Publications

2018-2020

152. Benchmarking of GGA-based density functionals for prediction of structural properties of large-pore, rigid and flexible metal-organic framworks, Filip Formalik, Michael Fischer, Justyna Rogacka, L. Firlej, B. Kuchta, The Journal of Chemical Physics (2018) 149, 064110; doi: https://doi.org/10.1063/1.5030493

153. Effect of low frequency phonons on structural properties of ZIFs with SOD topology, F. Formalika, M. Fischer, J. Rogackaa, L. Firlej, B. Kuchta, Micr Mes. Mat. (2018) https://doi.org/10.1016/j.micromeso.2018.09.033

154. L. Firlej, J. Rogacka, F. Formalik, B. Kuchta, How dense is the gas adsorbed in nanopores? Micr Mes. Mat. (2018), doi: https://doi.org/10.1016/j.micromeso.2018.12.024

155. Intermediate states approach for adsorption studies in flexible Metal Organic Frameworks J. Rogacka, A. L. Triguero, l. Firlej, S. Calero and B. Kuchta, PCCP (2018) https://doi.org/10.1039/C8CP06817H

156. Absorption–desorption of carbon dioxide in carbon honeycombs at elevated temperatures, N. V. Krainyukova, Y. Bogdanov, and B. Kuchta, Low Tem. Phys, (2019) 45, 371–376

157. Boron-neutron Capture on Activated Carbon for Hydrogen Storage, J. Romanos, M. Beckner, M. Prosniewski, T. Rash, M. Lee, J.D. Robertson, L. Firlej , B. Kuchta and P. Pfeifer, Scientific. Reports (2019) (accepted 24/01/2019)

158. Phonons in deformable microporous crystalline solids. B. Kuchta, F. Formalik, J. Rogacka, A. Neimark, L. Firlej, Zeitschrift Kristal. (2019) https://doi.org/10.1515/zkri-2018-2152

159. Role of structural defects in the adsorption and separation of C3 hydrocarbons in Zr-fumarate-MOF (MOF-801). Paul Iacomi, Filip Formalik, João Marreiros, Jin Shang, Justyna Rogacka, Alexander Mohmeyer, Peter Behrens, Rob Ameloot, Bogdan Kuchta, Philip L. Llewellyn, Chemistry of Materials, (2019) https://pubs.acs.org/doi/10.1021/acs.chemmater.9b02322

160. Computer modeling of 2D supramolecular nanoporous monolayers self-assembled on graphite. Alexander St. John, Michael W. Roth, Lucyna Firlej, Bogdan Kuchta, Fabrice Charra and Carlos Wexler, Nanoscale, 2019, 11, 21284, DOI: 10.1039/c9nr05710b

161. Tailoring the separation properties of flexible metal-organic frameworks using mechanical pressure. Nicolas Chanut, Aziz Ghoufi, Marie-Vanessa Coulet, Sandrine Bourrelly, Bogdan Kuchta, Guillaume Maurin & Philip L. Llewellyn, Nature Comm. https://doi.org/10.1038/s41467-020-15036-y

162. Absorption of atomic and molecular species in carbon cellular structures (Review article). N. V. Krainyukova, B. Kuchta, L. Firlej, and P. Pfeifer, Low. Temp. Phys. 46, 271–285 (March 2020); doi: 10.1063/10.0000705

163. Pore opening and breathing transitions in metal-organic frameworks: Coupling adsorption and deformation. Filip Formalik, Alexander V. Neimark, Justyna Rogacka, Lucyna Firlej, Bogdan Kuchta, Journal of Colloid and Interface Science 578 (2020) 77–88, https://doi.org/10.1016/j.jcis.2020.05.105

164. Self-Assembled Two-Dimensional Nanoporous Crystals as Molecular Sieves: Molecular Dynamics Studies of 1,3,5-Tristyrilbenzene‑Cn Superstructures. Alexander St. John, Michael W. Roth, Lucyna Firlej,* Bogdan Kuchta,* Fabrice Charra, and Carlos Wexler, J. Chem. Inf. Model (2020), https://dx.doi.org/10.1021/acs.jcim.0c00015

165. Collective breathing in an eightfold interpenetrated metal-organic framework: From mechanistic understanding towards threshold sensing architectures. Kornel Roztocki, Filip Formalik, Anna Krawczuk, Irena Senkovska, Bogdan Kuchta, Stefan Kaskel, and Dariusz Matoga, Angew. Chem. Int. Ed. 10.1002/anie.201914198

2015-2017

137. Simulation of Liquid-Liquid Interfaces in Porous Media. Edder J. GARCÍA, Pascal BOULET, Renaud DENOYEL, Jérôme Anquetil, Gilles Borda, B. Kuchta, Colloids and Surfaces A, 496 (2016) 28–38 http://dx.doi.org/10.1016/j.colsurfa.2015.10.047

138. Hydrogen storage by adsorption in porous materials: Is it possible? Rafal Roszak, Lucyna Firlej, Szczepan Roszak, Peter Pfeifer, B. Kuchta, Colloids and Surfaces A, 496 (2016) 69–76, http://dx.doi.org/10.1016/j.colsurfa.2015.10.046

139. Low temperature mechanism of adsorption of methane: comparison between homogenous and heterogeneous pores. Ege Dundar, Justyna Rogacka, Lucyna Firlej, Carlos Wexler, Philip Llewellyn, Pascal Boulet, and B. Kuchta, Colloids and Surfaces A, 496 (2016) 86–93, http://dx.doi.org/10.1016/j.colsurfa.2015.11.063

140. Temperature effect on the properties of b-galactosidase entrapped in alginate matrix: an experimental research supported by molecular modeling. Karolina LABUS, Łukasz RADOSINSKI, B. Kuchta, Anna TRUSEK-HOŁOWNIA, Inż. Ap. Chem. 54 (2015) 98-100

141. Simulation and Characterization of Tetracosane on Graphite: Molecular Dynamics beyond the Monolayer. M.W. Roth, L. Firlej, B. Kuchta, M.J. Connolly, E. Maldonado and C. Wexler, Journal of Physical Chemistry C (2016), 120 (2), 984–994, http://dx.doi.org/10.1021/acs.jpcc.5b09677

142. Hydrogen adsorption on surfaces with different binding energy. L. Firlej, J. Rogacka, K. Walczak and B. Kuchta, Chemical Data Collection (2016) 2, 56–60, http://dx.doi.org/10.1016/j.cdc.2016.02.002

143. Methane adsorption in nanoporous carbon: numerical estimation of optimal storage conditions. L. Ortiz, B. Kuchta, L. Firlej, M.W. Roth, and C. Wexler, Materials Research Express (2016) 3, 055011, http://dx.doi.org/10.1088/2053-1591/3/5/055011

144. Observing the Effects of Shaping on Gas Adsorption in Metal-Organic Frameworks. Nicolas Chanut, Andrew D. Wiersum, U-Hwang Lee, Young Kyu Hwang, Florence Ragon, Hubert Chevreau, Sandrine Bourrelly, Bogdan Kuchta, Jong-San Chang, Christian Serre and Philip L. Llewellyn, Eur. J. Inorg.Chem. (2016) 4416–4423, http://dx.doi.org/10.1002/ejic.201600410

145. Heterogeneous melting of methane confined in nano-pores. Ege Dundar, Pascal Boulet, Carlos Wexler, Lucyna Firlej, Philip Llewellyn, and Bogdan Kuchta, J. Chem. Phys. (2016), 145, 144704, http://dx.doi.org/10.1063/1.4964650

146. Hopping Precession of Molecules in Crystalline Carbon Dioxide Films. Nina Krainyukova, Bogdan Kuchta, J. Low Temp. Physics. 187, 148-155 (2017) http://dx.doi.org/10.1007/s10909-016-1717-3

147. Modeling of low temperature adsorption of hydrogen in carbon nanopores, Justyna Rogacka, Lucyna Firlej, Bogdan Kuchta, Journal of Molecular Modeling 23(1) (2017), DOI: http://dx.doi.org/10.1007/s00894-016-3202-y

148. Evolution of methane density during melting in nanopores, E. Dundar , C. Wexler , L. Firlej , Ph. Llewellin, B. Kuchta Journal of Molecular Modeling (2017), DOI: http://dx.doi.org/10.1007/s00894-017-3211-5

149. Screening the effect of water vapour on gas adsorption performances: Application to CO₂ capture from flue gas in MOFs, Nicolas Chanut, Sandrine Bourrelly, Bogdan Kuchta, Christian Serre, Jong-San Chang, Paul A. Wright, Philip L. Llewellyn ChemSuSChem (2017), DOI: http://dx.doi.org/

150. Modeling of adsorption of CO₂ in the deformed pores of MIL-53(Al), Ege Dundar, Nicolas Chanut, Filip Formalik, Pascal Boulet, Philip L. Llewellyn, Bogdan Kuchta Journal of Molecular Modeling (2017), DOI: http://dx.doi.org/10.1007/s00894-017-3281-4

151. Adsorption-Induced Structural Phase Transformation in Nanopores, Bogdan Kuchta,* Ege Dundar, Filip Formalik, Philip L. Llewellyn, and Lucyna Firlej, Angewandte Chimie Int. Ed., (2017) DOI: http://dx.doi.org/10.1002/anie.201708993

2013-2014

126. Increased H2 storage capacity in truncated carbon slit pores modeled by Grand Canonical Monte Carlo.L. Firlej, B. Kuchta, A. Lazarewicz and P.Pfeifer , Carbon (2013) 53, 208–215

127. Infrared study of boron-carbon chemical bonds in boron-doped activated carbon. J. Romanos, M. Beckner, D. Stalla, A. Tekeei, G. Suppes, S. Jalisatgi, M. Lee, F. Hawthorne, J.D. Robertson, L. Firlej, B. Kuchta, C. Wexler, P. Yu, P. Pfeifer, Carbon (2013) 54, 208–214,

128. Open Carbon Frameworks – a search for optimal geometry for hydrogen storage. B. Kuchta, L. Firlej, A. Mohammadhosseini, M. Beckner, J. Romanos, and P.Pfeifer, J. Mol.Modeling (2013) http://dx.doi.org/10.1007/s00894-012-1700-0

129. Mechanism of adsorption of p-cresol uremic toxin into faujasite zeolites in presence of water and sodium cations – A Monte Carlo study. L. Narasimhan, B. Kuchta, O. Schaef, P. Brunet, P. Boulet, Microporous and Mesoporous Materials (2013) 173, 70–77

130. Grand canonical Monte Carlo modeling of hydrogen adsorption on phosphorus-doped open carbon framework. A. Mohammadhosseini, P. Boulet, B. Kuchta, Adsorption (2013) 19, 869-877

131. Understanding Universal Adsorption Limits for Hydrogen Storage in Nano Porous Systems. L. Firlej, P. Pfeifer, B. Kuchta, Advanced Materials (2013) 25, 5971–5974 http://dx.doi.org/10.1002/adma.201303023

132. Different Approach to Estimation of Hydrogen-Binding Energy in Nanospace-Engineered Activated Carbons. L. Firlej, M. Beckner, J. Romanos, P. Pfeifer, B. Kuchta, J. Phys. Chem.C (2014) http://dx.doi.org/10.1021/jp405375g

133. Unique Bonding Nature of Carbon-Substituted Be2 Dimer inside the Carbon (sp2) Network. Rafal Roszak, Szczepan Roszak, D. Majumdar, L. Firlej, B. Kuchta and Jerzy Leszczynski, J. Phys. Chem. A (2014) http://dx.doi.org/10.1021/jp504618h

134. Hydrogen chemisorption on carbon structure with mixed sp2-sp3 hybridization: empirical potential studies.L. Radosinski and B. Kuchta, Adsorption (2014) 20, 875-882

135. Engineered Porous Carbon for High Volu metric Methane Storage.J. Romanos, S. Sweany, T. Rash, L. Firlej, B. Kuchta, J.C. Idrobo, and P. Pfeifer, Adsorption Science & Technology (2014) 32, 681-692

136. Characterisation of MOF Materials by Thermomechanical Methods. Beurroies, I., Denoyel, R., Kuchta, B., Llewellyn, P., and Serre, C. Poromechanics V: pp. 641-647. http://dx.doi.org/10.1061/9780784412992.076

2011-2012

118. Molecular simulations of intermediate and long alkanes adsorbed on graphite: Tuning of non-bond interactions. L. Firlej, B. Kuchta, M.W. Roth, and C. Wexler , J. Molec. Model. 17, 811-816 (2011)

119. Sub-nanometer characterization of activated carbon by inelastic neutron scattering,

R.J. Olsen, L.Firlej, B. Kuchta, H.Taub, C. Wexler, and P. Pfeifer, Carbon 49, 1663 –1671 (2011)

120. Numerical analysis of hydrogen storage in carbon nanopores

C. Wexler, R.J. Olsen, P. Pfeifer, B. Kuchta, L.Firlej, and Sz.Roszak, in Condensed Matter Theories Vol. 25, Ed. by E.V. Ludeña, R.F. Bishop, and P. Iza, Nova Science Publishers (2011)

121. Adsorption of carbon dioxide on mesoporous zirconia: microcalorimetric measurements, adsorption isotherms modelling and Density-Functional Theory calculations V. Hornebecq, C. Knöfel, P. Boulet, B. Kuchta and P. Llwellyn, J. Phys. Chem. C, 115 20, 10097–10103 (2011)

122. On the reversibility of the adsorption of methane-methyl mercaptan mixtures in nanoporous carbon. M. Golebiowska, M. Roth, L. Firlej, B. Kuchta, and C. Wexler, Carbon 50, 225 –234 (2012)

123. Nanospace engineering of KOH-activated carbon. J. Romanos, M. Beckner, T. Rash, L. Firlej, B. Kuchta, P. Yu, G. Suppes, C. Wexler, P. Pfeifer , Nanotechnology 21, 015401 (2012)

124. Computational Investigation of The Adsorption of Carbon Dioxide on Zirconium Oxide Clusters. Pascal Boulet, Christina Knöfel, B. Kuchta, Virginie Hornebecq, and Phillip Llewellyn, J. Molec. Model. 18, 4819-4830 (2012)

125. Hypothetical High-Surface-Area Carbons with Exceptional Hydrogen Storage Capacities: Open Carbon Frameworks B. Kuchta, L. Firlej, A. Mohammadhosseini, P. Boulet, M. Beckner, J. Romanos, and P.Pfeifer , J. Am. Chem. Soc., 134 (36), 15130–15137 (2012)

up to 2010

2010

109. Numerical estimation of physical limits of hydrogen storage by physisorption in microporous nanospaces. B. Kuchta, L. Firlej, P. Pfeifer and C. Wexler , Carbon 48, 223 –231(2010)

110. Molecular Dynamics simulations of submonolayer hexane and pentane films on graphite M.W. Roth, M. Kaspar, C.Wexler , L. Firlej and B. Kuchta, Mol. Simul. 36, 326 – 333 (2010)

111. Structural and energetic factors in designing a nanoporous sorbent for hydrogen storage. B. Kuchta, L. Firlej, R. Cepel, P. Pfeifer and C. Wexler, Colloids and Surfaces A 357, 61–66 (2010)

112. Adsorption of paracresol in silicalite-1 and pure silica faujasite. A comparison study using molecular simulation. L. Narasimhan, P. Boulet, B. Kuchta, C. Vagner, R. Denoyel, O. Schäf, Appl. Surf. Sci. 256, 5470-5474 (2010)

113. Influence of structural heterogeneity of nano-porous sorbent walls on hydrogen storage.B. Kuchta, L. Firlej, C. Wexler and P. Pfeifer, Appl. Surf. Sci. 256, 5270-5274 (2010)

114. A review of boron enhanced nano-porous carbons for hydrogen. B. Kuchta, L. Firlej, Sz.Roszak and P. Pfeifer, Adsorption 16, 413 (2010)

115. 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

116. Using pressure to provoke the structural transition of MOF materials, I. Beurroies, M. Boulhout, Ph. L. Llewellyn, B. Kuchta, G. Férey, Ch. Serre, R. Denoyel, Ang.Chimie Int.Ed. 49, 7526 –7529 (2010)

117. 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 24, 5152-5162 (2010)

2009

103. Adsorption into the MFI zeolite of cyclic molecule of biological relevance. Investigations by Monte Carlo simulations.

Pascal Boulet, Narasimhan L., David Bergé-Lefranc, B. Kuchta, Oliver Schäf, R. Denoyel, J. Mol. Model. 15, 573–579 (2009)

104. Boron substituted graphene: energy landscape for hydrogen adsorption.

L. Firlej, B. Kuchta, C. Wexler and P. Pfeifer, Adsorption 15(3), 312-317 (2009)

105. Melting of hexane monolayers adsorbed on graphite: the role of domains and defect formation. C. Wexler , L. Firlej, B. Kuchta, M. Roth. Langmuir 25(12), 6596–6598 (2009)

106. Phase transitions in nitrogen layers adsorbed on graphite. Heterogeneous effects in multilayer system. M.Golebiowska, L. Firlej, B. Kuchta, R. Fabianski , J.Chem.Phys. 130, 204703(7pages) (2009)

107. Molecular Simulations of Water and Paracresol in MFI Zeolite and its Energetics - A Monte Carlo Study Narasimhan L., Boulet P., Kuchta B., Schaef O., R. Denoyel and P. Brunet, Langmuir 2009, 25(19), 11598–11607

108. Enhanced hydrogen adsorption in boron substituted carbon nanospaces, L. Firlej, Sz. Roszak, B. Kuchta, P. Pfeifer and C. Wexler, J. Chem. Phys. 131, 164702 (2009)

2008

96. Mechanism of adsorption in cylindrical pores with heterogenous wall structure. B. Kuchta, M. Marzec, P. Boulet L. Firlej, Langmuir 24, 4013-4019 (2008)

97. 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, 201-205 (2008)

98. Computational chemistry investigation of the interactions of paracresol with alkali cations and water within zeolites. Application to uremic toxins elimination, D. Bergé-Lefranc, C. Vagner, O. Schäf, P. Boulet, B. Kuchta, R.Denoyel, Adsorption 14, 377-397 (2008)

99. Influence of quantum effects on the mechanism of adsorption and phase diagram of rare gases in carbon nanotubes, Firlej L., Kuchta B., Adsorption 14,719-726 (2008)

100. Melting transitions of monolayers adsorbed in cylindrical pores, B. Kuchta, L. Firlej, R. Denoyel, S.Rols, M.R. Johnson and B.Coasne, J.Chem. Phys. 128,184703 (2008)

101. Modeling of adsorption on heterogeneous surfaces, B. Kuchta and L. Firlej , Annales Chimia LXIII, 244-256 (2008)

102. Structural and phase properties of tetracosane (C₂₄H₅₀) monolayers adsorbed on graphite. Molecular Dynamics studies

L. Firlej, B. Kuchta, M. Roth, C.Wexler , Langmuir 24, 12392-12397 (2008)

2007

92. Melting of atomic layers in carbon nanotubes. . L. Firlej and B. Kuchta, Stud. Surf. Science and Catalysis, 160 , 487-494 (2007).

93. Adsorption in cylindrical nanopores: mixed Lattice site/off site Monte Carlo simulations n pores with heterogeneous wall structure. B. Kuchta, L. Firlej, P. Boulet and M. Marzec, Applied Surface Science, 253, 5596-5600 (2007)

94. Melting mechanism of monolayers adsorbed in cylindrical pores: an influence of wall pore roughness, B. Kuchta, L. Firlej, R. Denoyel, P.Boulet, S.Rols and M.R. Johnson, Applied Surface Science, 253, 5601-5605 (2007)

95. 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, 537-542 (2007)

2006

89. “Mechanism of adsorption in cylindrical nanopores: the roles of adsorbate-adsorbate interactions in stabilizing the adsorbed phase.”,
B.Kuchta, L.Firlej , Materials Science 24, 431 (2006)

90. “Melting transitions of monolayers adsorbed in cylindrical nanopores”,
L.Firlej, B.Kuchta, Materials Science 24 , 443 (2006)

91. “ Adsorption of the uremic toxin p-cresol onto hemodialysis membranes and microporous adsorbent zeolite silicalite ” ,
Véronique Wernert, Oliver Schäf , Valérie Faure, Philippe Brunet, Laetitia Dou, Yvon Berland, Pascal Boulet,
B. Kuchta and Renaud Denoyel , Journal of Biotechnology 123 (2006) 164-173

2001-2005

60. "On the character of atomic adlayers physiadsorbed on an incommensurate substrate"
R. Etters, E. Flenner, B. Kuchta, L. Firlej and W. Przydrozny, J.Low Temp. Phys. 122, 121-128 (2001)

61. "A computer simulation study of short-range order in metastable hcp phase of solid nitrogen",
B.Kuchta, L.Firlej, R. Etters and F. Affouard, J.Low Temp. Phys. 122, 211-219 (2001)

62. "Monte Carlo simulations of structural and thermodynamic properties of Xe clusters adsorbed on graphite",
L. Firlej, B. Kuchta, R. Etters, W. Przydróżny and E. Flenner, J.Low Temp. Phys. 122,171-177 (2001)

63. "Modeling of the dielectric response in relaxor ferroelectrics",
B. Kuchta, J.-M. Debierre, IEEE Trans. Dielec. Elect. Insulation, 8 (2001) 472-476

64. "Monte Carlo study of a compressible pseudospin model",
B. Kuchta, P. Carpantier, R. Jakubas, W. Zajac and P. Zielinski, Phys. Rev. B. 63(22) (2001) 224110-15

65. “An Influence of the Pressure on Metastability of the HCP Phase of Solid Nitrogen”
B.Kuchta, L.Firlej and R.D.Etteres, in Frontiers in High Pressure Research,
NATO Physics and Chemistry Series, Kluwer, Vol. 48, page 251 (2001)

66. “Frontiers in High Pressure Research II: Aplication of High Pressure to Low-DimensionalNovel Electronic Materials”,
NATO Physics and Chemistry Series, Kluwer, Vol. 48
H.D.Hochheimer, B.Kuchta, P.K.Dorhout, J.L.Yarger, editors (2001)

67. “Computer simulations of systems in confined geometries”
B. Kuchta, L. Firlej, Pol.J.Chem.76 (2002) 219

68. “Six state Model of Glassy Crystal Cyanoadamantane. Monte Carlo Computer Simulations”
R. Fabiański, B. Kuchta and L.Firlej, Comp.Phys.Comm.147 (2002) 174

69. “Computer modeling of disordered molecular solids : six-state model of glassy crystal cyanoadamantane”
R. Fabiański, B. Kuchta and L.Firlej, J.Chem.Phys. 116 (2002) 10356

70. “Relationship between crystallinity, oxygen diffusion, and electrical conduction of C₇₀ films”
R.Fabianski, L.Firlej, A.Zahab and B.Kuchta, Sol. State Science 4 (2002) 1009

71. “Monte Carlo simulations of metastability in molecular crystals”
B. Kuchta, Phase Transitions, 76 (2003) 28

72. “Polymorphism of cyanoadamantane crystal”
R. Fabianski and B.Kuchta, Phase Transitions, 76 (2003) 815

73. “Melting of Xenon monolayers - Monte Carlo simulations”
W.Przydrozny and B.Kuchta, Phase Transitions, 76 (2003) 883

74. “Monte Carlo simulations of Krypton adsorption in nanopores : Influence of pore wall heterogeneity on the adsorption mechanism ”
B. Kuchta, P.Llewellyn, R.Denoyel and L.Firlej, Low Temp. Phys.29 (2003) 1152

75. “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 and L.Firlej, Colloids and Surfaces A. 241 (2004) 137

76. “ Melting in confined systems: Monte Carlo simulations of Kr in nano-pores of MCM-41”
B. Kuchta, R.Denoyel and L.Firlej, Colloids and Surfaces A. 241 (2004) 143

77. “ Helium adsorption in single wall carbon nanotubes - Grand Canonical Monte Carlo Study ”,
L.Firlej and B. Kuchta, Colloids and Surfaces A. 241 (2004) 149

78. “Phase transitions in layers adsorbed in cylindrical nanopores – correlation with adsorption
mechanism”, L.Firlej and B.Kuchta, Science notes of J.Dlugosz University – Physics 6/7 (2005)

79. “Influence of extra-framework cations on the adsorption properties of X-faujasite systems:
Microcalorimetry and molecular simulations” ,
G.Maurin, P. Llewellyn and T.Poyet, B.Kuchta, J.Phys.Chem, 109, 125 (2005)

80. “Adsorption of argon and nitrogen in X-Faujasites: qualitative relationships for understanding
the interactions with monovalent and divalent cations”,
G. Maurin, Ph. Llewellyn, B. Kuchta and Th. Poyet, Micropor. and Mesopor.Mater. 79, 53 (2005)

81. “Influence of Strength of Atom-Wall Interactions on Adsorption Mechanism”
B. Kuchta, L. Firlej and G.Maurin, Adsorption, 11, 367 (2005)

82. “Adsorption of non polar and quadrupolar gases in Siliceous Faujasite: Molecular simulations and Experiments”,
G. Maurin, R. Bell, B. Kuchta, Th. Poyet and P. Llewellyn, Adsorption, 11, 331 (2005)

83. “Melting of krypton layers adsorbed in cylindrical pores” ,
B. Kuchta and L.Firlej, J.Low Temp.Phys. 139, 591 (2005)

84. “Low temperature phases of rare gases adsorbed on single wall carbon nanotubes” , L. Firlej and B. Kuchta, J.Low Temp.Phys. 139, 599 (2005)

85. “Modeling of adsorption in nanopores”, B.Kuchta, L.Firlej and G.Maurin, J.Mol. Modeling, 11, 293 (2005)

86. “Influence of the wall heterogeneity on the layering transition in cylindrical pores”,
B.Kuchta and L.Firlej, Stud. Surf. Science and Catalysis, 156, 683 (2005)

87. “Melting of krypton monolayers adsorbed on carbon nanopores”, L.Firlej and B.Kuchta, Stud. Surf. Science and Catalysis, 156, 689 (2005)

88. “Mechanism of adsorption in cylindrical nanopores: the roles of fluctuations and correlations in stabilizing the adsorbed phase.” B.Kuchta, L.Firlej and G.Maurin, J.Chem.Phys. 123, 174711 (2005);
selected for the November 14, 2005 issue of Virtual Journal of Nanoscale Science & Technology

1996-2000

43. "Melting of nitrogen layers adsorbed on graphite"
R.D.Etters and B.Kuchta, Phys.Rev. B54, 12057 (1996)

44. "Monte Carlo simulations of - phase transition"
K. Rohleder and B. Kuchta, Mol.Phys.Rep. 14, 153 (1996)

45. " Solid iodine under pressure. A study of intermolecular interactions"
B.Kuchta, Sz.Roszak, and R.D.Etters, Mol.Phys.Rep. 14, 33 (1996)

46. "Theoretical energy minimization and optimization of structures of C₆₀ Fullerene compounds"
R.Fabianski and B. Kuchta, Adv. Mat. Optics and Electr., 6, 297 (1996)

47. ”Electrical and Related Properties of Organic Solids”,
R.W.Munn, A.Miniewicz, and B.Kuchta, eds. NATO ASI Series, High Technology – Vol. 24, Kluwer Acad. Press (1997)

48. ” The influence of electronic changes on structural phase transformations in solid iodine under pressure”
B.Kuchta, T.Luty, K.Rohleder, and R.D.Etters, in ”Electrical and Related Properties of Organic Solids”,
NATO ASI Series, Kluver (1997), p.415-422

49. ”A Monte Carlo calculations of entropy and free energy differences between the a and b phases of solid nitrogen”
B.Kuchta, K.Rohleder, D.Swanson, and R.D.Etters, J.Chem.Phys. 106, 6771 (1997)

50. "Phase transformations in locally anharmonic systems. Susceptibility approach to orientational instabilities in molecular solids",
B. Kuchta and T.Luty, Polish. J. Chem. 72, 426 (1998)

51. ”NMR study of molecular dynamics in C₆₀2([(C₆H₅)₃P]AuCl) crystal”
L.Firlej, B.Kuchta and Sz.Roszak, Synth. Metals 94, 77 (1998)

52. ”The character of melting for simple molecules deposited on graphite”
R.D.Etters and B.Kuchta, J.Low. Temp. Phys. 111, 271 (1998)

53. “Monte Carlo simulations of the metastable phases of the cyanoadamantane”
B. Kuchta, M.Descamps, and F. Affouard, J. Chem. Phys. 109, 6753 (1998)

54. ”Metastable states in glassy crystals cyanoadamantane: experiment and simulations”
M.Descamps, J.F.Willart, B.Kuchta and F.Affouard, J.Non-Cryst. Solids, 235-237, 559 (1998)

55. ”A model Monte Carlo simulations of the stability of hcp/fcc structures of C₆₀ and C₇₀ fullerene crystals”,
B.Kuchta and L.Firlej, Synth. Metals 103, 2428(1999)

56. ”Reducing quasi-ergodicity in Monte Carlo simulations of the plastic phase of the cyanoadamantane crystal”,
B.Kuchta, M.Descamps and J.F.Willart, Chem. Phys. 243, 169(1999)

57.”Monte Carlo simulations of I₂(CO₂)₁₆ and I₂(N₂O)₁₆ clusters. Minimum energy structures and solvation energy” ,
B. Kuchta and B. Ladanyi, Comp.& Chem. 24, 483 (2000)

58. ”Computer calculations of the stability of C₇₀ fullerene intercalated by alkali metals”
R. Fabiañski, B.Kuchta, and L.Firlej, Synth. Metals, 109, 133 (2000)

59. "Calculations on the stability of low temperature solid nitrogen phases"
R. Fabiañski, B.Kuchta, L.Firlej and R.D.Etters, J.Chem.Phys. 112, 6745 (2000)

1991-1995

26. "Calculated properties of solid N₂O at various temperatures and pressures"
B.Kuchta and R.D.Etters, J.Chem.Phys. 95 (1991) 5399

27. "Calculated high pressure properties of solids composed of non-centrosymmetric molecules"
B.Kuchta and R.D.Etters, in "Frontiers of High Pressure Research", page 171,Plenum Press, New York (1991)

28. "Method for calculating solid-solid phase transitions at high temperatures: Application to N₂O"
B.Kuchta and R.D.Etters, Phys.Rev.B45 (1992) 5072

29. "Size dependence of the orientational disorder and melting transitions of finite N₂ islands deposited on graphite"
S.Kumar, M.Roth, B.Kuchta, and R.D.Etters, J.Chem.Phys.95 (1992) 3744

30. "The influence of the molecular shape on the relative stability of crystal structures: N₂O molecular crystal"
B.Kuchta, R.D.Etters, and R.LeSar, J.Chem.Phys.97 (1992) 5662

31. "Vacancy induced melting of N₂ adlayers on graphite"
R.D.Etters, B.Kuchta, and J.Belak, Phys.Rev.Lett. 70 (1993) 826

32. "Features of the histogram Monte Carlo method: application to N₂ monolayer melting on graphite"
B.Kuchta and R.D.Etters, J.Comp.Phys. 108 (1993) 353

33. "A generalized free energy method used to calculate high pressure high temperature phase transition in CO₂ "
B.Kuchta and R.D.Etters, Phys.Rev.B47(22) (1993) 14691

34. "Calculational methods for predicting phase transitions in simple molecular solids"
R.D.Etters and B.Kuchta, Sov. J.Low Tem.Phys. 19(5) (1993) 373 (Fiz. Nizk. Temp. 19(5) (1993) 526)

35. "Orientational disorder modeling in mixed-stack molecular crystals"
T.Luty, K.Rohleder and B.Kuchta, J.Chem Phys. 100(2) (1994) 1573

36. " Phenomenological theory of electron and methyl transfer reactions in organic crystals"
T.Luty, B.Kuchta, and K.Rohleder, Mol.Cryst.Liq.Cryst. 240 (1994) 259

37. "New methods for calculating phase transitions in simple molecular crystals: applications to N₂O and CO₂ "
R.D. Etters and B. Kuchta, in "High Pressure Science and Technology - 1993",
ed. S.C.Schmidt, J.W.Shaner, G.A.Samara, M.Ross, AIP Press, New York (1994)

38. "The - order-disorder transition in solid nitrogen"
B.Kuchta, A.Mierzejewski, K.Rohleder, and R.D.Etters,
Proceedings of the 14 International Conference on Raman Spectroscopy, John Willey (1994), p.1022

39. "Raman spectra of S-trizine crystals. An evidence of a disorder in high temperature phase"
A.Mierzejewski, J.L.Sauvajol, B.Kuchta, and H.Fontaine,
Proceedings of the Fourteenth International Conference on Raman Spectroscopy, John Wiley (1994), p.1034

40. "Monte Carlo calculations on the - phase transition in nitrogen using a generalized free energy method"
A.Mulder, J.P.J. Michels, J.A.Schouten, B.Kuchta, and R.D.Etters,Proceedings of the 12th Symposium on
Thermophysical Properties, Boulder, USA , Int. J. Thermophyscs, 16(4), 957 (1995)

41. "A Monte Carlo study of the order-disorder transition in solid nitrogen"
B.Kuchta, K.Rohleder, R.D.Etters, and J.Belak, J. Chem. Phys.108, 3349 (1995)

42. "The free energy computer calculations in solid state chemistry"
B.Kuchta and R.D.Etters, Comp. & Chem. 19(3), 205 ( 1995)

1986-1990

9. "Structural studies of the phase transition in N-isopropylcarbazole"
F.Baert, A.Mierzejewski, B.Kuchta, R.Nowak, Acta Cryst. B42 (1986) 187-193

10. "The magnetic ordering in phase of solid oxygen"
B.Kuchta and T.Luty, Chem.Phys.Lett. 126 (1986) 506-509

11. "Dielectric properties of single crystals of the substituted diacetylene p-TS: Effect of solid state polimerization and phase transition"
R.Nowak, J.Sworakowski, B.Kuchta, M.Bertault, M.Schott, R.Jakubas and J-H.A.Kolodziej, Chem.Phys. 104 (1986) 467-476

12. "Orientational instabilities in mixed-stack molecular crystals"
T.Luty and B.Kuchta, in "Dynamics of Molecular Crystals", ed. J.Lascombe, Elsevier, New York (1987)

13. "Lattice dynamics of t-butyl cyanide in the disordered tetragonal phase"
B.Kuchta, A.Mierzejewski and J.-L.Sauvajol, in "Dynamics of Molecular Crystals", ed. J.Lascombe, Elsevier, New York (1987)

14. "Mean field approach to orientational phase transition in charge-transfer molecular crystals"
T.Luty and B.Kuchta, J.Chem.Phys. 85(7) (1986) 4032-4037

15. "The a-b phase transition in solid oxygen"
B.Kuchta, T.Luty and R.J.Meier, J.Phys.C20 (1987) 5858-600

16. "Ground state and neutral to ionic phase transformation of organic mixed-stack compounds: Mean field approximation"
T.Luty and B.Kuchta, Phys.Rev. B35(16) (1987) 8542-8550

17. "Dynamical analysis of lattice mode frequencies, specific heats, sound velocities and Debye temperatures of
and phase of oxygen monolayers on graphite"
D.Kirin, B.Kuchta and R.D.Etters, J.Chem.Phys. 87 (1987) 2332-2335

18. "Calculated properties of monolayer and multilayer N₂ on graphite"
B.Kuchta and R.D.Etters, Phys.Rev. B36 (1987) 3400-3407

19. "Predicted properties of the uniaxially incommensurate phase of N₂monolayer on graphite"
B.Kuchta and R.D.Etters, Phys.Rev. B36 (1987) 3407-3412

20. "Order-disorder phase transition in N₂ monolayers on graphite"
B.Kuchta and R.D.Etters, ODIC Lett. 6 (1987) 12-16

21. "On the nature of the orientational transition of monolayer N₂ on graphite"
B.Kuchta and R.D.Etters, J.Chem.Phys. 88 (1988) 2793-2799

22. "Prediction of a high pressure phase transition and other properties of solid CO₂ at low temperatures"
B.Kuchta and R.D.Etters, Phys. Rev.B38 (1988) 6265-6269

23. "Static and dynamic properties of solid CO₂ at various temperatures and pressures"
R.D.Etters and B.Kuchta, J.Chem.Phys.90 (1989) 4537-4541

24. "On the nature of the orientational transitions in crystalline A-TCNB"
B.Kuchta, T.Luty, and R.D.Etters, J.Chem.Phys. 93(8) (1990) 5935 –593

25. "Calculated melting behaviour of partial and complete N₂ monolayers deposited on graphite"
R.D.Etters, M.W.Roth, and B.Kuchta, Phys.Rev.Lett.65 (1990) 3140-3142

1981-1985

1. "Harmonic and anharmonic representation of librational motion in molecular crystals"
B.Kuchta and T.Luty, J.Phys.(Paris) 42 (1981) C6-(587-589)

2. "Lattice dynamics of solid nitrogen with an ab initio intermolacular potential. Hindered rotator model"
B.Kuchta and T.Luty, Chem.Phys.Lett. 92 (1982) 462-465

3. "Lattice dynamics of solid nitrogen with an ab initio intermolecular potential. II. Anharmonic librations in the phase"
B.Kuchta and T.Luty, J.Chem.Phys. 78 (1983) 1447-1452

4. "On the alpha -gamma phase transition in solid nitrogen"
B.Kuchta, Mol.Phys. 52 (1984) 795-804

5. "On the magnetic ordering in phase and alpha-beta phase transition in solid oxygen"
B.Kuchta, Phys.Lett. A103 (1984) 202-204

6. "Structural phase transition in N-isopropylcarbazole crystal"
B.Kuchta, A.Mierzejewski, R.Nowak and F.Baert, Mat.Sc. 10 (1984) 163-165

7. "Is a strain an order parameter in the alpha-beta phase transition of solid oxygen ?"
B.Kuchta, Chem.Phys.Lett. 113 (1985) 283-285

8. "The influence of anharmonic and magnetic interactions on lattice dynamics of alpha and gamma phases of solid oxygen"
B.Kuchta, Chem.Phys. 95 (1985) 391-399