Publications (revised November 2009) Communications(click here) (revised April 2010)

2010

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)

2009

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

2008

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

2007

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

2006

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

2001 – 2005

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 Notes 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

1996 – 2000

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

1991 – 1995

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 resolutionNMR”
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 K}₆C₆₀”
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 C₆₀and 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

1985 – 1990

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