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
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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
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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.”,
90. “Melting transitions of monolayers adsorbed in cylindrical nanopores”,
91. “ Adsorption of the uremic toxin p-cresol onto hemodialysis membranes and microporous adsorbent zeolite silicalite ” ,
2001-2005
60. "On the character of atomic adlayers physiadsorbed on an incommensurate substrate"
61. "A computer simulation study of short-range order in metastable hcp phase of solid nitrogen",
62. "Monte Carlo simulations of structural and thermodynamic properties of Xe clusters adsorbed on graphite",
63. "Modeling of the dielectric response in relaxor ferroelectrics",
64. "Monte Carlo study of a compressible pseudospin model",
65. “An Influence of the Pressure on Metastability of the HCP Phase of Solid Nitrogen”
66. “Frontiers in High Pressure Research II: Aplication of High Pressure to Low-DimensionalNovel Electronic Materials”,
67. “Computer simulations of systems in confined geometries”
68. “Six state Model of Glassy Crystal Cyanoadamantane. Monte Carlo Computer Simulations”
69. “Computer modeling of disordered molecular solids : six-state model of glassy crystal cyanoadamantane”
70. “Relationship between crystallinity, oxygen diffusion, and electrical conduction of C70 films”
71. “Monte Carlo simulations of metastability in molecular crystals”
72. “Polymorphism of cyanoadamantane crystal”
73. “Melting of Xenon monolayers - Monte Carlo simulations”
74. “Monte Carlo simulations of Krypton adsorption in nanopores : Influence of pore wall heterogeneity on the adsorption mechanism ”
75. “Modeling of Pore Wall Amorphous Structures: Influence of Wall Heterogeneity on the Mechanism of Adsorption.
76. “ Melting in confined systems: Monte Carlo simulations of Kr in nano-pores of MCM-41”
77. “ Helium adsorption in single wall carbon nanotubes - Grand Canonical Monte Carlo Study ”,
78. “Phase transitions in layers adsorbed in cylindrical nanopores – correlation with adsorption
79. “Influence of extra-framework cations on the adsorption properties of X-faujasite systems:
80. “Adsorption of argon and nitrogen in X-Faujasites: qualitative relationships for understanding
81. “Influence of Strength of Atom-Wall Interactions on Adsorption Mechanism”
82. “Adsorption of non polar and quadrupolar gases in Siliceous Faujasite: Molecular simulations and Experiments”,
83. “Melting of krypton layers adsorbed in cylindrical pores” , 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”, 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); 1996-2000
43. "Melting of nitrogen layers adsorbed on graphite"
44. "Monte Carlo simulations of - phase transition"
45. " Solid iodine under pressure. A study of intermolecular interactions"
46. "Theoretical energy minimization and optimization of structures of C60 Fullerene compounds"
47. ”Electrical and Related Properties of Organic Solids”,
48. ” The influence of electronic changes on structural phase transformations in solid iodine under pressure”
49. ”A Monte Carlo calculations of entropy and free energy differences between the a and b phases of solid nitrogen”
50. "Phase transformations in locally anharmonic systems. Susceptibility approach to orientational instabilities in molecular solids",
51. ”NMR study of molecular dynamics in C602([(C6H5)3P]AuCl) crystal”
52. ”The character of melting for simple molecules deposited on graphite”
53. “Monte Carlo simulations of the metastable phases of the cyanoadamantane”
54. ”Metastable states in glassy crystals cyanoadamantane: experiment and simulations”
55. ”A model Monte Carlo simulations of the stability of hcp/fcc structures of C60 and C70 fullerene crystals”,
56. ”Reducing quasi-ergodicity in Monte Carlo simulations of the plastic phase of the cyanoadamantane crystal”,
57.”Monte Carlo simulations of I2(CO2)16 and I2(N2O)16 clusters. Minimum energy structures and solvation energy” ,
58. ”Computer calculations of the stability of C70 fullerene intercalated by alkali metals”
59. "Calculations on the stability of low temperature solid nitrogen phases"
1991-1995
26. "Calculated properties of solid N2O at various temperatures and pressures"
27. "Calculated high pressure properties of solids composed of non-centrosymmetric molecules"
28. "Method for calculating solid-solid phase transitions at high temperatures: Application to N2O"
29. "Size dependence of the orientational disorder and melting transitions of finite N2 islands deposited on graphite"
30. "The influence of the molecular shape on the relative stability of crystal structures: N2O molecular crystal"
31. "Vacancy induced melting of N2 adlayers on graphite"
32. "Features of the histogram Monte Carlo method: application to N2 monolayer melting on graphite"
33. "A generalized free energy method used to calculate high pressure high temperature phase transition in CO2 "
34. "Calculational methods for predicting phase transitions in simple molecular solids"
35. "Orientational disorder modeling in mixed-stack molecular crystals"
36. " Phenomenological theory of electron and methyl transfer reactions in organic crystals"
37. "New methods for calculating phase transitions in simple molecular crystals: applications to N2O and CO2 "
38. "The - order-disorder transition in solid nitrogen"
39. "Raman spectra of S-trizine crystals. An evidence of a disorder in high temperature phase"
40. "Monte Carlo calculations on the - phase transition in nitrogen using a generalized free energy method"
41. "A Monte Carlo study of the order-disorder transition in solid nitrogen"
42. "The free energy computer calculations in solid state chemistry"
1986-1990
9. "Structural studies of the phase transition in N-isopropylcarbazole"
10. "The magnetic ordering in phase of solid oxygen"
11. "Dielectric properties of single crystals of the substituted diacetylene p-TS: Effect of solid state polimerization and phase transition"
12. "Orientational instabilities in mixed-stack molecular crystals"
13. "Lattice dynamics of t-butyl cyanide in the disordered tetragonal phase"
14. "Mean field approach to orientational phase transition in charge-transfer molecular crystals"
15. "The a-b phase transition in solid oxygen"
16. "Ground state and neutral to ionic phase transformation of organic mixed-stack compounds: Mean field approximation"
17. "Dynamical analysis of lattice mode frequencies, specific heats, sound velocities and Debye temperatures of
18. "Calculated properties of monolayer and multilayer N2 on graphite"
19. "Predicted properties of the uniaxially incommensurate phase of N2 monolayer on graphite"
20. "Order-disorder phase transition in N2 monolayers on graphite"
21. "On the nature of the orientational transition of monolayer N2 on graphite"
22. "Prediction of a high pressure phase transition and other properties of solid CO2 at low temperatures"
23. "Static and dynamic properties of solid CO2 at various temperatures and pressures"
24. "On the nature of the orientational transitions in crystalline A-TCNB"
25. "Calculated melting behaviour of partial and complete N2 monolayers deposited on graphite"
1981-1985
1. "Harmonic and anharmonic representation of librational motion in molecular crystals"
2. "Lattice dynamics of solid nitrogen with an ab initio intermolacular potential. Hindered rotator model"
3. "Lattice dynamics of solid nitrogen with an ab initio intermolecular potential. II. Anharmonic librations in the phase"
4. "On the alpha -gamma phase transition in solid nitrogen"
5. "On the magnetic ordering in phase and alpha-beta phase transition in solid oxygen"
6. "Structural phase transition in N-isopropylcarbazole crystal"
7. "Is a strain an order parameter in the alpha-beta phase transition of solid oxygen ?"
8. "The influence of anharmonic and magnetic interactions on lattice dynamics of alpha and gamma phases of solid oxygen" |