Publications
Articles
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2017 |
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58.Modeling of adsorption of CO2 in the deformed pores of MIL-53(Al)
57.Strain-induced electronic band convergence : effect on the Seebeck coefficient of Mg2Si for thermoelectric applications,
56.Surfactant assisted solvothermal synthesis of copper antimony sulfide nanocrystals : morphology and phase control, |
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2016 |
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55.Heterogeneous melting of methane confined in nano-pores
54.Simulation of liquid-liquid interfaces in porous media
53.Low temperature mechanism of adsorption of methane: Comparison between homogenous and heterogeneous pores |
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2015 |
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52.Polycrystalline Mg2Si Thin Films: A Theoretical Inverstigation of Their Electronic Transport Properties
51.Efficiency assessment of novel materials based flexible thermoelectric devices by a multiscale modeling approach
50.Calculations of thermoelectric properties: Mg2Si under uniaxial [110] strains versus (110)-oriented thin film
49.Thermoelectric Properties of Sn-Containing Mg2Si Nanostructures
48.Inserting Tin or Antimony Atoms into Mg2Si: Effect on the Electronic and Thermoelectric Properties |
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2014 |
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47.Electronic and Transport Properties of Mg2Si Under Isotropic Strains
46.Thermoelectric Properties of Mg2Si Thin Films by Computational Approaches
45.Computational Investigation of the Electronic and Thermoelectric Properties of Strained Bulk Mg2Si
44.DFT calculations of electronic and transport properties of substituted Mn4Si7
43.Substitutional Atom Influence on the Electronic and Transport Properties of Mn4Si7 |
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2013 |
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42.Effect of Biaxial Strain on Electronic and Thermoelectric Properties of Mg2Si
41.Mechanism of adsorption of p-cresol uremic toxin into faujasite zeolites in presence of water and sodium cations - A Monte Carlo study
40.Grand Canonical Monte Carlo modeling of hydrogen adsorption on phosphorous-doped open carbon framework
39.Linear thermal expansion coefficients of higher manganese silicide compounds
38.Investigation of New Routes for the Synthesis of Mn4Si7
37.Phase formation in Mn–Si thin films during rapid thermal annealing
36.Phase transformations in Higher Manganese Silicides |
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2012 |
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35.Computational investigation of the adsorption of carbon dioxide onto zirconium oxide clusters
34.Hypothetical High-Surface-Area Carbons with Exceptional Hydrogen Storage Capacities: Open Carbon Frameworks
33.Low-dimensional materials for thermoelectric applications |
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2011 |
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32.Adsorption of Carbon Dioxide on Mesoporous Zirconia: Microcalorimetric Measurements, Adsorption Isotherm Modeling, and Density Functional Theory Calculations
31.Dielectric, magnetic, and phonon properties of nickel hydroxide
30.Electronic properties of the Mg2Si thermoelectric material investigated by linear-response density-functional theory
29.Electronic properties of Zn1-xCdxSb solid solution investigated by density-functional theory
28.Influence of the modified Becke-Johnson exchange potential on thermoelectric properties: Application to Mg2Si
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2010 |
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27.Adsorption of paracresol in silicalite-1 and pure silica faujasite. A comparison study using molecular simulation
26.Structural investigation of the Zn1-xCdxSb solid solution by density-functional theory approach |
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2009 |
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25.Adsorption into the MFI zeolite of aromatic molecule of biological relevance. Investigations by Monte Carlo simulations
24.Molecular Simulations of Water and Paracresol in MFI Zeolite - A Monte Carlo Study |
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2008 |
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23.A critical appraisal of polymer-clay nanocomposites
22.Adsorption of small uremic toxin molecules on MFI type zeolites from aqueous solution
21.Microscopic mechanism of adsorption in cylindrical nanopores with heterogenous wall structure
20.Modeling of adsorption in pores with strongly heterogeneous walls: parametric lattice-site wall model |
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2007 |
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19.Adsorption in cylindrical pores: Mixed lattice-site/off-site Monte Carlo simulations in pores with heterogeneous wall structure
18.Melting mechanism of monolayers adsorbed in cylindrical pores: An influence of the pore wall roughness |
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2006 |
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17.Adsorption of the uremic toxin p-cresol onto hemodialysis membranes and microporous adsorbent zeolite silicalite
16.Intercalation and in situ polymerization of poly(alkylene oxide) derivatives within M+-montmorillonite (M = Li, Na, K)
15.Recent advances in understanding the structure and reactivity of clays using electronic structure calculations |
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2005 |
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14.Interlayer structure and bonding in nonswelling primary amine intercalated clays
13.Morphology and elastic modulus of novel poly[oligo(ethylene glycol) diacrylate]-montmorillonite nanocomposites |
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2004 |
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12.Simulation of hydrated Li+-, Na+- and K+-montmorillonite/polymer nanocomposites using large-scale molecular dynamics |
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2003 |
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11.Combined experimental and theoretical investigations of clay polymer nanocomposites: intercalation of single bifunctional organic compounds in Na+-montmorillonite and Na+-hectorite clays for the design of new materials
10.Understanding the formation of new clusters of alkali and alkaline earth metals: A new synthetic approach, single-crystal structures, and theoretical calculations |
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2002 |
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9.Oxidation of methanol to formaldehyde catalyzed by V2O5. A density functional theory study |
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2001 |
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8.Absorption and emission spectroscopy of matrix-isolated benzo[g,h,i]perylene: An experimental and theoretical study for astrochemical applications
7.Absorption spectra of several metal complexes revisited by the time-dependent density-functional theory-response theory formalism
6.DFT investigation of metal complexes containing a nitrosyl ligand. 1. Ground state and metastable states
5.DFT investigation of metal complexes containing a nitrosyl ligand. 2. Excited states
4.Photochemistry of the CpNiNO complex. A theoretical study using density functional theory |
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2000 |
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3.Density functional theory calculations of the oxidative dehydrogenation of propane on the (010) surface of V2O5
2.Reply to Comment on "Theoretical study of interstellar hydroxylamine chemistry: protonation and proton transfer mediated by H3+" [Chem. Phys. 253 (2000) 389-390] Chemical Physics |
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1999 |
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1.Theoretical study of interstellar hydroxylamine chemistry: protonation and proton transfer mediated by H3+ |
Book chapters
1. On the Prediction of Thermoelectric Properties of Low-Dimensional Materials by Density-Functional Theory.
in Density Functional Theory: Principles, Applications and Analysis, Nova Science Publishers, Eds.: J. Morin and J.-M. Pelletier
Boulet, Pascal; Record, Marie-Christine
Released in 2013
2. Gaining insight into the structure and dynamics of clay-polymer nanocomposite systems through computer simulation
in Nanocomposites: Ionic Conducting Materials and Structural Spectroscopies, P. Knauth and J. Schoonman (Eds.) Series: Electronic Materials: Science & Technology
Vol. 10, 2008, pp175-204
Boulet, Pascal; Greenwell, H. Christopher; Jarvis, R. M.; Jones, William; Coveney, Peter V.; Stackhouse, Stephen
3. Fukui Functions and Local Softness
in Reviews of Modern Quantum Chemistry, K. D. Sen (ed.)
2002, pp992-1012
Chermette, Henry; Boulet, Pascal; Portmann, Stefan
Proceedings
1. Large-scale Simulation of Poly(propylene oxide)amine/Na+-Montmorillonite and Poly(propylene oxide)ammonium/ Na+-Montmorillonite Using a Molecular Dynamics Approach
in Studies in surface science and catalysis, F. Rodriguez-Reinoso, N. Seaton, J. Rouquerol and P. Lewellyn (eds.)
vol. 160, 2007, pp. 311-318
Boulet, Pascal; Greenwell, H. Christopher; Chen, Bi Qiong; Bowden, Allen A.; Beurroies, Isabelle; Salles, Fabrice; Coveney, Peter V.; Evans,Julian R. G.; Whiting, Andrew