Publications

1990-1999, 2000-2001, 2002-2003, 2004-2007, 2008-

An asterisk (*) after a reference implies that I have reprints left to give away. Just send me an email :David.Brown "at" univ-smb.fr

D. Brown, "Constant pressure molecular dynamics for polyatomics", CCP5 Newsletter, 4, 32-34, (1982).
D. Brown & J. H. R. Clarke, "The rheological properties of model liquid n-hexane determined by non-equilibrium molecular dynamics", Chem. Phys. Letts., 98, 579-583, (1983).
D. Brown & J. H. R. Clarke, "A comparison of constant energy, constant temperature and constant pressure ensembles in molecular dynamics simulations of atomic liquids", Molec. Phys, 51(5), 1243-1252, (1984); ibid Erratum, Mol. Phys., 83(4), 867, (1994). *
D. Brown & J. H. R. Clarke, "Algorithms for constant temperature and/or constant pressure molecular dynamics in the simulation of atomic liquids", CCP5 Newsletter, 11, 11-18, (1984).
D. Brown, "Homogeneous shear non-equilibrium molecular dynamics at constant applied stress", CCP5 Newsletter, 16, 70-81, (1985).
D. Brown, "The application of isokinetic Sllod to molecular systems employing quaternion algorithms", CCP5 Newsletter, 18, 30-39, (1985).
D. Brown, The Computer Simulation of Molecular Liquids, Ph. D. thesis, Chemistry Dept., University of Manchester Institute of Science & Technology, 1985.
D. Brown & J. H. R. Clarke, "Molecular dynamics computer simulation of a polymer fiber microstructure", J. Chem. Phys., 84(5), 2858-2865, (1986).
J. H. R. Clarke & D. Brown, "Molecular dynamics computer simulation of chain molecule liquids : I. The coupling of torsional motions to translational diffusion", Molec. Phys., 58(4), 815-825, (1986).
D. Brown & J. H. R. Clarke, "Constant stress non-equilibrium molecular dynamics: Shearing of the soft-sphere crystal and fluid", Phys. Rev. A., 34, 2093-2099, (1986).
J. H. R. Clarke & D. Brown, "The rheological properties of liquids composed of flexible chain molecules: A molecular dynamics computer simulation study", J. Chem. Phys., 86(3), 1542-1547, (1987).
D. Brown & J. H. R. Clarke, "A computer simulation study of the effect of molecular mass distribution on mass and momentum transport in molecular liquids", J. Chem. Phys., 86(11), 6446-6453, (1987).
D. Brown, "Vectorising your MD program for the Cyber 205 the Brode and Ahlrichs way", CCP5 Newsletter, 24, 39-46, (1987).
D. Brown & J. H. R. Clarke, "Molecular dynamics simulation of a model reverse micelle", J. Phys. Chem., 92(10), 2881, (1988). *
J. H. R. Clarke & D. Brown, "Molecular dynamics modelling of polymer materials", Molecular Simulation, 3(1-3), 27-47, (1989); ibid Errata, Molecular Simulation, 4(4), 251, (1989); ibid Erratum, Molecular Simulation, 4(6), 413, (1990).
J. H. R. Clarke & D. Brown, "Molecular dynamics simulation of amorphous polymers", Polymer Preprints, 30, 27, (1989).
D. Brown, F. Müller-Plathe & J. H. R. Clarke, "Benchmark timings of an MD code on a variety of computers", CCP5 Newsletter, 31, (1989).
D. Brown & J. H. R. Clarke, "A direct method of studying the reaction rates by equilibrium molecular dynamics: Application to the kinetics of isomerization in liquid n-butane", J. Chem. Phys., 92(5), 3062-3073, (1990). *
D. Brown & J. H. R. Clarke, "On the determination of rate constants from equilibrium molecular dynamics simulations", J. Chem. Phys., 93(6), 4117-4122, (1990); ibid Erratum, J. Chem. Phys., 94(6), 4684, (1990).
D. Brown, M. Bishop & J. H. R. Clarke, "Exploring polymer configurations on a microcomputer", Education in Chemistry, 28, 24-25, (1991). *
D. Brown & J. H. R. Clarke, "A loose coupling constant pressure molecular dynamics algorithm for use in the modelling of polymer materials", Comp. Phys. Comm., 62(2-3), 360-369, (1991). *
F. Müller-Plathe & D. Brown, "Multi-colour algorithms in molecular simulations: vectorisation and parallelisation of internal forces and constraints", Comp. Phys. Comm., 64(1), 7-14, (1991). *
D. Brown & J. H. R. Clarke, "Molecular dynamics simulation of an amorphous polymer under tension I. Phenomenology", Macromolecules, 24(8), 2075-2082, (1991). *
S. Y. Liem, D. Brown & J. H. R. Clarke, "Molecular dynamics simulations on distributed memory machines", Comp. Phys. Comm., 67(2), 261-267, (1991).
S. Y. Liem, D. Brown & J. H. R. Clarke, "Investigation of the homogeneous shear non-equilibrium molecular dynamics method", Phys. Rev. A., 45(6), 3706-3713, (1992). *
J. I. McKechnie, D. Brown & J. H. R. Clarke, "Methods of generating amorphous polymer samples for use in molecular dynamics simulations", Macromolecules, 25(5), 1562-1567, (1992). *
D. Brown, "Comment on the paper of Widmalm and Pastor", Proceedings of Faraday Symposium 27, J. Chem. Soc. Farad. Trans., 88(13), 1783, (1992).
J. I. McKechnie, R. N. Haward, D. Brown & J. H. R. Clarke, "Effects of chain configurational properties on the stress-strain behavior of glassy linear polymers", Macromolecules, 26(1), 198-202, (1993). *
D. Brown, J. H. R. Clarke, M. Okuda & T. Yamazaki, "A domain decomposition parallelization strategy for molecular dynamics simulations on distributed memory machines", Comp. Phys. Comm., 74(1), 67-80, (1993).
K. P. Travis, D. Brown & J. H. R. Clarke, "A direct method of determining the coupling between internal molecular motions and transport properties: Application to liquid n-butane", J. Chem. Phys., 98(2), 1524-1530, (1993). *
D. Brown, J. H. R. Clarke, M. Okuda & T. Yamazaki, "A molecular dynamics study of chain configurations in n-alkane-like liquids", J. Chem. Phys., 100(2), 1684-1692, (1994). *
D. Brown, J. H. R. Clarke, M. Okuda & T. Yamazaki, "The preparation of polymer melt samples for computer simulation studies", J. Chem. Phys., 100(8), 6011-6018, (1994). *
M. P. Allen, D. Brown & A. Masters, Comment on "Use of the McQuarrie equation for the computation of shear viscosity via equilibrium molecular dynamics", Phys. Rev. E, 49, 2488-2492, (1994).
J. H. R. Clarke & D. Brown, Molecular dynamics modelling of amorphous polymers, in Computer simulation of polymers, E. A. Colbourn, Ed., London, Longman, 1994, pp. 46-90.
D. Brown, J. H. R. Clarke, M. Okuda & T. Yamazaki, "A domain decomposition parallel processing algorithm for polymer systems", Comp. Phys. Comm., 83(1), 1-13, (1994) *; ibid Erratum, Comp. Phys. Comm., 86(3), 312, (1995).*
S. Neyertz, D. Brown & J. O. Thomas, "Molecular dynamics simulation of crystalline poly-(ethylene oxide)", J. Chem. Phys., 101(11), 10064-10073, (1994).*
S. Neyertz, D. Brown & J. O. Thomas, "Molecular dynamics simulation of the crystalline phase of poly(ethylene oxide)-sodium iodide, PEO₃NaI", Electrochimica Acta, 40(13-14), 2063-2069, (1995).*
K. P. Travis, D. Brown & J. H. R. Clarke, "A molecular dynamics study of the coupling of torsional motions to self-diffusion in liquid n-hexane", J. Chem. Phys., 102(5), 2174-2180, (1995).*
D. Brown & S. Neyertz, "A general pressure tensor calculation for molecular dynamics simulations", Mol. Phys., 84(3), 577-595, (1995).*
S. Neyertz & D. Brown, "A computer simulation study of the chain configurations in poly(ethylene oxide)-homolog melts", J. Chem. Phys., 102(24), 9725-9735, (1995)*; ibid Erratum, J. Chem. Phys., 104(24), 10063 (1996).
S. Neyertz, D. Brown & J. O. Thomas, "Molecular dynamics simulations of the amorphous polymer electrolyte PEO_xNaI", Computational Polymer Science, 5, 107-120 (1995).*
D. Brown, "On the calculation of the contribution to the pressure of angle-dependent potentials", Molecular Simulation, 15(5), 323-326 (1995).*
D. Brown, J. H. R. Clarke, M. Okuda & T. Yamazaki, "A large scale molecular dynamics study of chain configurations in the n=100 alkane liquid", J. Chem. Phys., 104(5), 2078-2082 (1996).*
S. Neyertz & D. Brown, "Local structure and mobility of ions in polymer electrolytes; a molecular dynamics simulation study of the amorphous PEO_xNaI system", J. Chem. Phys., 104(10), 3797-3809 (1996).*
S. Neyertz, D. Brown & J. H. R. Clarke, "The local energy approximation and the predictability of chain configurations in polymer melts", J. Chem. Phys., 105(5), 2076-2088 (1996).
D. Brown, "The force of constraint in predictor-corrector algorithms for SHAKE constraint dynamics", Molecular Simulation, 18(6), 339-406 (1997).*
D. Brown, H. Minoux & B. Maigret, "A domain decomposition parallel processing algorithm for molecular dynamics simulations of systems of arbitrary connectivity", Comp. Phys. Comm., 103, 170-186 (1997).

S. Neyertz & D. Brown, "Phase separation upon heating in model PEO_xNaI polymer electrolytes", Electrochimica Acta, 43, 1343-1347 (1998).*

D. Brown, "A Summary of Research Activities", Habilitation à Diriger les Recherches, Université de Henri Poincaré Nancy I, February 1998 (available as a PDF file here).
A. Cartier, D. Brown, B. Maigret, S. Boschi-Muller, S. Rahuel-Clermont and G. Branlant, "Modelling the active site of Glyceraldehyde-3 Phosphate Dehydrogenase with the LSCF formalism", Theoretical Chemistry Accounts,101(1-3), 241-245 (1999).
D. Brown & B. Maigret, "Large Scale Molecular Dynamics Simulations using the Domain Decomposition Approach", Speedup, Proceedings of the 24th SPEEDUP Workshop, Berne 24-25th Sept. 1998, 12(2), 33-41 (Oct. 1999). (available as a PDF file here).
H. Minoux, C. Chipot, D. Brown & B. Maigret, "Structural analysis of the KGD sequence loop of barbourin, an α_IIbβ₃-specific disintegrin", Journal of Computer-Aided Molecular Design, 14, 317-327 (2000).
S. Neyertz, D. Brown, D. Colombini, N. D. Albérola & G. Merle, "The Volume Dependence of Molecular Flexibility in Poly(ethylene oxide) under Negative Pressure", Macromolecules, 33, 1361-1369 (2000).
S. Neyertz, A. Pizzi, A. Merlin, B. Maigret, D. Brown & X. Deglise, "A new all-atom force field for crystalline cellulose I", J. Applied Polymer Science, 78 (11), 1939-1946 (2000).
E. S. Henriques, W. B. Floriano, N. Reuter, A. Melo, D. Brown, J. A. N. F. Gomes, B. Maigret, M. A. C. Nascimento & M. J. Ramos, "The search for a new model of ß-Factor XIIa", J. of Computer-Aided Molecular Design, 15, 309-322, (2001). *
S. Neyertz & D. Brown, "Preparation of bulk melt chain configurations of polycyclic polymers", J. Chem. Phys., 115(2), 708-717, (2001).
Y. Pan, D. Brown & G. Chapuis, "Molecular dynamics simulation of incommensurate structure", Ferroelectrics 250, 107-110, (2001).
D. Brown, S. Marceau, P. Mélé & N. D. Albérola, "A molecular dynamics study of a model nanoparticle embedded in a polymer matrix", Proceedings of Silica 2001, Mulhouse, France, Sept. 3-5, 2001, (available here as a PDF file).
A. M. Siqueira, N. F. Martins, M. E. De Lima, C. R. Diniz, A. Cartier, D.Brown & B. Maigret, "A proposed 3D structure for crotamine based on homology building, molecular simulations and circular dichroism", J. Molecular Graphics and Modelling, 20(5), 389-398 (2002).
S. Neyertz, D. Brown, A. Douanne, C. Bas & N. D. Albérola, "The molecular structure and dynamics of short oligomers of PMDA-ODA polyimides in the absence and presence of water", J. Phys. Chem. B, 106, 4617-4631 (2002).
Y. Pan, D.Brown & G. Chapuis, "Mechanism of the incommensurate phase in hexamethylene-tetramine suberate: A molecular-dynamics study", Phys. Rev. B, 65(18), 184205 (2002).
L. Vouyovitch, D. Brown, S. Neyertz & B. Gallot, "Prediction of the crystalline structure of a novel polythiophene using molecular dynamics simulations", Soft Materials, 1(1), 93-113 (2002).
P. Mélé, S. Marceau, D. Brown, Y. De Puydt & N.D. Albérola, "Reinforcement effects in fractal-structure-filled rubber", Polymer, 43, 5577-5586 (2002).
Y. Pan, G. Chapuis & D. Brown, "Molecular dynamics simulations of modulated crystalline structure", EPFL Supercomputing Review, 13, 16-22 (2002).
E. Pinel, D. Brown, C. Bas, R. Mercier, N.D. Albérola & S. Neyertz, "Chemical influence of the dianhydride and the diamine structure on a series of copolyimides studied by molecular dynamics simulations", Macromolecules, 35, 10198-10209 (2002).

Y. Pan, D. Brown, & G. Chapuis, "Molecular Dynamics Study of Commensurate-Incommensurate Phases in Hexamethylenetetramine Suberate", Mat. Res. Soc. Proc., 731, W8.8.1-6, (2002).

Y. Pan, D.Brown & G. Chapuis, "Molecular dynamics simulation of hexamine and suberic acid", Molecular Simulation, 29(8), 509-518, (2003).

D. Brown, S. Marceau, P. Mélé & N. D. Albérola, "A molecular dynamics study of a model nanoparticle embedded in a polymer matrix", Macromolecules, 36(4), 1395-1406, (2003).
P.Mélé, C. da Silva, S. Marceau, D.Brown, Y. de Puydt & N. D. Albérola, "Analysis of the viscoelastic behaviour of silica filled rubber: Prediction of the interphase properties", Macromol. Symp. 194, 185-190 (2003).
E. Pinel, D. Brown, C. Bas, R. Mercier, J. Sanchez & S.Neyertz, "Structure and dynamics of a series of copolyimides studied by molecular dynamics simulations - Application to gas permeation", Polyimides & high performance polymers, STEPI 6, Eds. M.J.M. Abadie & B. Sillon, 2003, LEMP/MAO, p 107-116.

Y. Pan, H. Birkedal, P. Pattison, D. Brown & G. Chapuis, "Molecular Dynamics Study of Tryptophylglycine: A Dipeptide Nanotube with Confined Water", J. Phys. Chem. B; 108(20), 6458-6466 (2004).

S. Queyroy, F. Müller-Plathe & D. Brown, "Molecular Dynamics Simulations of Cellulose Oligomers: Conformational Analysis", Macromolecular Theory & Simulations, 13, 427-440 (2004).

D. Barbier, D. Brown, A.-C. Grillet & S. Neyertz, "Interface between end-functionalized PEO oligomers and a silica nanoparticle studied by molecular dynamics simulations", Macromolecules, 37(12), 4695-4710 (2004).

S. Queyroy, S. Neyertz, D. Brown & F. Müller-Plathe, "Preparing relaxed systems of amorphous polymers by multi-scale simulation: Application to cellulose", Macromolecules, 37(19), 7338-7350 (2004).

S. Neyertz & D. Brown "Influence of System Size in Molecular Dynamics Simulations of Gas Permeation in Glassy Polymers", Macromolecules, 37(26), 10109-10122 (2004).

Y. Pan, D. Brown, F. J. Zuniga & G. Chapuis, "A Molecular Dynamics Study of an Incommensurate Modulation Compound: 4, 4'-Dichlorobiphenyl Sulphone", Ferroelectrics, 305, 53-56, (2004).

P. Mélé, S. Marceau, D. Brown & N. D. Albérola, "Consequences of the aggregation and the percolation of fillers on the viscoelastic behaviour of nanocomposites", Comptes Rendus Mecanique, 333(2), 155-161 (2005).

S. Neyertz, A. Douanne & D. Brown, " Effect of interfacial structure on permeation properties of glassy polymers", Macromolecules, 38(24), 10286-10298 (2005).

S. Neyertz, A.Douanne & D. Brown, "A molecular dynamics simulation study of surface effects on gas permeation in free-standing polyimide membranes", J. Membrane Sci., 280 (1-2), 517-529 (2006).

D. Brown, V. Marcadon, P. Mélé, N.D. Albérola, "Effect of Filler Particle Size on the Properties of Model Nanocomposites", Macromolecules, 41(4), 1499-1511 (2008).

S. Neyertz & D. Brown, "Molecular Dynamics Simulations of Oxygen Transport through a Fully-Atomistic Polyimide Membrane", Macromolecules, 41(7), 2711-2721, (2008).

G.Marque, S. Neyertz, J. Verdu, V. Prunier & D. Brown, "Molecular Dynamics Simulation Study of Water in Amorphous Kapton", Macromolecules, 41(9), 3349-3362, (2008).
S. Pandiyan, D. Brown, N. F. A. van der Vegt & S. Neyertz, "Atomistic models of three fluorinated polyimides in the amorphous state", J. Polymer Sci. Part B: Polymer Physics, 47(12), 1166-1180, (2009).
S. Neyertz & D. Brown, "Oxygen Sorption in Glassy Polymers Studied at the Molecular Level", Macromolecules , 42(21), 8521–8533, (2009).

S. Pandiyan, D.Brown, S. Neyertz, & N. F. A. van der Vegt, "Carbon Dioxide Solubility in Three Fluorinated Polyimides Studied by Molecular Dynamics Simulations", Macromolecules, 43(5), 2605-2621, (2010).

S. Neyertz, D. Brown, S. Pandiyan & N. F. A. van der Vegt, "Carbon Dioxide Diffusion and Plasticization in Fluorinated Polyimides", Macromolecules, 43(18), 7813-7827, (2010).

G. Marque, J. Verdu, V. Prunier & D. Brown, "A molecular dynamics simulation study of three polysulfones in dry and hydrated states", J. Polymer Sci. Part B: Polymer Physics, 48(22), 2312-2336, (2010).

S.Neyertz & D. Brown, "A Trajectory-Extending Kinetic Monte Carlo (TEKMC) method for estimating penetrant diffusion coefficients in molecular dynamics simulations of glassy polymers", Macromolecules, 43(21), 9210-9214, (2010).

S. Neyertz, D. Brown, S. Khanniche & D. Mathieu, "Modélisation moléculaire de capteurs chimiques", Chocs Focus, 2, 18-19, (2011).

S. Neyertz, P. Brachet, D. Brown & F. Männle, "The structure of amino-functionalized polyhedral oligomeric silsesquioxanes (POSS) studied by molecular dynamics simulations", Computational Materials Science, 62, 258-265, (2012).

S. Neyertz, D. Mathieu, S. Khanniche & D. Brown, "An Empirically Optimized Classical Force-Field for Molecular Simulations of 2,4,6-Trinitrotoluene (TNT) and 2,4-Dinitrotoluene (DNT)", J. Phys. Chem. A, 116(32), 8374−8381, (2012).

S. Neyertz, P. Gopalan, P. Brachet, A. Kristiansen, F. Männle & D. Brown, "Oxygen transport in amino-functionalized polyhedral oligomeric silsesquioxanes (POSS)", Soft Materials, 12(1), 113-123, (2014).

S. Neyertz & D. Brown, "Molecular Dynamics Study of Carbon Dioxide Sorption and Plasticization at the Interface of a Glassy Polymer Membrane", Macromolecules, 46(6), 2433-2449, (2013).

V. Marcadon, D. Brown, E. Hervé, P. Mélé, N. D. Albérola & A. Zaoui, "Confrontation between Molecular Dynamics and micromechanical approaches to investigate particle size effects on the mechanical behaviour of polymer nanocomposites", Computational Materials Science, 79, 495-505, (2013).

S. Neyertz & D. Brown, "The Effect of Structural Isomerism on Carbon Dioxide Sorption and Plasticization at the Interface of a Glassy Polymer Membrane", Journal of Membrane Science, 460, 213-228, (2014).

I. Tanis, D. Brown, S. J. Neyertz, R. Heck & R. Mercier, "A comparison of homopolymer and block copolymer structure in 6FDA-based polyimides", Physical Chemistry Chemical Physics 16(42), 23044-23055, (2014).

S. Neyertz, D. Brown, M. Pilz, N. Rival, B. Arstad, F. Männle & C. Simon, "The Stability of Amino-functionalized Polyhedral Oligomeric Silsesquioxanes (POSS) in Water", Journal of Physical Chemistry Part B, 119(21), 6433-6447, (2015).

S. Neyertz, D. Brown, M. J. T. Raaijmakers & N. E. Benes, "A Molecular Characterization of Hyper-Cross-Linked Hybrid PolyPOSS-imide Networks", Computational Materials Science, 117, 338-353, (2016).

S. Neyertz & D. Brown, "Nanosecond-time-scale reversibility of dilation induced by carbon dioxide sorption in glassy polymer membranes", Journal of Membrane Science, 520, 385-399 (2016).

S. Neyertz, D. Brown, M. J. T. Raaijmakers & N. E. Benes, "The Influence of the Dianhydride Precursor in Hyper-Cross-Linked Hybrid PolyPOSS-imide Networks", Physical Chemistry Chemical Physics, 18, 28688-28703, (2016) .

I. Tanis, D. Brown, S. Neyertz, R. Heck, R. Mercier, M. Vaidya & J.-P. Ballaguet, "A comparison of pure and mixed-gas permeation of nitrogen and methane in 6FDA-based polyimides as studied by molecular dynamics simulations", Computational Materials Science, 141, 243-253, (2018) .

S. Neyertz & D. Brown, "Air sorption and separation by polymer films at the molecular level", Macromolecules, 51(18), 7077-7092, (2018) .

D. Brown, S. Neyertz, M. J. T. Raaijmakers & N. E. Benes, "Sorption and permeation of gases in hyper-cross-linked hybrid poly(POSS-imide) networks: An in silico study", Journal of Membrane Science, 577, 113-128, (2019). Click here for video of a carbon dioxide molecule diffusing in a 6FDA-poly(POSS-imide).

S. Neyertz & D. Brown, "An optimized fully-atomistic procedure to generate glassy polymer films for molecular dynamics simulations", Computational Materials Science, 174, March 2020, 109499, (2020).

S. Neyertz & D. Brown, "Single- and Mixed-Gas Sorption in Large-Scale Molecular Models of Glassy Bulk Polymers. Competitive Sorption of a Binary CH₄/N₂ and a Ternary CH₄/N₂/CO₂ Mixture in a Polyimide Membrane", Journal of Membrane Science, 614, 118478, (2020).

D. Brown, The gmq User Manual Version 6, March 2021.

S. Neyertz, S. Salimi, F. Radmanesh, N. E. Benes & D. Brown, "High-temperature molecular screening of hybrid polyOAPS-imide networks based on octa(aminophenyl)silsesquioxane for increased thermomechanical resistance", Physical Chemistry Chemical Physics, 23, 11438-11454, (2021).

S. Neyertz, D. Brown, S. Salimi, F. Radmanesh & N. E. Benes, "Molecular characterization of polyOAPS-imide isomer hyper-cross-linked membranes: free-volume morphologies and sorption isotherms for CH₄ and CO₂", Journal of Membrane Science, 636, 119531, (2021).

S. Neyertz, D. Brown, S. Salimi, F. Radmanesh & N. E. Benes, "Molecular characterization of membrane gas separation under very high temperatures and pressure: single- and mixed-gas CO₂/CH₄ and CO₂/N₂ permselectivities in hybrid networks", Membranes, 12(5), 526, (2022).

S. Salimi, F. Radmanesh, N. E. Benes, M. Pilz, D. Brown & S. Neyertz, "Identifying the meta, para and ortho isomers in octa(aminophenyl)silsesquioxane (OAPS) from joint experimental characterizations and theoretical predictions of the IR and NMR spectra", Journal of Molecular Structure, 1266, 133510, (2022).

I. Tanis, D. Brown, S. Neyertz, M. Vaidya, J.-P. Ballaguet, S. Duval & A. Bahamdan, "Single-gas and mixed-gas permeation of N₂/CH₄ in thermally-rearranged TR-PBO membranes and their 6FDA-bisAPAF polyimide precursor studied by molecular dynamics simulations", Phys. Chem. Chem. Phys., 24, 18667-18683, (2022).

M. Barraco, S. Neyertz, N. E. Benes & D. Brown, "Comparison of Eight Classical Lennard-Jones-Based H₂ Molecular Models in the Gas Phase at Temperatures and Pressures Relevant to Hydrogen On-Board Storage Tanks", Journal of Physical Chemistry A, 127(30), 6335-6346, (2023).

S. Neyertz, N. E. Benes & D. Brown, "Molecular Simulations of Hybrid Cross-linked Membranes for H₂S Gas Separation at Very High Temperatures and Pressure: Binary 90%/10% N₂/H₂S and CH₄/H₂S, Ternary 90%/9%/1% N₂/CO₂/H₂S and CH₄/CO₂/H₂S Mixtures", Journal of Membrane Science, 687, 122092, (2023). Free reprints.

I. Tanis, D. Brown, S. Neyertz, M. Vaidya, J.-P. Ballaguet, S. Duval & A. Bahamdan, "A Molecular Dynamics Study of Single-Gas and Mixed-Gas N₂ and CH₄ Transport in Triptycene-Based Polyimide Membranes", Polymers, 15(18), 3811, (2023).

D. Brown, M. Barraco, N. E. Benes, S. Neyertz, "Development of All-Atom Empirical Potentials for Phloroglucinol (Phg) and Hexachlorocyclotriphosphazene (HCCP) Based on their Crystal Phase Structures", Journal of Physical Chemistry A, 128(33), 7023–7035, (2024). Free reprints.

S. Neyertz, M. Barraco, N. E. Benes, D. Brown, "In Silico Formation of Polyphosphazene Networks Based on Phloroglucinol (Phg) and Hexachlorocyclotriphosphazene (HCCP): Structural and Mechanical Properties as a Function of the Phg:HCCP Ratio", Journal of Physical Chemistry A, 129(13), 3148–3165, (2025). Free reprints.

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