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Items: 17

1.

Methane Diffusion in a Flexible Kerogen Matrix.

Obliger A, Valdenaire PL, Ulm FJ, Pellenq RJ, Leyssale JM.

J Phys Chem B. 2019 Jul 5;123(26):5635-5640. doi: 10.1021/acs.jpcb.9b03266. Epub 2019 Jun 19.

PMID:
31244104
2.

Poroelasticity of Methane-Loaded Mature and Immature Kerogen from Molecular Simulations.

Obliger A, Valdenaire PL, Capit N, Ulm FJ, Pellenq RJ, Leyssale JM.

Langmuir. 2018 Nov 13;34(45):13766-13780. doi: 10.1021/acs.langmuir.8b02534. Epub 2018 Oct 31.

PMID:
30351957
3.

From cellulose to kerogen: molecular simulation of a geological process.

Atmani L, Bichara C, Pellenq RJ, Van Damme H, van Duin ACT, Raza Z, Truflandier LA, Obliger A, Kralert PG, Ulm FJ, Leyssale JM.

Chem Sci. 2017 Dec 1;8(12):8325-8335. doi: 10.1039/c7sc03466k. Epub 2017 Oct 10.

4.

Mechanism of strength reduction along the graphenization pathway.

Gamboa A, Farbos B, Aurel P, Vignoles GL, Leyssale JM.

Sci Adv. 2015 Nov 20;1(10):e1501009. doi: 10.1126/sciadv.1501009. eCollection 2015 Nov.

5.

Rippled nanocarbons from periodic arrangements of reordered bivacancies in graphene or nanotubes.

Leyssale JM, Vignoles GL, Villesuzanne A.

J Chem Phys. 2012 Mar 28;136(12):124705. doi: 10.1063/1.3698202.

PMID:
22462886
6.

Methyldichloroborane evidenced as an intermediate in the chemical vapour deposition synthesis of boron carbide.

Reinisch G, Patel S, Chollon G, Leyssale JM, Alotta D, Bertrand N, Vignoles GL.

J Nanosci Nanotechnol. 2011 Sep;11(9):8323-7.

PMID:
22097577
7.

Reaction mechanism for the thermal decomposition of BCl3/CH4/H2 gas mixtures.

Reinisch G, Vignoles GL, Leyssale JM.

J Phys Chem A. 2011 Oct 27;115(42):11579-88. doi: 10.1021/jp2039114. Epub 2011 Oct 3.

PMID:
21913687
8.

Theoretical study of the decomposition of BCl3 induced by a H radical.

Reinisch G, Leyssale JM, Vignoles GL.

J Phys Chem A. 2011 May 12;115(18):4786-97. doi: 10.1021/jp201035g. Epub 2011 Apr 14.

PMID:
21491857
9.

Hindered rotor models with variable kinetic functions for accurate thermodynamic and kinetic predictions.

Reinisch G, Leyssale JM, Vignoles GL.

J Chem Phys. 2010 Oct 21;133(15):154112. doi: 10.1063/1.3504614.

PMID:
20969375
10.

Molecular dynamics of carbon dioxide, methane and their mixtures in a zeolite possessing two independent pore networks as revealed by computer simulations.

Sant M, Leyssale JM, Papadopoulos GK, Theodorou DN.

J Phys Chem B. 2009 Oct 22;113(42):13761-7. doi: 10.1021/jp902829j.

PMID:
19653665
11.

The self-referential method for linear rigid bodies: application to hard and Lennard-Jones dumbbells.

Sweatman MB, Atamas A, Leyssale JM.

J Chem Phys. 2009 Jan 14;130(2):024101. doi: 10.1063/1.3039190.

12.

The self-referential method combined with thermodynamic integration.

Sweatman MB, Atamas AA, Leyssale JM.

J Chem Phys. 2008 Feb 14;128(6):064102. doi: 10.1063/1.2839881.

13.
14.

Sorption thermodynamics of CO2, CH4, and their mixtures in the ITQ-1 zeolite as revealed by molecular simulations.

Leyssale JM, Papadopoulos GK, Theodorou DN.

J Phys Chem B. 2006 Nov 16;110(45):22742-53.

PMID:
17092025
15.

Molecular simulation of the homogeneous crystal nucleation of carbon dioxide.

Leyssale JM, Delhommelle J, Millot C.

J Chem Phys. 2005 May 8;122(18):184518.

PMID:
15918740
16.

Atomistic simulation of the homogeneous nucleation and of the growth of N2 crystallites.

Leyssale JM, Delhommelle J, Millot C.

J Chem Phys. 2005 Mar 8;122(10):104510.

PMID:
15836335
17.

Reorganization and growth of metastable alpha-N2 critical nuclei into stable beta-N2 crystals.

Leyssale JM, Delhommelle J, Millot C.

J Am Chem Soc. 2004 Oct 6;126(39):12286-7.

PMID:
15453760

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