Recherche - Archive ouverte HAL Accéder directement au contenu

Filtrer vos résultats

83 résultats

Oxidation of methanol to formaldehyde catalyzed by V2O5. A density functional theory study

P. Boulet , A. Baiker , H. Chermette , F. Gilardoni , J.C. Volta , et al.
Journal of Physical Chemistry B, 2002, 106, pp.9659-9667
Article dans une revue hal-00007184v1

DFT calculations of electronic and transport properties of substituted Mn4Si7

A. Allam , P. Boulet , M.-C. Record
Journal of Alloys and Compounds, 2014, 584, pp.279 - 288. ⟨10.1016/j.jallcom.2013.09.069⟩
Article dans une revue hal-01756353v1

On the Prediction of Thermoelectric Properties of Low-Dimensional Materials by Density Functional Theory

P. Boulet , Marie-Christine Record
Eds.: Joseph Morin and Jean Marie Pelletier, Nova Science Publishers Density Functional Theory: Principles, Applications and Analysis, , 2013
Chapitre d'ouvrage hal-01757699v1
Image document

First-Principle Investigations on the Electronic and Transport Properties of PbBi2Te2X2 (X = S/Se/Te) Monolayers

Weiliang Ma , Jing Tian , Pascal Boulet , Marie-Christine Record
Nanomaterials, 2021, 11 (11), pp.2979. ⟨10.3390/nano11112979⟩
Article dans une revue hal-03520466v1
Image document

Skutterudites for Thermoelectric Applications: Properties, Synthesis and Modelling

R Carlini , C F Fanciulli , P. Boulet , M C Record , V V Romaka , et al.
Cristina Artini. Alloys and Intermetallic Compounds: From Modeling to Engineering, CRC press Taylor&Francis, 2017, 9781498741439
Chapitre d'ouvrage hal-01483329v1
Image document

First-principles calculations on CuInSe 2 /AlP heterostructures

Pingping Jiang , Marie-Christine Record , P. Boulet
Journal of Materials Chemistry C, 2020, 8 (14), pp.4732-4742. ⟨10.1039/d0tc00131g⟩
Article dans une revue hal-03110887v1
Image document

Structure-Property Relationships of 2D Ga/In Chalcogenides

Pingping Jiang , Marie-Christine Record , P. Boulet
Nanomaterials, 2020, 10 (11), pp.2188. ⟨10.3390/nano10112188⟩
Article dans une revue hal-03230034v1

Computational Investigation of the Electronic and Thermoelectric Properties of Strained Bulk Mg2Si

Hilal Balout , P. Boulet , Marie-Christine Record
Journal of Electronic Materials, 2014, 43 (10), pp.3801 - 3807. ⟨10.1007/s11664-014-3166-6⟩
Article dans une revue hal-01756350v1

Adsorption of small uremic toxin molecules on MFI type zeolites from aqueous solution

David Bergé-Lefranc , H. Pizzala , Jean-Louis Paillaud , Oliver Schäf , Christelle Vagner , et al.
Adsorption - Journal of the International Adsorption Society, 2008, 14 (2-3), pp.377-387
Article dans une revue hal-00298333v1
Image document

Thermoelectric Properties of Sb-S System Compounds from DFT Calculations

Hailong Yang , P. Boulet , Marie-Christine Record
Materials, 2020, 13 (21), pp.4707. ⟨10.3390/ma13214707⟩
Article dans une revue hal-03229981v1

Polycrystalline Mg2Si thin films: A theoretical investigation of their electronic transport properties

H. Balout , P. Boulet , M.-C. Record
Journal of Solid State Chemistry, 2015, 225, pp.174 - 180. ⟨10.1016/j.jssc.2014.12.014⟩
Article dans une revue hal-01416752v1

Absorption and emission spectroscopy of matrix-isolated benzo[g,h,i]perylene: an experimental and theoretical study for astrochemical applications

X. Chillier , P. Boulet , H. Chermette , F. Salama , J. Weber
Journal of Chemical Physics, 2001, 115, pp.1769-1776
Article dans une revue hal-00007129v1

Adsorption from aqueous solution of small uremic toxin molecules on MFI type zeolites

David Bergé-Lefranc , Christelle Vagner , Oliver Schäf , H. Pizzala , Jean-Louis Paillaud , et al.
9th International Conference on Fundamentals of Adsorption, May 2007, Giardini Naxos, Italy
Communication dans un congrès hal-00161378v1

Adsorption in cylindrical pores: Mixed lattice-site/off-site Monte Carlo simulations in pores with heterogeneous wall structure

B. Kuchta , Lucyna Firlej , P. Boulet , M. Marzec
Applied Surface Science, 2007, 253 (13), pp.5596-5600
Article dans une revue hal-00548889v1
Image document

Intercalation of p-Aminopyridine and p-Ethylenediamine Molecules into Orthorhombic In1.2Ga0.8S3 Single Crystals

Aysel B Rahimli , Imamaddin R Amiraslanov , Zakir A Jahangirli , Naila H Aliyeva , Pascal Boulet , et al.
Materials, 2023, 16 (6), pp.2368. ⟨10.3390/ma16062368⟩
Article dans une revue hal-04046415v1
Image document

Theoretical Investigations of the BaRh2Ge4X6 (X = S, Se, Te) Compounds

P. Boulet , Marie-Christine Record
Energies, 2020, 13 (23), pp.6434. ⟨10.3390/en13236434⟩
Article dans une revue hal-03563167v1

Structural investigation of the Zn1−xCdxSb solid solution by density-functional theory approach

Pascal Boulet , Marie-Christine Record
Solid State Sciences, 2010, 12 (1), pp.26 - 32. ⟨10.1016/j.solidstatesciences.2009.09.018⟩
Article dans une revue istex hal-01756351v1
Image document

Lychee-like TiO2@Fe2O3 Core-Shell Nanostructures with Improved Lithium Storage Properties as Anode Materials for Lithium-Ion Batteries

Yuan Chen , Feihong Liu , Yufei Zhao , Mengdie Ding , Juan Wang , et al.
Materials, 2023, 16 (5), pp.1945. ⟨10.3390/ma16051945⟩
Article dans une revue hal-04046591v1

Thermoelectric Properties of Sn-Containing Mg 2 Si Nanostructures

Hilal Balout , Pascal Boulet , Marie-Christine Record
Journal of Physical Chemistry C, 2015, 119 (31), pp.17515 - 17521. ⟨10.1021/acs.jpcc.5b03351⟩
Article dans une revue hal-01483322v1

Zéolithes – adsorbants microporeux: une solution alternative pour des reins artificiels

David Bergé-Lefranc , O. Schäf , H. Pizzala , Jean-Louis Paillaud , P. Brunet , et al.
4ème Journée Biologistes, Chimistes et Physiciens, Dec 2007, Marseille, France
Communication dans un congrès hal-00335387v1

Adsorption of small uremic toxin molecules onto zeolites: A first step towards an alternative kidney.

David Bergé-Lefranc , C. Vagner , O. Schäf , P. Boulet , H. Pizzala , et al.
15th International Zeolite Conference, Aug 2007, Bejing, China. pp.1015-1020
Communication dans un congrès hal-00265935v1

Melting mechanism of monolayers adsorbed in cylindrical pores: An influence of the pore wall roughness

B. Kuchta , Lucyna Firlej , R. Denoyel , P. Boulet , Stéphane Rols , et al.
Applied Surface Science, 2007, 253, pp.5601-5605
Article dans une revue hal-00548893v1

Phase formation in Mn–Si thin films during rapid thermal annealing

A. Allam , Pascal Boulet , M.-C. Record
Intermetallics, 2013, 37, pp.69 - 75. ⟨10.1016/j.intermet.2013.01.003⟩
Article dans une revue istex hal-01756358v1

The reassessment of the Al-Cu and Cu-Zn systems with respect to the γ–brass phase

A. Kroupa , J. Vrestal , P. Boulet , A. Dinsdale , A. Watson , et al.
Article dans une revue hal-01756429v1
Image document

Structure–Property Relationships in Transition Metal Dichalcogenide Bilayers under Biaxial Strains

Pingping Jiang , Pascal Boulet , Marie-Christine Record
Nanomaterials, 2021, 11 (10), pp.2639. ⟨10.3390/nano11102639⟩
Article dans une revue hal-03520474v1
Image document

Modeling of adsorption of CO2 in the deformed pores of MIL-53(Al)

Ege Dundar , Nicolas Chanut , Filip Formalik , P. Boulet , Philip Llewellyn , et al.
Journal of Molecular Modeling, 2017, 23 (4), ⟨10.1007/s00894-017-3281-4⟩
Article dans une revue hal-01741436v1
Image document

Electron Density and Optoelectronic Properties of Copper Antimony Sulphur Ternary Compounds for Photovoltaic Applications

Mohamed Khairy , Pingping Jiang , Pascal Boulet , Marie-Christine Record
Journal of Electronic Materials, 2022, 51 (7), pp.3903-3918. ⟨10.1007/s11664-022-09650-3⟩
Article dans une revue hal-03983411v1
Image document

Influencing factors of atomic order in the binary sigma phase

Wei Liu , Xiao-Gang Lu , P. Boulet , Marie-Christine Record
Intermetallics, 2018, 93, pp.6 - 19. ⟨10.1016/j.intermet.2017.11.006⟩
Article dans une revue hal-01741440v1
Image document

Atomic bonding and electronic stability of the binary sigma phase

Wei Liu , Xiao-Gang Lu , Qing-Miao Hu , Hao Wang , Yi Liu , et al.
Journal of Alloys and Compounds, 2019, 811, pp.152053. ⟨10.1016/j.jallcom.2019.152053⟩
Article dans une revue hal-02275609v1

Numerical simulation of a water spray—Radiation attenuation related to spray dynamics

A. Collin , P. Boulet , G. Parent , David Lacroix
International Journal of Thermal Sciences, 2007, 46 (9), pp.856-868. ⟨10.1016/j.ijthermalsci.2006.11.005⟩
Article dans une revue istex hal-02461560v1