Szczepan Roszak, Prof.

A2/15
+48 71 3204310
+48 71 3203364
szczepan.roszak@pwr.wroc.pl

Publications

  1. B. Szefczyk, R. Roszak, S. Roszak, Structure of the hexagonal NaYF4 phase from first-principles molecular dynamics, RSC Advances 4 (43), 22526-22535 (2014) DOI
  2. E. Dyguda-Kazimierowicz, S. Roszak, W. A. Sokalski, Alkaline Hydrolysis of Organophosphorus Pesticides: the Dependence of the Reaction Mechanism on the Incoming Group Conformation., J.Phys.Chem.B 118 7277-7289 (2014) DOI
  3. R. Roszak, R. W. Góra, S. Roszak, The theoretical studies of interactions of the OH-(H2O)n clusters evolution toward the hydroxide anion hydration, Int. J. Quantum Chem. 112 3046-3051 (2012) DOI
  4. J. Saloni, W. Kołodziejczyk, S. Roszak, D. Majumdar, G. Hill, J. Leszczynski, Local and Global Electronic Effects in Single and Double Boron-Doped Carbon Nanotubes, Journal of Physical Chemistry C 114 (3), 1528-1533 (2010) DOI
  5. P. Wielgus, S. Roszak, D. Majumdar, J. Saloni, J. Leszczynski, Theoretical studies on the bonding and thermodynamic properties of GenSim (m+n=5) clusters: The precursors of germanium/silicon nanomaterials, Journal of Chemical Physics 128 144305 (2008) DOI
  6. M. Doskocz, S. Roszak, R. Gancarz, The decomposition of α-aminophosphine oxides to phosphonic acid derivatives (PIII)., Journal of Molecular Modeling 14 435–440 (2008) DOI
  7. M. Doskocz, S. Roszak, D. Majumdar, J. Doskocz, R. Gancarz, J. Leszczynski, Theoretical studies on the mechanism of C-P bond cleavage of a model α-aminophosphonate in acidic condition, J. Phys. Chem. A. (112), 2077-2081 (2008) DOI
  8. M. Doskocz, J. Doskocz, S. Roszak, R. Gancarz, Modelowanie molekularne w chemii organicznej Część pierwsza Przygotowanie obliczeń oraz struktura cząsteczek, 2007 [ISBN 978-83-926222-0-8 Drukarnia Politechniki Wrocławskiej, Stron 72]
  9. D. Majumdar, S. Roszak, J. Leszczynski, Do the low-energy conformers of nerve agens (NAs) really have cholinesterase inhibition properties? Investigations of the low-energy conformers of acetylcholine and the two NAs sarin and soman , Mol. Phys. 105 (19-22), 2551-2564 (2007) DOI
  10. M. Doskocz, R. Gancarz, S. Roszak, The equilibrium protonation and decomposition of amino- and hydroxyphosphonates, phosphine oxides and phosphonic acid. , Polish J. Chem. 81 2013-2021 (2007)
  11. W. Kołodziejczyk, D. Majumdar, S. Roszak, J. Leszczynski, Probing the role of P=O stretching mode enhancement in nerve-agent sensors: Simulation of the adsorption of diisopropylfluorophosphate on the model MgO and CaO surfaces, Chemical Physics Letters 450 (1-3), 138–143 (2007) DOI
  12. P. Wielgus, D. Majumdar, S. Roszak, J. Leszczynski, Structure and properties of the low-lying electronic states of CeC2 and CeC2+, J. Chem. Phys. 127 (12), 124307 - 124320 (2007) DOI
  13. J. Saloni, S. Roszak, M. Miller, J. Leszczynski, Thermodynamic Studies of Bromine-Iodine Competition in the Formation of NaSnXYZ (X, Y, Z,= Br or I) Complexes, J.Phys. Chem. A 111 9139-9144 (2007) DOI
  14. J. Doskocz, M. Doskocz, S. Roszak, J. Sołoducho, J. Leszczynski, Theoretical studies of symmetric five-membered heterocycle derivatives of carbazole and fluorene: precursors of conducting polymers., J. Phys.Chem. A 110 (51), 13989-13994 (2006) DOI
  15. J. Szymczak, J. Urban, S. Roszak, J. Leszczynski, The Nature of Variation of Ammonia Proton Affinity in an Argon Environment, J. Phys. Chem. A 110 (48), 13099-13105 (2006) DOI
  16. J. Saloni, S. Roszak, M. Miller, J. Leszczynski, Theoretical Thermodynamics and the Nature of Interactions of the Quasi-Binary NaCl-SnCl2 System, J. Phys. Chem. A 110 (45), 12535-12539 (2006) DOI
  17. J. Hanuza, M. Mączka, W. Sąsiadek, S. Roszak, P. Lipkowski, A. Kaminskii, E. Haussühl, J. Hulliger, A. Hussin, Polarized IR and Raman spectra and ab initio calculations for bis(guanidine) zirconium bis(nitrilotriacetate) hydrate single crystal [C(NH2)3]2Zr[N(CH2COO)3]2(H2O)—The new laser Raman converter, Spectrochim. Acta, Part A 65 969-984 (2006) DOI [copy available on request]
  18. B. Jeziorski, J. Leszczynski, S. Roszak, 65th Birthday of Andrzej Sadlej - A Laudatio, Molecular Physics 104 (13/14), 1975-1976 (2006) DOI
  19. J. Szymczak, R. W. Góra, S. Roszak, D. Majumdar, J. Wang, S. Grabowski, J. Leszczynski, Proton bound open shell systems – theoretical studies on O2H+(O2)n (n=1–6) complexes., Mol. Phys. 104 (13-14), 2327-2336 (2006) DOI
  20. B. Skwara, W. Bartkowiak, R. W. Góra, W. Niewodniczański, S. Roszak, On the weak intermolecular interactions and their influence on the optical properties of unsaturated hydrocarbons. Part 1: Two-body interactions., Mol. Phys. 104 (13-14), 2263-2271 (2006) DOI
  21. D. Majumdar, S. Roszak, J. Leszczynski, Probing the Acetylcholinesterase Inhibition of Sarin: A Comparative Interaction Study of the Inhibitor and Acetylcholine with a Model Enzyme Cavity, J. Phys. Chem. B 110 (27), 13597-13607 (2006) DOI
  22. J. Saloni, S. Roszak, K. Hilpert, A. Popovic, M. Miller, J. Leszczynski, Mass spectrometric and quantum chemical studies of the thermodynamics and bonding of neutral and ionized LnCl, LnCl2, and LnCl3 species (Ln=Ce, Lu), Inorg. Chem. 45 (11), 4508-4517 (2006) DOI
  23. P. Godlewska, H. Ban-Oganowska, L. Macalik, J. Hanuza, W. Oganowski, S. Roszak, P. Lipkowski, Normal Coordinate Analysis and DFT Calculations of the Vibrational Spectra for Lanthanide (III) Complexes with 3-bromo-4-metoxy-2,6-lutidine N-oxide: LnCl3 (3Br4CH3OC7H7NO)3 (Ln=Pr, Nd, Sm, Eu, Gd, Dy), J. Mol. Struct. 782 1-15 (2006) DOI
  24. P. Wielgus, R. W. Góra, B. Szefczyk, S. Roszak, J. Leszczynski, On the influence of microsolvation by argon atoms on the electron affinity properties of water dimer, J. Chem. Phys. 124 (9), 094304 (2006) DOI
  25. G. M. Wójcik, J. Holband, J. Szymczak, S. Roszak, J. Leszczynski, Interactions in Polymorphic Crystals of meta-Nitrophenol as Studied by Variable–Temperature X-Ray Diffraction and Quantum Chemical Calculations, Cryst. Growth Design 1 274-282 (2006) DOI
  26. W. Bartkowiak, S. Roszak, Special Issue: In Honor of Henryk Chojnacki. On the Occasion of His Seventieth Birthday, Structural Chemistry 15 349 (2005)
  27. J. Leszczynski, S. Roszak, P. Wielgus, From the Gas to Condenced Phases. Comprehensive Theoretical Investigations of the Formation of Clusters., Lecture Series on Computer and Computational Sciences 3 85-92 (2005)
  28. K. Hilpert, S. Roszak, J. Saloni, M. Miller, P. Lipkowski, J. Leszczynski, The Dimerisation of SnCl2(g): Mass Spectrometric and Theoretical Studies., J. Phys. Chem. A 109 (7), 1286-1294 (2005) DOI
  29. S. Roszak, R. H. Gee, K. Balasubramanian, L. E. Fried, New Theoretical Insight into Interactions and Properties of Molecular Crystal of Formic Acid: Development of a Quantum Based Pair Potential and Molecular Dynamics of Formic Acid., J. Chem. Phys. 123 (14), 144702-10 (2005) DOI
  30. J. Szymczak, S. Roszak, P. Skowroński, J. Leszczynski, The Chemistry of Lithium Modified Carbonium Cations, Mol. Phys. 103 (15-16), 2215-2222 (2005) DOI
  31. Y. Sheng, S. Roszak, J. Szymczak, J. Leszczynski, Structures and Energetics of Extended Proton-Bound N2H+-Hen (n=1-17) Complexes, Mol. Phys. 103 (6-8), 1091-1098 (2005) DOI
  32. P. Wielgus, S. Roszak, D. Majumdar, J. Leszczynski, Thermodynamic Properties of Germanium/Carbon Micro-clusters, J. Chem. Phys. 123 (23), 234309(8) (2005) DOI
  33. C. C. Diaz, I. G. Kaplan, S. Roszak, Theoretical Study of the Electron Affinities of the Alkaline-Earth Tetramers Possessing the Td Symmetry: Be4 and Mg4, J. Mol. Model. 11 (4-5), 330-334 (2005) DOI
  34. J. Wang, S. Roszak, J. Gu, J. Leszczynski, Comprehensive Global Energy Modelling of Sarin-Serine Adduct, J. Phys. Chem. B 109 (2), 1006-1014 (2005) DOI
  35. K. T. Giju, S. Roszak, R. W. Góra, J. Leszczynski, The micro-solvation of Na+: theoretical study of bonding characteristics in weakly bonded ArnNa+ (n=1-8) clusters, Chem. Phys. Lett. 391 (1-3), 112-119 (2004) DOI
  36. J. Szymczak, S. Grabowski, S. Roszak, J. Leszczynski, H...sigma Interactions - an Ab Initio and "Atoms in Molecules" Study, Chem. Phys. Lett. 393 (1-3), 81-86 (2004)
  37. M. F. Rode, S. Roszak, J. Szymczak, J. Sadlej, J. Leszczynski, The effect of electron detachement on the structure and properties of the chlorine-acetonitrile anionic complex, J. Chem. Phys. 121 (13), 6277-6281 (2004)
  38. J. Szymczak, K. T. Giju, S. Roszak, J. Leszczynski, The Li+ Cation - the Descendant of H+ or an Ancestor of Na+? The Properties of Li+Arn (n=1-6) Clusters, J. Phys. Chem. A 108 (31), 6570-6574 (2004)
  39. Y. Sheng, S. Roszak, J. Leszczynski, The Micro-Solvation of N2H+. The Nature of Interactions in N2H+-(H2)n (n=1-14) Complexes., J. Chem.Phys. 120 (9), 4324-4332 (2004) DOI
  40. J. Saloni, S. Roszak, M. Miller, K. Hilpert, J. Leszczynski, Sn2BrxI4-x(g) and Sn2BryI3-y+ (x = 0-4, y = 0-3) Species: Mass Spectrometric Evidence and Quantum-Chemical Study, J. Phys. Chem. A 108 2418 (2004)
  41. R. W. Góra, W. Bartkowiak, S. Roszak, J. Leszczynski, Intermolecular interactions in solution: Elucidating the influence of the solvent, J. Chem. Phys. 120 (6), 2802-2813 (2004) DOI
  42. I. D. Petsalakis, G. Theodorakopoulos, R. W. Góra, S. Roszak, Theoretical ab initio study on the electronic states of GaO and Ga2O, J. Mol. Struc. (THEOCHEM) 672 (1-3), 105-111 (2004) DOI
  43. S. Roszak, J. Leszczynski, Clusters, The Intermediate State of Matter, In: Computational Materials Science, Vol. 15, p. 67-84 Series: Theoretical and Computational Chemistry, Elsevier 2004
  44. J. Saloni, S. Roszak, K. Hilpert, M. Miller, J. Leszczynski, Quantum chemical studies of neutral and ionized DyX, DyX2, and DyX3 species (X=F, Cl, Br, I) and the implications for the mass spectra of gaseous DyX3., Eur. J. Inorg. Chem. 1212-1218 (2004)
  45. H. Xu, J. S. Deventer, S. Roszak, J. Leszczynski, Ab initio study of dissolution reactions of five-membered aluminosilicate framework rings., Int. J. Quatum Chem. 96 365-373 (2004)
  46. P. M. Drozdzewski, E. Kordon, S. Roszak, Studies of metal isotope and deuteration effects in vibrational spectra of palladium (II) complex with histamine., Int. J. Quantum Chem. 96 355-364 (2004)
  47. J. Szymczak, S. Roszak, R. W. Góra, J. Leszczynski, Molecular properties of protonated homogeneous and mixed carbon oxide and carbon dioxide clusters, J. Chem. Phys. 119 (13), 6560-6570 (2003) DOI
  48. D. Majumdar, S. Roszak, K. Balasubramanian, Electronic structure and spectroscopic properties of electronic states of VC2, VC2-, and VC2+., J. Chem. Phys. 118 130-141 (2003)
  49. S. C. Basak, K. Balasubramanian, B. D. Gute, D. Mills, A. Gorczynska, S. Roszak, Prediction of cellular toxicity of halocarbons from computed chemodescriptors: a hierarchical QSAR approach., J. Chem. Inf. Comput. Sci. 43 1103-1109 (2003)
  50. J. Sołoducho, J. Doskocz, J. Cabaj, S. Roszak, Practical synthesis of bis-substituted tetrazines with two pendant 2-pyrrolyl or 2-thienyl groups, precursors of new conjugated polymers., Tetrahedron 59 4761- 4766 (2003)
  51. S. Roszak, R. H. Gee, K. Balasubramanian, L. E. Fried, Molecular interactions of TATB clusters., Chem. Phys. Lett. 374 286-296 (2003)
  52. J. Skarżewski, M. Zielinska-Blajet, S. Roszak, I. Turowska-Tyrk, Cyclization of 1,3-diaryl-3-phenylsulfanyl-1-propanols to thiochromans with the participation of [1,3]-PhS shift, Tetrahedron 59 3621-3626 (2003)
  53. D. Majumdar, S. Roszak, K. Balasubramanian, H. Nitsche, Theoretical study of aqueous uranyl carbonate (UO2CO3) and its hydrated complexes: UO2CO3.nH2O (n=1-3), Chem. Phys. Lett. 372 232-241 (2003)
  54. S. Roszak, J. Leszczynski, Ab initio studies of microsolvation of ions., J. Phys. Chem. A 107 949-955 (2003)
  55. R. W. Góra, W. Bartkowiak, S. Roszak, J. Leszczynski, A new theoretical insight into the nature of intermolecular interactions in the molecular crystal of urea., J. Chem. Phys. 117 (3), 1031-1039 (2002) DOI
  56. Y. Sheng, R. W. Góra, S. Roszak, M. Kaczorowska, J. Leszczynski, The molecular structures, energetics, and nature of interactions in ArnN2H+ (n=1-12)., J. Phys. Chem. 106 (46), 11162-11167 (2002) DOI
  57. R. H. Gee, S. Roszak, L. E. Fried, Theoretical studies of interactions between TATB molecules and the origins of anisotropic thermal expansion and growth., Energetic Materials- Synthesis, Production and Application. 33rd International Annual Conference of ICT. June 25- June 28, 2002. Karlsruhe, Federal Republic of Germany. 117 1031-1039 (2002)
  58. K. T. Giju, S. Roszak, J. Leszczynski, A theoretical study of protonated argon clusters: ArnH+ (n=1-7)., J. Chem. Phys. 117 4803-4809 (2002)
  59. S. Roszak, D. Majumdar, K. Balasubramanian, Electronic structure and spectroscopic properties of electronic states of ScC3 and ScC3-., J. Chem. Phys. 116 10238-10246 (2002)
  60. J. Kapała, S. Roszak, S. N. Cesaro, M. Miller, Vaporization of LnCl3 and thermochemistry of Ln2Cl6(g), Ln=Ce, Pr, Nd, Dy, J. Alloy Compd. 345 90-99 (2002)
  61. I. G. Kaplan, J. N. Murrell, S. Roszak, J. Leszczynski, Ab initio model potentials for the alkaline-earth trimers Be3, Mg3, and Ca3., Mol. Phys. 100 843-849 (2002)
  62. S. Roszak, R. W. Góra, J. Leszczynski, Photoinduced gas-phase solvated ions: experimental and theoretical endeavours., In: Dynamics and transformations of the molecular materials. VIII Polish-French Seminar, Czocha Castle, Poland, p. 153-156 Oficyna Wydawnicza Politechniki Wrocławskiej 2001
  63. S. Roszak, W. S. Koski, J. J. Kaufman, K. Balasubramanian, Structures and Electron Attachement Properties of Halomethanes (CXnYm;X=H,F; Y=Cl, Br, I;n=0-4, m=4-n)., SAR QSAR Environ. Res. 11 383-396 (2001)
  64. M. Kowal, R. W. Góra, S. Roszak, J. Leszczynski, I-H2O and its neutral precursors: similarities and differences., J. Chem. Phys. 115 (20), 9260-9265 (2001) DOI
  65. S. Roszak, M. Kowal, R. W. Góra, J. Leszczynski, The influence of the detachment of electrons on the properties and the nature of interactions in X-H2O (X=Cl, Br) complexes., J. Chem. Phys. 115 (8), 3469-3473 (2001) DOI
  66. R. W. Góra, S. Roszak, J. Leszczynski, The molecular structures and nature of interactions in CH3+Arn (n=1-8) complexes., J. Chem. Phys. 115 (2), 771-777 (2001) DOI
  67. G. Hill, R. W. Góra, S. Roszak, J. Leszczynski, The structure and properties of cis- and trans-MeCl2(NH3)2, Me=Pd and Pt complexes, in ground and excited states., Int. J. Quantum Chem. 83 (3-4), 213-219 (2001) DOI
  68. J. Urban, S. Roszak, J. Leszczynski, Shellvtion of the ammonium cation by molecular hydrogen: a theoretical study., Chem. Phys. Lett. 346 512-518 (2001)
  69. M. Kowal, S. Roszak, J. Leszczynski, The influence of the molecular charge on potential energy curves for the proton transfer in electronic ground and excited states., J. Chem. Phys. 114 8251-8256 (2001)
  70. J. Sołoducho, S. Roszak, A. Chyla, K. Tajchert, Synthetic routes to bis(pyrrolyl)arylenes. Experimental and molecular modeling studies., New J. Chem. 25 1175-1181 (2001)
  71. D. Majumdar, S. Roszak, K. Balasubramanian, Interaction of benzene (Bz) with Pt and Pt2: a theoretical study on Bz-Pt2, Bz2-Pt2, and Bz3-Pt2 clusters., J. Chem. Phys. 114 10300-10310 (2001)
  72. I. G. Kaplan, S. Roszak, J. Leszczynski, Binding in clusters with closed-subshell atoms (alkaline-earth elements)., in: Advances in Quantum Chemistry 40 257-278 (2001)
  73. S. Roszak, J. Leszczynski, Chapter 5: Ionic clusters with weakly interacting components-magic numbers rationalized by the shell structure., in: Computational Chemistry. Reviews of Current Trends. 6 179-196 (2001)
  74. M. Kaczorowska, S. Roszak, J. Leszczynski, Are the properties of shells ligand dependent? An ab initio study of mixed H3+Arn(H2)m (n+m=6) cations., J.Phys. Chem. 105 7938-7944 (2001)
  75. D. Dai, S. Roszak, K. Balasubramanian, Electronic States and Potential Surfaces of NbC2,, J. Phys. Chem A 104 (24), 5861-5866 (2000)
  76. I. G. Kaplan, S. Roszak, J. Leszczynski, Nature of Binding in the Alkaline-Earth Clusters: Be3, Mg3, and Ca3., J. Chem. Phys. 113 (15), 6245-6252 (2000)
  77. L. Szterenberg, S. Roszak, R. Matusiak, A. Keller, Structure and chemical bonding in cis- and trans- M(NO)2(O2CR)2 (M=Cr and Mo) Complexes., Polyhedron 19 2565-2572 (2000)
  78. R. W. Góra, S. Roszak, J. Leszczynski, Properties and nature of interactions in Cl-(H2O)n n=1,6 clusters: a theoretical study., Chem. Phys. Lett. 325 (1-3), 7-14 (2000) DOI
  79. R. W. Góra, S. Roszak, J. Leszczynski, The electron affinity properties of NO(N2O)n- (n=1,2) complexes., Asian J. Spectrosc. 4 (1), 1-9 (2000)
  80. M. Kaczorowska, S. Roszak, J. Leszczynski, The structure and properties of H3+Arn (n=1-9) cations., J. Chem. Phys. 113 3615-3620 (2000)
  81. S. Roszak, P. Babinec, J. Leszczynski, New phenomena revealed by quantum chemical studies - the shellvation of GeH3+ by H2 molecules., Chem. Phys. A 256 177-183 (2000)
  82. S. Roszak, M. Krauss, A. B. Alekseyev, H. Lieberman, R. J. Buenker, Spi-orbit configuration interaction calculation of the potential energy curves of iodine oxide., J. Phys. Chem. 104 2999-3003 (2000)
  83. D. Dai, S. Roszak, K. Balasubramanian, Electronic structures of niobium carbides: NbCn (n=3-8)., J. Phys. Chem. 104 9760-9769 (2000)
  84. S. Roszak, J. Leszczynski, The structure and nature of interactions in carbonium ions, CH3+(H2)n (n=1-9): a theoretical study., Chem. Phys. Lett. 323 278-286 (2000)
  85. S. Roszak, R. W. Góra, J. Leszczynski, A theoretical study of the structures and energetics of O-Arn (n=1-6) clusters., Chem. Phys. Lett. 313 (1-2), 198-204 (1999) DOI
  86. R. W. Góra, S. Roszak, J. Leszczynski, Structure and nature of the interaction of CH3N2+ jon shellvated by H2 molecules: CH3N2+(H2)n=1-9, J. Phys. Chem. A 103 (45), 9138-9143 (1999) DOI
  87. S. Roszak, J. Leszczynski, The structures, thermodynamics, and nature of interactions of silanum cations shellvated by molecular hydrogen, SiH3(+)(H2)n (n=1-11)., Chem. Phys. Lett. 314 333-340 (1999)
  88. J. Kapała, I. Lisek, S. Roszak, M. Miller, Mass spectrometric and theoretical study of the mixed complex NaNdCl4(g)., Polyhedron 18 2845-2851 (1999)
  89. D. Dai, S. Roszak, K. Balasubramanian, Electronic states of the hafnium trimer (Hf3)., Chem. Phys. Lett. 308 495-502 (1999)
  90. S. Roszak, D. Majumdar, K. Balasubramanian, Theoretical studies of structures and energetics of benzene complex with Nb+ and Nb2+ cations., J. Phys. Chem. 103 5801-5806 (1999)
  91. L. Firlej, B. Kuchta, S. Roszak, NMR study of molecular dynamics in C602([(C6H5)3P]AuCl) crystal., Synth. Metals 94 77-81 (1998)
  92. S. Roszak, H. Chojnacki, The performance of the density functional theory on reaction pathways requiring the multideterminantal description., Comput. Chem. 22 3-6 (1998)
  93. J. Kapała, S. Roszak, I. Lisek, M. Miller, Mass spectrometric and theoretical study of the mixed complex NaCeCl4(g)., Chem. Phys. 238 221-229 (1998)
  94. W. Kuncewicz-Kupczyk, J. Kapała, S. Roszak, M. Miller, The thermodynamic properties of gaseous dimer of CdI2., J. Chem. Phys. 108 7743-7746 (1998)
  95. S. Roszak, K. Balasubramanian, Structural and thermodynamic properties of diyttrium carbides Y2Cn (n=2-8): a theoretical study., J. Phys. Chem. A. 102 6004-6009 (1998)
  96. S. Roszak, K. Balasubramanian, Theoretical Study of the Isomerisation of TaCn+ Reactions., Chem. Phys. Lett. 265 553-560 (1997)
  97. S. Roszak, K. Balasubramanian, Potential energy surfaces for the Ta+ + C2 reaction., J. Chem. Phys. 106 4008-4012 (1997)
  98. S. Roszak, K. Balasubramanian, Stabilities of isomers of LaC12+ and LaC13+., Chem. Phys. Lett. 264 80-84 (1997)
  99. R. Balawender, L. Komorowski, S. Roszak, Acid and basic molecular hardness in LCAO approximation., Int. J. Quantum Chem. 6(3) 499-505 (1997)
  100. S. Roszak, K. Balasubramanian, Theoretical investigation of structural and thermodynamical properties of lanthanum carbides LaCn(n=2-6)., J. Chem. Phys. 106 158-164 (1997)
  101. D. C. Bienko, D. Michalska, S. Roszak, W. Wojciechowski, M. Nowak, L. Lapinski, Infrared matrix isolation and theoretical studies on glutarimide., J. Phys. Chem. A. 101 7834-7841 (1997)
  102. S. Roszak, K. Balasubramanian, Theoretical study of the isomerization of TaCn+ (n=7-13) cations., Chem. Phys. Lett. 265 553-560 (1997)
  103. D. Majumdar, S. Roszak, K. Balasubramanian, Theoretical study of interaction of benzene with Rh+ and Rh2+ catins., J. Chem. Phys. 107 408-414 (1997)
  104. S. Roszak, H. Chojnacki, Efekty reltywistyczne w ukladach atomowych i molekularnych., Wiadomosci Chem. 51 615-622 (1997)
  105. S. Roszak, K. Balasubramanian, Electronic structure and thermodynamic properties of ScC2., J. Phys. Chem. A 101 2666-2669 (1997)
  106. S. Roszak, W. S. Koski, J. J. Kaufman, K. Balasubramanian, Structure and energetics of CF3Cl-CF3Br- and CF3I- radical anions., J. Chem. Phys. 106 7709-7713 (1997)
  107. S. Roszak, A. Rzepiela, The structure, proton affinity, electrostatic properties and its relation to biological activity of cocaine and its derivatives., Comput. Meth. Sci. Technol. 3 55-62 (1997)
  108. W. S. Koski, S. Roszak, J. J. Kaufman, K. Balasubramanian, Potential toxicity of CF3X halocarbons., In Vitro Toxycology 10 455-457 (1997)
  109. S. Roszak, An ab initio configuration interaction study of deprotonation and dehydrogenation pathways of the hydronium cation., Chem. Phys. Lett. 250 187-191 (1996)
  110. D. Dai, S. Roszak, K. Balasubramanian, Theoretical study of potential energy surfaces for interactions of Pd2 with CO., J. Chem. Phys. 104 1471-1476 (1996)
  111. S. Roszak, Theoretical study of properties of H- and NH2- complexes with neutral ammonia solvent molecules., J. Chem. Phys. 105 7569-7572 (1996)
  112. J. J. Kaufman, W. S. Koski, S. Roszak, K. Balasubramanian, Correlation between energetics and toxicities of single-carbon halides., Chem. Phys. 204 233-237 (1996)
  113. S. Roszak, K. Balasubramanian, Electronic structure and thermodynamic properties of YIrC and YIrC2., Chem. Phys. Lett. 254 274-280 (1996)
  114. B. Kuchta, S. Roszak, R. Etters, Solid iodine under pressure. A study of intermolecular interactions., Mol. Phys. Rep. 14 33-39 (1996)
  115. S. Roszak, K. Balasubramanian, Theoretical study of structural and thermodynamic properties of yttrium carbides, YCn (n=2-6)., J. Phys. Chem. 100 8254-8259 (1996)
  116. A. Lewanowicz, S. Roszak, R. Siedlecka, The structural study of beta-amino sulfoxide., Mol. Phys. Rep. 14 9-17 (1996)
  117. S. Roszak, K. Balasubramanian, Electronic structure and thermodynamic properties of LaC2., J. Phys. Chem. 100 11255-11259 (1996)
  118. M. M. Szostak, T. Misiaszek, S. Roszak, Experimental and theoretical studies of vibrational and electronic spectra of the molecule and crystal of p-isopropylphenol., J. Phys. Chem. 99 14992-15003 (1995)
  119. S. Roszak, K. Balasubramanian, Theoretical study of the Diels-Alder reactions of zirconium dimer with ethylene and butadiene., J. Phys. Chem. 99 3487-3492 (1995)
  120. S. Roszak, K. Balasubramanian, Theoretical study of the interaction of benzene with platinum atom and cation., Chem. Phys. Lett. 234 101-106 (1995)
  121. S. Roszak, K. Balasubramanian, A theoretical study of bridged vs atop interactions of Pt2 with CO., J. Chem. Phys. 103 1043-1049 (1995)
  122. S. Roszak, H. Chojnacki, On symmetry-concerted organometallic analogues of the ethylene dimerization., Acta Phys. Polon. A 87 965-969 (1995)
  123. S. Roszak, K. Balasubramanian, Theoretical study of structure and thermodynamic properties of YC2., Chem. Phys. Lett. 246 20-25 (1995)
  124. S. Roszak, K. Balasubramanian, Unresolved mathematical problems in the representation of potential energy surfaces by many-body potentials., J. Math. Chem. 16 217-220 (1994)
  125. S. Roszak, A theoretical study of NO- complexes with neutral water solvent molecules., Chem. Phys. Lett. 221 255-258 (1994)
  126. S. Roszak, K. Balasubramanian, Organometallic analogues of the Diels-Adler reaction: molybdenium dimer + ethylene, molybdenium dimer + butadiene., Inorg. Chem. 33 4169-4172 (1994)
  127. S. Roszak, K. Balasubramanian, Reaction of the copper dimer with ethylene. A theoretical study., Chem. Phys. Lett. 231 18-24 (1994)
  128. S. Roszak, J. J. Kaufman, W. S. Koski, M. Vijayakumar, K. Balasubramanian, Potential energy curves of ground and excited states of tetra halomethanes and the negative ions., J. Chem. Phys. 101 2978-2985 (1994)
  129. M. Krauss, S. Roszak, Excited states in the phenyl radical., J. Mol. Structure (Theochem) 310 155-160 (1994)
  130. A. Laforgue, P. Guerin, S. Roszak, Determination of the correlation effects in molecules using the complete error potential., Theor. Chim. Acta 88 117-129 (1994)
  131. S. Roszak, A. H. Lowrey, W. A. Sokalski, J. J. Kaufman, Usefulness of one electron properties in the study of the nitromethane-to-methylnitrite rearrangement., J. Mol. Graphics 12 207-211 (1994)
  132. S. Roszak, A theoretical study of the N,N-dimethylnitramine structure., J. Mol. Structure (Theochem) 304 269-272 (1994)
  133. S. Roszak, K. Balasubramanian, Potential energy curves for Pt - CO interactions., J. Phys. Chem. 97 11238-11241 (1993)
  134. S. Roszak, M. Vijayakumar, K. Balasubramanian, W. S. Koski, A multireference configuration interaction study of photoelectron spectra of carbon tetrahalides., Chem. Phys. Lett. 208 225-231 (1993)
  135. M. Vijayakumar, S. Roszak, K. Balasubramanian, An efficient relativistic multireference configuration interaction method., Chem. Phys. Lett. 215 87-92 (1993)
  136. S. Roszak, An efficient procedure for calculating the interaction energy in large molecular systems., Chem. Phys. Lett. 201 33-36 (1993)
  137. S. Roszak, K. Balasubramanian, First-principle interatomic potentials for the carbon monoxide - platinum reaction., Chem. Phys. Lett. 212 150-154 (1993)
  138. S. Roszak, K. Balasubramanian, J. J. Kaufman, W. S. Koski, Multireference configuration interaction study of temporary anion states in haloforms., Chem. Phys. Lett. 215 427-432 (1993)
  139. S. Roszak, J. Lipiński, The modified all-valence INDO method with the inclusion of spin-orbit coupling., Int. J. Quantum Chem. 44 831-837 (1992)
  140. M. Krauss, S. Roszak, Calculation of disulfide neutral and anion molecular excitation energies., J. Phys. Chem. 96 8235-8238 (1992)
  141. S. Roszak, W. A. Sokalski, J. J. Kaufman, Correlated molecular and multicenter multipole moments in ground and excited states from multiple reference double-excitation configuration calculations., J. Comput. Chem. 13 944-951 (1992)
  142. S. Roszak, U. Kaldor, D. A. Chapman, J. J. Kaufman, Ab-initio multreference configuration interaction and coupled cluster studies of potential surfaces for proton transfer in (H3N---H---OH2)+., J. Phys. Chem. 96 2123-2129 (1992)
  143. S. Roszak, J. J. Kaufman, Ab-initio multiple reference double-excitation configuration -interaction ground and excited state potential curves for the H2N-NO2 decomposition in nitramine., Chem. Phys. 160 1-9 (1992)
  144. S. Roszak, J. J. Kaufman, Ab initio calculations of the ground-state potential energy surface for the C-F bond decomposition in n-fluoropropane within the method for approximation of the frozen molecular fragment., Int. J. Quantum Chem. 42 917-928 (1992)
  145. S. Roszak, J. J. Kaufman, W. S. Koski, R. D. Barreto, T. P. Fehlner, K. Balasubramanian, Experimental and theoretical studies of photoelectron spectra of oxetane and some of its halogenated methyl derivatives., J. Phys. Chem. 96 7226-7230 (1992)
  146. S. Roszak, K. Strasburger, H. Chojnacki, Quantum-chemical studies of the modification of the inversion-reaction pathway in SH3+ by substitution of hydrogen atoms with lithium atoms., J. Mol. Structure (Theochem) 227 187-191 (1991)
  147. W. A. Sokalski, S. Roszak, Efficient techniques for the decomposition of intermolecular interaction energy at SCF level and beyond., J. Mol. Structure (Theochem) 234 387-400 (1991)
  148. D. A. Chapman, S. Roszak, P. B. Keegstra, P. C. Hariharan, J. J. Kaufman, Ab initio MRD-CI calculations for breaking a chemical bond in a molecule in a crystal or other solid environment. III. Me2N-NO2 decomposition of dimethylnitramine in a large crystalline environment., Int. J. Quantum Chem. 34 541-560 (1991)
  149. S. Roszak, J. J. Kaufman, Ab initio multiple reference double-excitation configuration-interaction ground and excited state potential curves for nitromethane decomposition., J. Chem. Phys. 94 6030-6035 (1991)
  150. S. Roszak, J. J. Kaufman, The ab initio hybrid crystal orbital/molecular cluster approach to study of the electronic structure of molecular crystals and reactions in the solid environment., Int. J. Quantum Chem. 25 619-628 (1991)
  151. W. A. Sokalski, P. B. Keegstra, S. Roszak, J. J. Kaufman, Cumulative atomic multipole moments for molecular crystals from ab-initio crystal orbital wave functions and for molecules in excited states from ab-initio MRD-CI wave functions., Int. J. Quantum Chem. 24 51-63 (1990)
  152. S. Roszak, P. C. Hariharan, J. J. Kaufman, An ab initio method for the approximation of the frozen molecular fragment., J. Comput. Chem. 11 1072-1075 (1990)
  153. S. Roszak, P. C. Hariharan, J. J. Kaufman, W. S. Koski, MRD-CI calculations of proton affinity within the ab initio method for approximation of the frozen molecular fragment., J. Comput. Chem. 11 1076-1079 (1990)
  154. S. Roszak, R. J. Buenker, P. C. Hariharan, J. J. Kaufman, Ab intio MRD CI ground and excited state potential curves for addition of O to H2C=CH2 and oxirane formation and decomposition., Chem. Phys. 147 13-18 (1990)
  155. P. Misiak, M. J. Pyka, S. Roszak, W. A. Sokalski, Student computer laboratory (in Polish)., Zycie Szkoly Wyzszej 11 97-102 (1989)
  156. S. Roszak, P. B. Keegstra, D. W. O'Neal, P. S. Hariharan, J. J. Kaufman, Ab-initio MRD-CI calculations for breaking a chemical bond in a molecule in a crystal or other solid environment. II. H3C-NO2 decomposition of nitromethane in a nitromethane crystal with voids., Int. J. Quantum Chem. 36 353-368 (1989)
  157. U. Kaldor, S. Roszak, P. C. Hariharan, J. J. Kaufman, Multireference coupled cluster and multireference configuration interaction studies of the potential surfaces for deprotonation of NH4+., J. Chem. Phys. 90 6395-6400 (1989)
  158. J. J. Kaufman, S. Roszak, P. C. Hariharan, P. B. Keegstra, A new computational strategy for ab-initio MRD-CI calculations for breaking a chenmical bond in a molecule in a crystal or other chemical environment., Comput. Chem. 13 141-148 (1989)
  159. S. Roszak, P. B. Keegstra, P. S. Hariharan, J. J. Kaufman, Ab-initio MRD-CI calculations for breaking a chemical bond in a molecule in a crystal or other solid environment. I. H3C-NO2 decomposition in nitromethane., Int. J. Quantum Chem. Quantum Chem. Symp. 22 619-653 (1988)
  160. S. Roszak, H. Chojnacki, Configuration interaction formalism for atom-atom systems., Hyperfine Interactions 44 387-390 (1988)
  161. S. Roszak, W. A. Sokalski, Effects of contraction and reduction of basis set size on the He2 interaction energy components., Int. J. Quantum Chem. 34 437-444 (1988)
  162. W. A. Sokalski, S. Roszak, K. Pecul, An efficient procedure for decomposition of the SCF interaction energy into components with reduced basis set dependence., Chem. Phys. Lett. 153 153-159 (1988)
  163. P. Misiak, S. Roszak, W. A. Sokalski, Microcomputer laboratory for biotechnology undergraduates (in Polish), Sci. Papers Inst. Inorg. Chem. Met. Rare Elements Tech. Univ. Wroclaw 58 271-274 (1988)
  164. S. Roszak, H. Chojnacki, Molecular relativistic Hartree-Fock-Roothan calculations within the modified hydrogen-like basis set., Acta Phys. Polon. A73 627-630 (1988)
  165. J. J. Kaufman, P. C. Hariharan, S. Roszak, H. M. van, Ab-initio MRD-CI calculations on a C-NO2 decomposition. Pathway of nitrobenzene., J.Computational Chem. 8 736-743 (1987)
  166. J. J. Kaufman, P. C. Hariharan, S. Roszak, P. B. Keegstra, Ab initio MRD-CI calculations on protonated cyclic ethers. I: Protonation pathways involve multipotential surfaces, II: Differences from SCF in dominant configurations upon opening non-protonated oxirane rings, Int. J. Quantum Chem. Quantum Biol. Symp. 14 37-46 (1987)
  167. W. A. Sokalski, S. Roszak, Basis set extension effects on the He2 interaction energy components., Int. J. Quantum Chem. 32 279-293 (1987)
  168. J. Leszczynski, S. Roszak, A. Nowek, Towards all-valence, semiempirical, quasi-relativistic, molecular orbital method., Materials Sci. 12 15-20 (1986)
  169. S. Roszak, H. Chojnacki, imple two-dimensional representation of molecular electron densities, Sci. Papers Inst. Inorg. Chem. Met. Rare Elements Tech. Univ. Wroclaw 55 282-286 (1986)
  170. S. Roszak, W. A. Sokalski, P. C. Hariharan, J. J. Kaufman, Procedure supplementing SCF interaction energies by dispersion term evaluated in dimer basis set within variation-perturbation approach., Theor. Chim. Acta 70 81-88 (1986)
  171. J. J. Kaufman, P. C. Hariharan, S. Roszak, P. B. Keegstra, Ab-initio electrostatic molecular potential contour maps for initiation step and ab-initio MRD-CI calculations for propagation step of cationic polymerization of oxetanes., Makromol. Chem., Macromol .Symp. 6 315-330 (1986)
  172. W. A. Sokalski, A. H. Lowrey, S. Roszak, V. Lewchenko, J. Blaisdell, P. C. Hariharan, J. J. Kaufman, Nonempirical atom-atom potentials for main components of intermolecular interaction energy., J. Comput. Chem. 7 693-700 (1986)
  173. J. Leszczynski, S. Roszak, Theoretical Formulas for Resonance Integrals Valid for All-Valence ZDO-type Qasi-Relativistic Methods, Material Science 11 43-50 (1985)
  174. H. Chojnacki, S. Roszak, Hartree-Fock molecular orbital formalism for atom-antiatom systems., Acta Phys. Polon. A67 811-814 (1985)
  175. J. Leszczynski, S. Roszak, Theoretical formulas for resonance integrals valid for all-valence ZDO-type quasi-relativistic methods, Materials Sci. 11 43-50 (1985)
  176. A. Laforgue, S. Roszak, M. Saute, Correlation par la seconde quantification d`un modele monoelectronique a determinants multiples., Compt. Rend. Acad. Sci. Paris 299 229-232 (1984)
  177. W. A. Sokalski, S. Roszak, P. C. Hariharan, J. J. Kaufman, Nonempirical atom-atom potentials and their applications., Materials Sci. 20 487-490 (1984)
  178. E. Galera, U. Walkowiak, S. Roszak, A. Zabża, A lanthanide-induced shift investigation of the conformation of pseudoionone and its derivatives in solution., J. Mol. Struct. 101 287-296 (1983)
  179. A. Laforgue, S. Roszak, Notion de force de correlation., Compt. Rend. Acad. Sci. Paris 297 459-462 (1983)
  180. A. Laforgue, S. Roszak, Un modele de l`approche d`un acide et d`une base de Lewis., Compt. Rend. Acad. Sci. Paris 297 839-842 (1983)
  181. W. A. Sokalski, S. Roszak, P. C. Hariharan, J. J. Kaufman, Improved SCF interaction energy decomposition scheme corrected for basis set superposition effect., Int. J. Quantum Chem. 23 847-854 (1983)
  182. W. A. Sokalski, S. Roszak, A. H. Lowrey, P. C. Hariharan, W. S. Koski, J. J. Kaufman, R. S. Miller, Crystal structure studies using ab-initio potential functions from partitioned ab-initio MODPOT/VRDDO SCF energy calcula˙ions. I. N2 and CO2 test cases. II. Nitromethane, CH3NO2., Int. J. Quantum Chem. Quantum Chem. Symp. 17 375-391 (1983)
  183. S. Roszak, H. Chojnacki, Verfahren zur einfachen Darstellung der molekularen Elektronendichte., Chimica Didactica 7 255-256 (1981)
  184. S. Roszak, H. Chojnacki, Formulation of the LCAS MS SCF method within the Gaussian basis set., Int. J. Quantum Chem. 18 64-71 (1980)

Tematy prac dyplomowych i badawczych (Research topics for students)

  1. Badania teoretyczne wiązań wodorowych z deficytem elektronów.
  2. Badania teoretyczne właściwości strukturalnych i termodynamicznych kompleksów (H2S)n.
  3. Układ okresowy cząsteczek dwuatomowych.