Publications

100. “Numerical analysis of hydrogen storage in carbon nanopores.” C. Wexler, R.J. Olsen, P. Pfeifer, B. Kuchta, L.Firlej, and Sz.Roszak, Int. J. Mod. Phys. B (in press) 99. “Inelastic neutron scattering as an activated carbon characterization technique for pores under 1 nanometer” R.J. Olsen, L.Firlej, B. Kuchta, H.Taub, C. Wexler, P. Pfeifer, Carbon (accepted) 98. " Molecular Dynamics simulations of submonolayer hexane and pentane films on graphite" M.W. Roth, M. Kaspar, C.Wexler, L. Firlej, B. Kuchta, Mol. Simul. 36, 326 – 333 (2010) 97. “A review of boron enhanced nanoporous carbons for hydrogen adsorption: a numerical perspective.” B. Kuchta, L.Firlej, Sz.Roszak and P.Pfeifer, Adsorption 16, 413 (2010) 96. "Accurate Prediction of Hydrogen Adsorption in MOFs with Unsaturated Metal Sites via a Novel Combined DFT and Molecular Mechanics Approach" M.Fischer, B. Kuchta, L.Firlej, F.Hoffmann, M. Fröba, J.Phys.Chem. C 114, 19116–19126 (2010) 95. “Numerical estimation of hydrogen storage limits in carbon based nanospaces.” B.Kuchta, L. Firlej, C. Wexler, P.Pfeifer, Carbon 48, 223-231 (2010) 94. “Structural and energetic factors in designing a perfect nanoporous sorbent for hydrogen storage” B. Kuchta, L. Firlej, R.Cepel, C. Wexler, P. Pfeifer, Colloids and Surfaces A, 357, 61-66 (2010) 93. “Molecular Dynamics simulations of submonolayer hexane and pentane films on graphite” M.W. Roth, M. Kaspar, C.Wexler, L. Firlej, B. Kuchta, Mol.Sim. 36(4), 326-333 (2010) 92. “Influence of structural heterogeneity of nanoporous sorbent walls on hydrogen storage” B.Kuchta, L. Firlej, P.Pfeifer, C.Wexler, Appl.Surf.Sci. 256, 5270-5274 (2010) 91. “Universality of energy scaling in simulations of intermediate and long alkanes adsorbed on graphite” L. Firlej, M. Roth, B. Kuchta, C.Wexler, J.Mol.Mod. DOI: 10.1007/s00894-010-0770-0 (2010) 90. “Enhanced hydrogen adsorption in boron substituted carbon nanospaces” L. Firlej, S.Roszak, B. Kuchta P. Pfeifer, C. Wexler, J.Chem.Phys. 131, 164702 (2009) 89. “Structural transformations of nitrogen adsorbed on graphite. Monte Carlo studies of spatial heterogeneity in multilayer system” M.Golebiowska, L. Firlej, B. Kuchta, R. Fabianski, J.Chem.Phys. 130, (2009) 204703 88. “Melting of hexane adsorbed on graphite” C.Wexler, L. Firlej, M. Roth, B. Kuchta, Langmuir 25 (2009) 6596–6598 87. “Boron substituted graphene: energy landscape for hydrogen adsorption” L. Firlej, B. Kuchta, C. Wexler and P. Pfeifer, Adsorption 16 (2009) 312-317 86. “Herringbone nanofiber CVD synthesis and high pressure hydrogen adsorption performance analysis by molecular modeling.” S.K Beyaz, F.Darkrim Lamari, B.P.Weinberger, P.Gadelle, L.Firlej, P.Bernier, Int.J.Hydrogen Energy 34 (4), (2009) 1965-1970 85. “Mechanism of adsorption in cylindrical pores with heterogenous wall structure”. B. Kuchta, L. Firlej, M. Marzec, P. Boulet, Langmuir 24 (2008) 4013-4019 84. “Melting transitions of monolayers adsorbed in cylindrical pores”, B. Kuchta, L. Firlej, R. Denoyel, S.Rols, M.R. Johnson, B.Coasne, J.Chem.Phys. 128, 184703 (2008) 83. “Structural and phase properties of tetracosane (C24H50) monolayers adsorbed on graphite. Molecular Dynamics studies” L. Firlej, B. Kuchta, M. Roth, C.Wexler Langmuir 24, (2008) 12392-12397 82. “Influence of quantum effects on the mechanism of adsorption and phase diagram of rare gases in carbon nanotubes " L.Firlej, B.Kuchta, Adsorption 14 (2008) 719-726 81. “Modeling of adsorption in pores with strongly heterogeneous walls: comparison of lattice-site and atomic wall models”. B. Kuchta, L. Firlej, M. Marzec, P. Boulet, Adsorption 14 (2008) 201-205 80. “Modeling of adsorption on heterogeneous surfaces”, B. Kuchta, L. Firlej, Annales Chimia LXIII, (2008) 244-256 79. “Adsorption and phase transitions in adsorbed systems: structural properties of CCl4 layers adsorbed on graphite surface ”, M. Marzec, B. Kuchta, L. Firlej, J.Mol.Mod. 13, (2007) 537-542 78. “Melting mechanism of monolayers adsorbed in cylindrical pores: an influence of wall pore roughness”, B. Kuchta, L. Firlej, R. Denoyel, P.Boulet, S.Rols, M.R. Johnson, Applied Surface Science, 253 (2007) 5601 77. “Adsorption in cylindrical nanopores: mixed lattice site/off site Monte Carlo simulations in pores with heterogeneous wall structure”, B. Kuchta, L. Firlej, P. Boulet, M. Marzec, Applied Surface Science, 253 (2007) 5596 76. “Melting of atomic layers in carbon nanotubes” L. Firlej, B. Kuchta, Stud. Surf. Science and Catalysis, 160 (2007) 487-494 75. “Melting transitions of monolayers adsorbed in cylindrical nanopores”, L.Firlej, B.Kuchta, Materials Science 24 (2006) 443 74. “Mechanism of adsorption in cylindrical nanopores: the roles of adsorbate- adsorbate interactions in stabilizing the adsorbed phase” B.Kuchta, L.Firlej , Materials Science 24 (2006) 433

73. “Mechanism of adsorption in cylindrical nanopores: the roles of fluctuations and correlations in stabilizing the adsorbed phase.” B.Kuchta, L.Firlej, G.Maurin, J.Chem.Phys. 123 (2005) 174711; selected for the November 14, 2005 issue of Virtual Journal of Nanoscale Science & Technology) 72. “Influence of the wall heterogeneity on the layering transition in cylindrical pores” B.Kuchta, L.Firlej, Stud.Surf.Sci. and Catalysis, 156 (2005) 683 71. “Melting of krypton monolayers adsorbed on carbon nanopores” L.Firlej, B.Kuchta, Stud.Surf.Sci. and Catalysis 156 (2005) 689 70. “Modeling of adsorption in nanopores” B.Kuchta, L.Firlej, G.Maurin, J.Molec.Mod. 11 (2005) 293 69. “Melting of krypton layers adsorbed in cylindrical pores” B. Kuchta, L.Firlej, J.Low Temp.Phys. 139 (2005) 591 68. “Low temperature phases of rare gases adsorbed on single wall carbon nanotubes” L.Firlej, B.Kuchta, J.Low Temp.Phys. 139 (2005) 599 67. “Influence of strength of atom-wall interactions on adsorption mechanism” B.Kuchta, L.Firlej, G.Maurin, Adsorption 11 (2005) 367 66. “Phase transitions in layers adsorbed in cylindrical nanopores – correlation with the adsorption mechanism” L. Firlej, B. Kuchta, Science Grades of J.Dlugosz University – Physics 6/7 (2005) 65. “Helium adsorption in single wall carbon nanotubes - Grand Canonical Monte Carlo study” L.Firlej, B. Kuchta, Colloids and Surfaces A 241(1-3) (2004) 149 64. “Melting in confined systems: Monte Carlo simulations of Kr in nanopores of MCM-41” B. Kuchta, R.Denoyel, L.Firlej, Colloids and Surfaces A 241(1-3) (2004) 141 63. “Modeling of pore wall amorphous structures: influence of wall heterogeneity on the mechanism of adsorption. Krypton and Argon adsorption in MCM-41 pore model” B. Kuchta, P.Llewellyn, R.Denoyel, L.Firlej, Colloids and Surfaces A 241(1-3) (2004) 137 62. “Monte Carlo simulations of krypton adsorption in nanopores :influence of pore wall heterogeneity on the adsorption mechanism” B.Kuchta, P.Llewellyn, R.Denoyel, L.Firlej, Low Temp.Phys.29 (2003) 1152 61. “Electrical properties of C70 intercalation compounds ” L.Firlej, A.Zahab, Phase Transitions 76 (2003) 60. “Relationships between crystallinity, oxygen diffusion and electrical conductivity of evaporated C70 thin films” R.Fabianski , L.Firlej , A.Zahab, B.Kuchta, Solid State Science 4, (2002) 1009 59. “Computer modeling of disordered molecular solids :six-state model of glassy crystal cyanoadamantane” R.Fabianski, L.Firlej, B.Kuchta, J.Chem.Phys. 116 (2002) 10356 58. “Six-state model of cyanoadamantanecrystal.MC simulation.” R.Fabianski, L.Firlej, B.Kuchta, Comp.Phys.Commun.147 (2002) 174 57. “Computer simulations of systems in confined geometries ” B.Kuchta, L.Firlej, Pol.J.Chem.76 (2002) 219 56. “An influence of the pressure on the metastability of the hcp phase of solid nitrogen” B.Kuchta, L.Firlej, R.D.Etters ,Frontiers in High Pressure Research, NATO Physics and Chemistry Series, Kluwer, Vol. 48 (2001) 251 55. “A computer simulation study of short-range order in metastable hcp phase of solid nitrogen” B.Kuchta, L.Firlej, R.D.Etters, F.Affouard, J.LowTemp.Phys. 122(3/4) (2001) 211 54. “Monte Carlo simulations of structural and thermodynamic properties of Xe clusters adsorbed on graphite” L.Firlej, B.Kuchta, R.D.Etters, W.Przydrozny, E.Flenner, J.Low Temp.Phys. 122 (2001) 171 53. “On the character of atomic adlayers physiadsorbed on an incommensurate substrate” R.D.Etters, E.Flenner, B.Kuchta, L.Firlej, W.Przydrozny, J.Low Temp.Phys. 122, (2001) 121

52. “Influence of diffusion phenomena on electronic properties of fullerene thin films.” L.Firlej, Cond.Matter News 8(1) (2000) 22 51. “Computer calculations of stability of C70 fullerene intercalated by alkali metals” R.Fabianski. B. Kuchta, L.Firlej, Synth.Met. 109 (2000) 133 50. “Computer calculations of a stability of low temperature phases of solid nitrogen” R. Fabianski, B. Kuchta, L. Firlej, R. D.Etters, J.Chem.Phys.112(5) (2000) 6745 49. “Fullerenes dissolve gold in a sequence of phase transformations” N.Kirova, L.Firlej, A.Zahab, Synth.Met. 103 (1999) 2456 48. “A model Monte Carlo simulations of the stability of hcp/fcc structures of C60 and C70 fullerene crystals” B.Kuchta, L.Firlej, Synth.Met.103 (1999) 2428 47. “Field induced diffusion of gold and related phase transformations in fullerenes” L.Firlej, N.Kirova, A.Zahab, PRB 59(24)1 (1999) 6028 46. “Molecular organic conductors : from low dimensionality to nanotechnology.” L.Firlej, Mol.Phys.Rep.21, 21 (1998). 45. “NMR study of molecular dynamics in C602([(C6H5)3P]AuCl) crystal.” L.Firlej, B.Kuchta, Sz.Roszak, Synth.Met. 94 (1998) 77 44. “Field induced diffusion of gold and related phase transformations in fullerenes C60 and C70” N.Kirova, L.Firlej, A.Zahab, Carbon 36 (1998) 649 43. “Raman study of the charge transfer C60 complexes with tetraphenylphosphonium halides.” J.-L.Sauvajol, A.Graja, L.Firlej, S.Krol, J.Mol.Structure 436-437 (1997) 19 42. “High resolution 13C NMR study of oxygen intercalation in C60” P.Bernier, I.Lyuk’Yanchuk, Z.Belahmer, M.Ribet, L.Firlej, PRB 53 (1996) 7535 41. “Rocksalts A1C60 : metals with nondegenerate free electron gas” N.Kirova, L.Firlej, Synth.Met. 86 (1997) 2369 40. “Contact electrode diffusion into C60 thin films” L.Firlej, A.Zahab, F.Brocard, N.Kirova, Synth.Met. 86 (1997) 2331 39. “Evidence for field-induced Au diffusion into C60 thin films” L.Firlej, A.Zahab, F.Brocard, N.Kirova, Mol.Phys.Rep. 14 (1996) 139 38, "Evidences for existence of nondegenerate delocalized electrons in A1C60 at high temperatures.” N.Kirova, L.Firlej, Synth.Met. 77 (1996) 63 37. “Field-induced metal diffusion into C60 thin films” A.Zahab, L.Firlej, F.Brocard, N.Kirova, Synth.Met. 77 (1996) 59

36. “Disorder and electronic properties of substituted perylenes radical-cation salts” V.Ilakovac, S.Ravy, A.Moradpour, L.Firlej, P.Bernier, PRB 52 (1995) 4108 35. “C70: electric and magnetic properties of the first higher fullerene” L.Firlej, Mat.Sci.Forum vol.191 (1995) 21 34. “13C NMR study of oxygen intercalation in C60” P.Bernier, I.Lyuk’Yanchuk, Z.Belahmer, M.Ribet, L.Firlej, Mat.Res.Soc.Symp.Proc. vol.359 (1995) 499 33. “13C high resolution NMR study of methyl-diethyl sulfonium TCNQ 1 :2 complex” L.Firlej, J.Pecherz, P.Bernier, Acta Physica Polonica 87 (1995) 829 32. “Intercalation in C60 : high resolution 13C NMR results” P.Bernier, Z.Belahmer, I.Lyuk’Yanchuk, M.Ribet, L.Firlej , Synth.Met. 70 (1995) 1431 31. “Electrical conductivity in C70 thin films” L.Firlej, A.Zahab, F.Brocard, P.Bernier Synth.Met. 70 (1995) 1373 30. “Knight shift and spin density calculations in X-dithiolate perylene conductors (X=Au, Pd, Pt).” L.Firlej, A.Zahab, P.Bernier, Synth.Met. 70 (1995) 1097 29. “NMR on alkali doped C60.” G.Zimmer, M.Helmle, M.Mehring, F.Rachdi, J.Reichenbach, L.Firlej, P.Bernier, Proceedings of International Winter School IWEP’93 , Kirchberg, Autriche, Springer Series 117 (1993) 339 28. “Resistivity in C60 thin films of high crystallinity” L.Firlej, A.Zahab, Solid State Commun. 87 (1993) 893 27. “NMR studies of fullerene C60 based compounds” P.Bernier, F.Rachdi, M.Ribet, J.Reichenbach, L.Firlej, J.-M.Lambert, A.Zahab, Z.Belahmer, R.Aznar, Proceedings of International Winter School IWEP’93, Kirchberg, Autriche, Springer Series 117 (1993) 348 26. “Molecular motion in solid C70 by 13C high resolution NMR” L.Firlej, Z.Belahmer, P.Bernier, A.Zahab, M.Ribet, N.Coustel, R.Aznar, Sol.State Commun. 87(8) (1993) 669 25. “High resolution 13C NMR of K6C60” F.Rachdi, J.Reichenbach, L.Firlej, M.Ribet, R.Aznar, P.Bernier, G.Zimmer, M.Helmle, M.Mehring, Solid State Commun. 87 (1993) 547 24. “87Rb NMR investigations of rubidium doped C60” G.Zimmer, M.Helmle, M.Mehring, F.Rachdi, J.Reichenbach, L.Firlej, Europhys.Lett. 24 (1993) 59 23. “Intercalation of O2 in solid C60 and molecular rotation hindrance” Z.Belahmer, P.Bernier, L.Firlej, J.-M.Lambert, M.Ribet, PRB 47 (1993) 15980 22. “Influence of impurities on 13C high resolution NMR of fullerene C60” A.Zahab, L.Firlej, R.Aznar, P.Bernier, A.Rassat, C.Fabre, Sol.State Commun. 84(4), (1992) 429 21. “Synthesis and characterization from Raman spectroscopy of pristine, potassium-doped and rubidium doped fullerenes C60/C70” J.-L.Sauvajol, A.Zahab, L.Firlej, R.Aznar, P.Bernier, J.Physique (Paris) 2(1992) 7 20. “13C CP-MAS NMR studies of poly(4,4’-dialkyl-2,2’-bithiophenes)” M.Zagorska, L.Firlej, P.Bernier, I.Kulszewicz-Bajer, A.Pron, J.Polymer Sci. A, Polymer Chemistry 30 (1992) 1761 19. “Spectroscopic studies of poly(4,4’-dialkyl-2,2’-bithiophenes) - the ‘head-to –head’ analogues of poly(3-alkylthiophenes)” M.Zagorska, I.Kulszewicz-Bajer, A.Pron, L.Firlej, P.Bernier, M.Galtier, Synth.Met. 45(3) (1991) 385 18. “Spin density distribution in substituted perylene radical cation salt : 13C Knight shift approach.” L.Firlej, P.Bernier, A.Zahab, P.Michel, A.Moradpour, P.Penven, B.Levy, Synth.Met. 42 (3) (1991) 2295 17. “ 13C NMR study of methyl-diethyl sulfonium TCNQ 1 :2 complex salt” L.Firlej, P.Bernier, M.Ribet, F.Rachdi, J.Pecherz, V.Enkelmann, Synth.Met. 42 (1991) 1659

16. “Ring-strain modified properties of substituted perylenes radical-cation salts” P.Michel, A.Moradpour, P.Penven, L.Firlej, P.Bernier, B.Levy, S.Ravy, A.Zahab, J.Am.Chem.Soc. 112, (1990) 8285 15. “A highly conductive form of the S+Et2Me(TCNQ) complex in reticulate doped polymer films” J.Pecherz, L.Firlej, J.K.Jeszka, J.Ulanski, M.Kryszewski, Synth.Met. 37 (1990) 189 14. “Electrical and magnetic properties of methyl-diethyl sulfonium TCNQ (1 :2) complex salt” J.Pecherz, M.Kryszewski, L.Firlej, A.Graja, Synth.Met. 35 (1990) 39 13. “Magnetic properties of TCNQ salts with aliphatic derivatives of benzodiazines” L.Firlej, Physics of dielectrics and radiospectroscopy vol. XVI (1990) 255 12. “ESR studies of single crystals of bis(ethylelnedithio)tetrathiafulvalene-based conductor with octoiodomercurate anion” L.Firlej, A.Graja, J.Wolak, R.N.Lyubovskaya, L.M.Goldenberg, phys.stat.sol.(b) 154 (1989) 333 11. “The phase transition in organic conductor (BEDT-TTF)4Hg3I8” L.Firlej, A.Graja, R.N.Lyubovskaya, Proceedings of the conference « AMPERE’88 », Poznan, Poland (1988). 10. “Properties of conductive polycarbonate films reticulat doped with MPht(TCNQ)2 and PrPht(TCNQ)2 salt: a highly-conductive form of PrPht-TCNQ by crystallization in a polymer matrix.” A.Tracz, J .K.Jeszka, M.Kryszewski, J.Ulanski, G.Boiteux, L.Firlej, A.Graja, Synth.Met. 24 (1988) 107 9. “Origin of the anomaly in dc conductivity in (BEDT-TTF)x(TCNQ)y salt.” L.Firlej, A.Graja, J.Wolak, O.N.Eremenko, Synth.Met. 24 (1988) 157 8. “The 7,7’,8,8’- tetracyano-p-quinodimethanide salt of the N-propylquinoxalinium cation - its structure, conductivity and triplet excitons” L.Firlej, A.Graja, A.Rajchel, K.Wozniak, T.Krygowski, phys.stat.sol.b 140 (1987) 437 7. “The central line in the low-temperature ESR semiconducting TCNQ salts - intrinsic or impurity efect ?” J.Wolak, L.Firlej, Mat.Sci. vol.XII(1-2) (1987) 291 6. “Electric and magnetic properties of MPht(TCNQ)2 and PrPht(TCNQ)2” L.Firlej, A.Graja, Proceedings of Int.School of Condensed Matter Physics « Molecular Electronics’86 » Varna 1986, World Sci.Publ.Co.Pte.Ltd., p.918, Singapore (1987). 5. “Spin ordering in the ion-radical salt MPht(TCNQ)2” A.Graja, L.Firlej, Synth.Met. 16 (1987) 325 4. “Evidence of phase transition in ion radical salt MPht(TCNQ)2” L.Firlej, A.Graja, Acta Physica Polonica A 71 (1987) 913 3. “Structure and physical properties of N-n propylphtalazinium 7,7’,8,8’- tetracyano quinodimethanide complex salt (1 :2).”, L.Firlej, M.Pawlak, A.Graja, A.Rajchel, P.J.Rizkallah, S.C.Wallwork, M.R.Willis, Acta Physica Polonica A 70 (1986) 565 2. “Triplet excitons in PrPht(TCNQ)2 and PrQuin(TCNQ)2 salts” L.Firlej, Proceedings of the conference RAMIS’85, Poznan, Poland (1985). 1. “Physical properties of TCNQ salts with aliphatic derivatives of benzodiazines” A.Graja, L.Firlej, A.Rajchel, Mol.Cryst.Liq.Cryst. 120 (1985) 121