 (2013) 19870.


19/ "Theoretical insights on the effect of reactive gas on the chemical ordering of gold-based alloys." H. Guesmi

Gold Bulletin 46 (2013) 213.


18/"Evidence of Pd segregation and stabilization at edges of AuPd nano-clusters in the presence of CO: a combined DFT and DRIFTS study."B. Zhu, G. Thrimurthu, L. Delannoy, C. Louis, C. Mottet, J. Creuze, B. Legrand and H. Guesmi

Journal of Catalysis 308 (2013) 272.





17/ "DFT study of the M segregation on MAu alloys (M=Ni, Pd, Pt) in presence of adsorbed oxygen O and O2." A. Dhouib and H. Guesmi

Chemical Physics Letters, 521 (2012) 98.


16/ "Chromium Oxide Species Supported on Silica; a Representative Periodic DFT Model." H. Guesmi and F. Tielens

Journal of Physical Chemistry C 116 (2012), 994.


15/ "Lewis acido-basic interactions between CO2 and MgO surface: DFT and DRIFT approaches." D. Cornu, H. Guesmi, Jean-Marc Kraft and H. Lauron-Pernot

Journal of Physical Chemistry C 116 (2012), 6645.


14/ "A combined experimental and theoretical study of the simultaneous occupation of SIa and SI′ sites in fully dehydrated K–LSX." H. Guesmi, P. Massiani, H. Nouali and J. -L. Paillaud

Journal of Microporous and Mesoporous Materials 159 (2012) 87.




13/ "Chemisorbed Atomic Oxygen Inducing Pd segregation in PdAu alloy: Energetic and Electronic DFT analysis." H. Guesmi, C. Louis and L. Delannoy

Chemical Physics Letters 503 (2011) 97.


12/ "Evolution of Nickel coordination to lattice oxygens in LSX, X and Y sodium faujasites: A DFT study." H. Guesmi, D. Costa, D. Berthomieu and P. Massiani,

Journal of Physical Chemistry C 115-13 (2011) 5607.


11/ "A combined EXAFS and DFT study of the Ni2+ environment in dehydrated Ni/NaX." H. Guesmi and P. Massiani

Catalysis Today 177 (2011) 25.


10/ "How does CO capture process on microporous NaY zeolite? A FTIR and DFT combined study." O. Cairon and H. Guesmi

Physical Chemistry Chemical Physics 13 (2011) 11430.





9/ "Kinetic order temperature dependence during N2O decomposition over Fe-ZSM-5: a combined DFT and experimental evidence." H. Guesmi, D. Berthomieu, A. Bryan, B. Coq and L. Kiwi-Minsker

Physical Chemistry Chemical Physics 12 (2010) 2873.


8/ "Reactivity of oxygen species formed upon N2O dissociation over Fe-ZSM-5 zeolite: CO oxidation as a model." H. Guesmi, D. Berthomieu, and L. Kiwi-Minsker

Catalysis Communication 11 (2010) 12.


7/ "N2O decomposition catalysed by (μ-oxo)(μ-hydroxo)diiron complex supported by ZSM-5 zeolite: effect of cluster size on DFT energy profile." H. Guesmi, D. Berthomieu and Kiwi-Minsker

Studies in Surface Science and Catalysis, 174 (2008) 1123.


6/ "DFT study on Nitrous Oxide decomposition by binuclear Fe-center in Fe/ZSM-5 zeolite." H. Guesmi, D. Berthomieu and Kiwi-Minsker

Journal of Physical Chemistry C, 112-51 (2008) 20319.


5/ "Coverage dependence of Sb/Si(111) adsorption/desorption modes: interplay between chemical interactions and site transitions." H. Guesmi, L. Lapena, G. Tréglia and P. Müller

Physical Review B 77-8 (2008) 085402.


4/ "Role of elastic anisotropy on self-organization of stressed domains on (001) surfaces of cubic crystals." B. Croset, H. Guesmi and G. Prévot

Physical Review B76-3 (2007) 73405.


3/ "Ordered growth of nanodots on a pre-structured metallic template: Au/N/Cu(001)." G. Prévot, H. Guesmi and B. Croset,

Surface Science 601 (2007) 2017.


2/ " Sb/Si(111) adsorption: hidden phase transitions behind Langmuir-like isotherms." H. Guesmi, L. Lapena, A. Ranguis, P. Müller and G. Trégli

Physical Review Letters 94-7 (2005) 76101.


1/ "Kinetics study of antimony adsorption on Si(111)." L. Lapena, P. Müller, G. Quentel, H. Guesmi and G. Tréglia

Applied Surface Science 212-213 (2003) 715.


Pôle Chimie Balard Recherche
Institut Charles Gerhardt de Montpellier – CNRS/UMR5253,
Département Physique Chimie Théorie et Modélisation
Campus du CNRS, 1919 route de Mende
34293 Montpellier Cedex 5-FRANCE