Prof. Jan Cz. Dobrowolski - Pubications

Book chapters

5)  Jan Cz. Dobrowolski, Vibrational Spectroscopy as a Tool to Investigate Carotenoids, in Carotenoids: Nutrition, Analysis, and Technology, First Edition. Edited by Agnieszka Kaczor and Malgorzata Baranska. © 2016 John Wiley & Sons, Ltd. Published 2016 by John Wiley & Sons, Ltd.

4)  Malgorzata Baranska, Jan Cz. Dobrowolski, Grzegorz Zajac, In Situ Studies of Carotenoids in Plants and Animals, in Carotenoids: Nutrition, Analysis, and Technology, First Edition. Edited by Agnieszka Kaczor and Malgorzata Baranska. © 2016 John Wiley & Sons, Ltd. Published 2016 by John Wiley & Sons, Ltd.

3)  Jan Cz. Dobrowolski, Piotr F. J. Lipiński, Joanna E. Rode, Joanna Sadlej Chapter 5 α-Amino Acids In Water: A Review of VCD and ROA Spectra pp. 83-159 in M. Baranska (ed.), Optical Spectroscopy and Computational Methods in Biology and Medicine, Challenges and Advances in Computational Chemistry and Physics 14, DOI 10.1007/978-94-007-7832-0_5, © Springer Science+Business Media Dordrecht 2014

2)  Jan Cz. Dobrowolski, Joanna E. Rode, Joanna Sadlej, Chapter 15: VCD Chirality Transfer: A New Insight into the Intermolecular Interactions, pp. 451-477 in Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends, J. Leszczynski and M.K. Shukla (eds.) © Springer Science+Business Media B.V. 2012.

1)  Jan Cz. Dobrowolski, Absorption Molecular Spectrometry, Chapter in Polish Pharmacopoeia 1999

 Publications

179) Joanna E. Rode, Jan Cz. Dobrowolski, Krzysztof Lyczko, Aleksandra Wasiewicz, Dorota Kaczorek, Robert Kawęcki, Grzegorz Zając, Małgorzata Baranska, A Chiral Thiophene Sulfonamide – a Challenge for VOA Calculations, J. Phys. Chem. A, 000(2017)000-000.

178) Sławomir Ostrowski, Agnieszka Majkowska-Pilip, Aleksander Bilewicz, Jan Cz. Dobrowolski, On AunAt clusters as potential astatine carriers, RSC Adv., 7(2017) 35854-35857.

177) Małgorzata Jarończyk, Piotr F. J. Lipiński, Jan Cz. Dobrowolski, Joanna Sadlej, The FMO analysis of the molecular interaction of fentanyl derivatives with the μ-opioid receptor, Chem. Papers,  71(2017)1429-1443

176) Attila Kovacs, Jan Cz. Dobrowolski ,Sławomir Ostrowski, Joanna E. Rode, Benchmarking density functionals in conjunction with Grimmes dispersion correction for noble gas dimers(Ne2,Ar2,Kr2,Xe2,Rn2), Int. J. Quantum Chem. 117(2017)e25358

175) Karol Hęclik, Jan Cz.Dobrowolski, On the non-additivity of the substituent effect in homo-disubstituted pyridines, J. Phys. Org. Chem.,30(2017)e3656.

174) Katarzyna Łuczyńska Kacper Drużbicki, Krzysztof Lyczko, Jan Cz.Dobrowolski, Structure-Spectra Correlations in Anilate Complexes with Picolines, Crystal Growth & Design, 16 (2016) 6069-6083

173) Jan Cz. Dobrowolski, M. H. Jamroz, P. F. J. Lipinski, On Chiral Graph Topological Indices of alpha-Amino Acids, MATCH. Commun.Math. Comput. Chem. 76 (2016) 401-418

172) Piotr F. J. Lipiński, Jan Cz. Dobrowolski, Substituent effect in theoretical ROA spectra, RSC Adv. 2016(6) 40760-40764

171) Piotr F Lipiński, Małgorzata Jarończyk, Sławomir Ostrowski, Jan Cz. Dobrowolski, Joanna Sadlej, Conformation of six fentanyls revisited, Comput. Theor. Chem., 1086 (2016) 18–24

170) Joanna E. Rode, Jerzy Narbutt, Marta K. Dudek, Sławomir Kaźmierski, Jan Cz.Dobrowolski, On the conformation of the actinide-selective hydrophilic SO3-Ph-BTP ligand in aqueous solution. A computational study. J. Mol.Liquids, 219(2016) 224-231.

169) Jan Cz. Dobrowolski, Piotr F. J. Lipiński, On splitting of the NICS(1) magnetic aromaticity index, RSC Adv., 2016, 6, 23900-23904

168) Grzegorz Zajac, Agnieszka Kaczor, Szymon Buda, Jacek Mlynarski, Jadwiga Frelek, Jan Cz. Dobrowolski, Malgorzata Baranska, Prediction of ROA and ECD Related to Conformational Changes of Astaxanthin Enantiomers, J. Phys Chem. B, 119(2015) 12193−12201.

167) Grażyna Karpińska, Jan Cz. Dobrowolski, On the 6- and 7-substituted chromone system. A computational study. Comput. Theor. Chem. 1067(2015)158-163.

166) Katarzyna Łuczyńska, Kacper Drużbicki, Krzysztof Łyczko, Jan Cz. Dobrowolski, Experimental (X-Ray, IR, RS, INS, THz) and Solid-State DFT Study on (1:1) Co-crystal of Bromanilic Acid and 2,6-Dimethylpyrazine, J. Phys. Chem. B, 119(2015)6852-6872.

165) Michał H. Jamróz, Sławomir Ostrowski, Jan Cz. Dobrowolski, Facilitation of the PED analysis of large molecules by using global coordinates, Spectrochimica Acta A, 149(2015)463-467.

164) Jan Cz. Dobrowolski, Sławomir Ostrowski, On the HOMA index of some acyclic and conducting systems, RSC Adv. 5 (2015) 9467–9471

163) Katarzyna M. Marzec, Kamila Kochan, Andrzej Fedorowicz, Agnieszka Jasztal, Katarzyna Chruszcz-Lipska, Jan Cz. Dobrowolski, Stefan Chlopicki, Malgorzata. Baranska, Raman microimaging of murine lungs: insight into the vitamin A content, Analyst, 140 (2015) 2171-2177.

162) Andrzej Mazurek, Jan Cz. Dobrowolski,On the Incorporation Effect of the Ring-Junction Heteroatom. The sEDA(III) and pEDA(III) Descriptors, J. Phys. Org. Chem., 28(2015)290-297.

161) Jan Cz. Dobrowolski, The Chiral Graph Theory, MATCH Commun. Math. Comput. Chem. 73(2015)347-374

160) Grażyna Karpińska, Jan Cz. Dobrowolski, On Tautomerism of 1,2,4-Triazol-3-ones, Comput. Theor. Chem. 1052(2015)58-67.

159) Grzegorz Zając, Agnieszka Kaczor, Katarzyna Chruszcz Lipska,  Jan Cz. Dobrowolski, Małgorzata Baranska, Bisignate resonance Raman optical activity: a pseudo breakdown of the Single Electronic State model of RROA?, J. Raman Spectr. 45 (2014) 859–862.

158) Piotr F. J. Lipiński, Jan Cz. Dobrowolski, Local chirality measures in QSPR: IR and VCD spectroscopy, RSC Adv., 4(2014)47047 - 47055

157) Sławomir Ostrowski, Jan Cz. Dobrowolski, What does the HOMA index really measure?, RSC Adv., 4 (2014) 44158–44161

156) Piotr F. J. Lipiński, Jan Cz. Dobrowolski, Substituent effect in theoretical, VCD spectra, RSC Adv., 4 (2014) 27062 - 27066.

155) Karol Hęclik, Barbara Dębska, Jan Cz. Dobrowolski, On the non-additivity of the substituent effect in ortho-, meta- and para-homo-disubstituted benzenes, RSC Adv., 4(2014)17337-17346.

154) Joanna E. Rode, Jan Cz. Dobrowolski, Joanna Sadlej, Prediction of L-Methionine VCD Spectra in the Gas Phase and Water Solution, J. Phys. Chem.B, 117 (2013) 14202-14214.

153) Marek Graff, Jan Cz. Dobrowolski, On Tautomerism of Diazinones, Comput. Theor. Chem. 1026(2013)55-64.

152) Sławomir Ostrowski, Michał H. Jamróz, Jan Czeslaw Dobrowolski, On Stability, Chirality Measures, and Theoretical VCD Spectra of the Heterofullerenes C69X (X = B, Si, Ge, N, P, As), Tetrahedron: Asymmetry, 24 (2013) 1097–1109.

151) Andrzej Mazurek, Jan Cz. Dobrowolski, The sEDA(=) and pEDA(=) Descriptors of the Double Bonded Substituent Effect, Org. Biomol. Chem. 11(2013)2997–3013.

150) Maciej Roman, Agnieszka Kaczor, Jan Cz. Dobrowolski, Malgorzata Baranska, Structural Changes of β-Carotene and Some Retinoid Pharmaceuticals Induced by Environmental Factors, J. Mol. Struct. 1037(2013)99-108.

149) Grażyna Karpińska, Jan Cz. Dobrowolski, On constitutional isomers and tautomers of oxadiazolones and their mono- and disulfur analogues (C2H2N2XY; X,Y=S,O), Comp. Theor. Chem., 1005(2013)35-45.

148) Małgorzata Barańska, Maciej Roman, Jan Cz. Dobrowolski, Hartwig Schulz, Rafał Barański, Recent Advances in Raman Analysis of Plants: Alkaloids, Carotenoids, and Polyacetylenes, Cur. Anal. Chem. 9(2013)99-118.

147) Joanna E. Rode, Michał H. Jamróz, Joanna Sadlej, Jan Cz. Dobrowolski, On VCD Chirality Transfer in EDA Complexes. A Prediction for the Quinine•••BF3 System, J. Phys. Chem. A, 150(2012)7916-7926.

146) Michał H. Jamróz, Joanna E. Rode, Sławomir Ostrowski, Piotr F. J. Lipiński, Jan Cz. Dobrowolski, Chirality Measures of α-Amino Acids, J. Chem. Inform. Model., 52(2012)1462-1479.

145) Grażyna Karpińska, Aleksander P. Mazurek, Jan Cz. Dobrowolski, On Substituent Effect on the Benzodiazepinone System, Comput. Theoret. Chem., 993(2012)13-19.

144) Michał K. Cyrański, Michał H. Jamróz, Anna Ryguła, Jan Cz. Dobrowolski, Łukasz Dobrzycki, Malgorzata Baranska, On Two Alizarin Polymorphs, CrystEngComm, 14(2012)3667-3676.

143) Marta K. Jamróz, Michał H. Jamróz, Jan Cz. Dobrowolski, Jan A. Gliński, Michał Gleńsk,One new and six known triterpene xylosides from Cimicifuga racemosa: FT-IR, Raman and NMR studies and DFT calculations, Spectrochimica Acta Part A, 93 (2012) 10-18.

142) Andrzej Mazurek, Jan Cz. Dobrowolski, On Heteroatom Incorporation Effect on σ- and π-electron Systems. The sEDA(II) and pEDA (II) Descriptors, J. Org. Chem. 77(2012)2608-2618.

141) Joanna E. Rode, Jan Cz. Dobrowolski, On Chirality Transfer in Electron-Donor-Acceptor Complexes. A Prediction for the Sulfinimine•••BF3 System, Chirality, 24 (2012) 5-16.

140) Sławomir Ostrowski, Michał H. Jamróz, Joanna E. Rode, Jan Cz. Dobrowolski, On Stability, Chirality Measures, and Theoretical VCD Spectra of the Chiral C58X2 Fullerenes (X=N, B), J. Phys. Chem. A, 116 (2012) 631–643

139) Małgorzata Barańska, Jan Cz. Dobrowolski, Agnieszka Kaczor, Katarzyna Chruszcz-Lipska, K. Gorz, Tobacco alkaloids analyzed by Raman spectroscopy and DFT calculations, J. Raman. Spectr. 43(2012)1065-1073

138) Sławomir Ostrowski, Małgorzata E. Jamróz, Jan Cz. Dobrowolski, Formation of heavy adducts in esterification of acrylic acid. A DFT study, Comput. Theoret. Chem., 974 (2011) 100-108.

137) Małgorzata Jarończyk, Jan Cz. Dobrowolski, The 1-Deazapurine Derivatives, Tautomerism, Substituent Effect, and Aromaticity. A computational Study, Comput. Theoret. Chem., 974 (2011)9-15.

136) Maciej Roman, Jan Cz. Dobrowolski, Małgorzata Baranska, Rafał Baranski, Spectroscopic Studies on Bioactive Polyacetylenes and Other Plant Components in Wild Carrot Root, J. Nat. Prod., 74 (2011) 1757–1763.

135) Grażyna Karpinska, Aleksander P. Mazurek, Jan Cz. Dobrowolski, Hydroxyquinolines: constitutional isomers and tautomers, Comput. Theoret. Chem., 972 (2011) 48–56.

134) Joanna E. Rode, Jan Cz. Dobrowolski, Joanna Sadlej, Phenylisoserine in the gas-phase and water: Ab initio studies on neutral and zwitterion conformers, J. Mol. Model., 17(2011)961–970.

133) Maciej Roman, Jan Cz. Dobrowolski, Małgorzata Baranska, Theoretical modeling of molecular spectra parameters of disubstituted diacetylenes, J. Chem. Inform. Model., 51(2011)283–295.

132) Marta K. Jamróz, Michał H. Jamróz, Jan Cz. Dobrowolski, Jan A. Gliński, Matthew H. Davey, Iwona Wawer, Novel and unusual triterpene from Black Cohosh. Determination of structure of 9,10-seco-9,19-cyclolanostane xyloside (cimipodocarpaside) by NMR, IR and Raman spectroscopy and DFT calculations, Spectrochim. Acta A, 78 (2011) 107–112.

131) Jan Cz. Dobrowolski, Joanna E. Rode, Joanna Sadlej, Ab initio simulations of the NMR spectra of ß-alanine conformers, Comput. Theor. Chem., 964(2011)148-154.

130) Magda Jezierska-Zięba, Joanna E. Rode, Michał Fedoryński, Jacek Cybulski, Jan Cz. Dobrowolski, Computational study of structure of a catalyst for Darzens asymmetric synthesis, J. Mol. Struct. (Theochem), 947(2010)101-106.

129) Jan Cz. Dobrowolski, Michał H. Jamróz, Robert Kołos, Joanna E. Rode, Michał K. Cyrański, Joanna Sadlej, IR low-temperature matrix, X-ray and ab initio study on L-isoserine conformations, Phys. Chem. Chem. Phys., 12(2010) 10818–10830.

128) Grażyna Karpińska, Aleksander P. Mazurek, Jan Cz. Dobrowolski, On tautomerism and substituent effect in 8-hydroxyquinoline-derived medicine molecules, J. Mol. Struct. (Theochem), 961 (2010) 101-106

127) Sławomir Ostrowski, Jan Cz. Dobrowolski, Mechanism of alkylation of toluene by etene over Na atoms and Na2 molecules, A DFT study. J. Mol. Struct. (Theochem), 941(2010)102-106.

126) Joanna Sadlej, Jan Cz. Dobrowolski, Joanna E. Rode, VCD spectroscopy as a novel probe for chirality transfer in molecular interactions, Chem. Soc. Rev., 39(2010) 1478–1488.

125) Robert Kołos, Marcin Gronowski, Jan Cz. Dobrowolski, Prospects for the detection of interstellar cyanovinylidene, Astrophys. J. 701 (2009) 488-492.

124) Sławomir Ostrowski, Robert Brzozowski, Paweł Oracz, Zygmunt Bujnowski, Jan Cz. Dobrowolski, Equilibrium mixture of the triisopropylbenzenes. A combined experimental and DFT study. Catal. Commun., 10 (2009) 1595–1598.

123) Wojciech P. Ozimiński, Jan Cz. Dobrowolski, On the Substituent Effect. The Natural Population Analysis Approach, J. Phys. Org. Chem. 22(2009)769-778.

122) Michał H. Jamróz, Małgorzata E. Jamróz, Joanna E. Rode, Elżbieta Bednarek, Jan Cz. Dobrowolski, Interpretation of Vibrational and NMR Spectra of Allyl Acrylate. An Evidence for Several Conformers, Vib. Spec. 50 (2009) 231–244.

121) Jan Cz. Dobrowolski, On Homology Relation between Chemical Molecules, Croatica Chemica Acta, 82(2009)649-661.

120) Sławomir Ostrowski, Jan Cz. Dobrowolski, Side-chain alkylation of toluene with propene over a basic catalyst. A DFT study. J. Mol. Catal., A. Chemical, 293(2008)86-96.

119) Jan Cz. Dobrowolski, Michał H. Jamróz, Robert Kołos, Joanna E. Rode, Joanna Sadlej, IR low-temperature matrix and ab initio study on ß-alanine conformers, ChemPhysChem., 9(2008) 2042-2051.

118) Jan Cz. Dobrowolski, Sławomir Ostrowski, Robert Kołos, Michał H Jamróz, Ar-Matrix IR Spectra of 2-Propanol and its OD, D7 and D8 Isotopologues, Vib. Spec., 48(2008)82-91.

117) Grażyna Karpińska, Jan Cz. Dobrowolski, On tautomeric equilibria in the guanazole molecule. A DFT study, J. Mol. Struct. (Theochem), 853(2008)7-17.

116) Małgorzata Jarończyk, Jan Cz. Dobrowolski, On Isomers and Tautomers of Nitro 1-deazapurine. A DFT Study, J. Mol. Struct. (Theochem), 858(2008)77-84.

115) Magdalena Jezierska-Zięba, Joanna E. Rode, Michał Fedoryński, Jacek Cybulski, Krzysztof Bajdor, Jan Cz. Dobrowolski, A DFT modelling of the Darzens reaction, J. Mol. Struct. (Theochem), 849(2008)1-7.

114) Joanna E. Rode, Jan Cz. Dobrowolski, Variation of BCP ellipticities in the course of the pericyclic and pseudopericyclic [2 + 2] cycloaddition reactions of cumulenes, Chem. Phys. Lett., 449 (2007) 240–245.

113) Roch Kazimierczuk, Tomasz Woźniewski, Marek Borowiak, Elżbieta Zimnicka, K. Zwoliński, Zbigniew Rogulski, A. Trzeciak, Sławomir Ostrowski, Jan Cz. Dobrowolski, W. Skupński,Formation of acetaldehyde via photocarbonylation of methane with CO, Tetrahedron Lett., 48(2007)7046-7048.

112) Joanna Sadlej, Jan Cz. Dobrowolski, Joanna E. Rode, Michał H. Jamróz, Density Functional Theory Study on Vibrational Circular Dichroism as a Tool for Analysis of Intermolecular Systems: (1:1) Cysteine-Water Complex Conformations, J. Phys. Chem. A, 113(2007)10703-10711.

111) Wojciech P. Ozimiński, Piotr Garnuszek, Elżbieta Bednarek, Jan Cz. Dobrowolski, The Pt(II) and Pt(IV) Complexes with Histamine, Inorg. Chim. Acta, 360(2007)1902-1914.

110) Jan Cz. Dobrowolski, Joanna E. Rode, Joanna Sadlej, Cysteine conformations revisited, J. Mol. Struct. (Theochem), 810(2007)129–134.

109) Jan Cz. Dobrowolski, Michał H. Jamróz, Robert Kołos, Joanna E. Rode, Joanna Sadlej, Theoretical prediction and the first IR-matrix observation of several L-cysteine molecule conformers, ChemPhysChem., 8(2007)1085-1094.

108) Małgorzata E. Jamróz, Małgorzata Jarosz, Janina Witowska-Jarosz, Elżbieta Bednarek, Witold Tęcza, Michał H. Jamróz, Jan Cz. Dobrowolski, Jacek Kijeński, Mono-, di-, and tri-tertbutyl ethers of glycerol. A molecular spectroscopic study., Spectrochim. Acta, A., 67(2007)980-988.

107) Sławomir Ostrowski, Jan Cz. Dobrowolski, Jacek Kijeński, Alkylation of the toluene methyl group. A DFT study., Catal. Commun. 8(2007)1354-1360.

106) Joanna Sadlej,Jan Cz. Dobrowolski,Joanna E. Rode,Michał H. Jamróz, DFT study of vibrational circular dichroism spectra of D-lactic acid-water complexes, Phys. Chem. Chem. Phys., 8(2006)101-113.

105) Joanna E. Rode, Jan Cz. Dobrowolski, The Reaction Paths of the [2+2] Cycloaddition of the X=C=Y Molecules (X, Y=S or O or CH2). An ab Initio Study, J. Phys. Chem. A, 110(2006)207-218.

104) Joanna E. Rode, Jan Cz. Dobrowolski, An ab Initio Study on the Allene-Isocyanic Acid and Ketene-Vinylimine [2+2] Cycloaddition Reactions Paths, J. Phys. Chem. A, 110(2006)3723-3737.

103) Michał H. Jamróz, Jan Cz. Dobrowolski, Robert Brzozowski,Vibrational Modes of 2,6-, 2,7-, and 2,3-Diisopropylnaphthalene. A DFT Study, J. Mol. Struct., 787(2006)172-183.

102) Jan Cz. Dobrowolski, Robert Kawęcki, Interaction of sulfinimines with boron trifluoride. A theoretical study, J. Mol. Struct., 734(2005)235-239.

101) Jan Cz. Dobrowolski, Joanna E. Rode, Robert Kołos, Michał H. Jamróz, Krzysztof Bajdor, Aleksander P. Mazurek, Ar-matrix IR Spectra of 5-Halouracils Interpreted by Means of DFT Calculations, J. Phys. Chem., 109(2005)2167-2182.

100) Wojciech P. Ozimiński, Jan Cz. Dobrowolski, On tautomerism, planarity, and vibrations of phospholes, Chem. Phys., 313(2005)123-132.

99) Małgorzata Jarończyk, Jan Cz. Dobrowolski, Aleksander P. Mazurek, Tautomerism of 1,3-diphospholes. A DFT study, Chem. Phys. Lett., 406(2005)173-178.

98) Sławomir Ostrowski, Jan Cz. Dobrowolski, Jacek Kijeński, Vibrational Spectra of Isopropyl Alcohol Interacting with Metal Oxides. A DFT Study. J. Mol. Struct., 744-747(2005)893-900.

97) Joanna E. Rode, Ewa D. Raczyńska, Elżbieta Górnicka, Jan Cz. Dobrowolski, Low inversion energy barrier of cytisine NH group - an expanation for the FT-IR signals splitting, J. Mol. Struct., 749(2005)51-59.

96) Jan Cz. Dobrowolski, Aleksander P. Mazurek, Model Carbyne vs. Ideal and DNA Catenanes, J. Chem. Inf. Model., 45(2005)1030-1038.

95) Michał H. Jamróz, Robert Brzozowski, Jan Cz. Dobrowolski, Search for IR spectral features of less-abundant diisopropylnaphthalenes based on comparison of theoretical and experimental spectra, Spectrochim. Acta A. Mol. Biomol. Spectr., 60(2004)371-375.

94) Małgorzata Jarończyk, Jan Cz. Dobrowolski, Aleksander P. Mazurek, Theoretical studies on tautomerism and IR spectra of pyrazole derivative. J. Mol. Struct. (Theochem), 673(2004)17-28.

93) Wojciech P. Ozimiński, Jan Cz. Dobrowolski, Aleksander P. Mazurek, DFT studies on tautomerism of C5-substituted 1,2,4-triazoles, J. Mol. Struct. (Theochem), 680(2004)107-115.

92) Elżbieta Górnicka, Joanna E. Rode, Ewa D. Raczyńska, Beata Dasiewicz, Jan Cz. Dobrowolski, Experimental (FT-IR and Raman) and theoretical (DFT) studies on the vibrational dynamics in cytisine, Vib. Spectry., 36(2004)105-115.

91) Jan Cz. Dobrowolski, Joanna Sadlej, Aleksander P. Mazurek, An ab initio study on monocyclic ß-lactam antibiotics, J. Mol. Struct. (Theochem), 684(2004)181-186.

90) Sławomir Ostrowski, Jan Cz. Dobrowolski, Michał H. Jamróz, Robert Brzozowski, Equilibrium mixture of the diisopropylbenzenes: A DFT study, Catal. Commun., 5(2004)733-737.

89) Jan Cz. Dobrowolski, Węzły i sploty DNA, Polimery 48(2003)3-15.

88) Grażyna Karpińska, Jan Cz. Dobrowolski, Aleksander P. Mazurek, Theoretical Studies on Conformation and Tautomerism of Cimetidine Molecule, J. Mol. Struct., 645(2003)37-43.

87) Robert Kołos, Jan Cz. Dobrowolski, HCNCC-the possible isomer of cyanoacetylene, Chem. Phys. Lett., 369(2003)75-79.

86) Jerzy Cioslowski, Jan Cz. Dobrowolski, Structural Dependence of Thermodynamic Stability of Unbranched Catacondensed Benzenoid Hydrocarbons, Chem. Phys. Lett., 371(2003)317-320.

85) Jan Cz. Dobrowolski, Aleksander P. Mazurek, Model Carbyne Knots vs. Ideal Knots, J. Chem. Inf. Comp. Sci., 43(2003)861-869.

84) Jan Cz. Dobrowolski, On Theoretical VCD, IR, and Raman Spectra of (+)-Hexahelicene in the ν(C-H) Region, J. Mol. Struct., .651-653(2003)607-614.

83) Elżbieta Bednarek, Jan Cz. Dobrowolski, Krystyna Kamieńska-Trela, Theoretical and Experimental 1H, 13C, and 15N NMR Spectra of Monomethyl Substituted Tetramethyl 9aH- or 4H-Quinolizine-1,2,3,4-tetracarboxylate, J. Mol. Struct., 651-653(2003)719-727.

82) Hanna Kruszewska, Urszula Chmielowiec, Elżbieta Bednarek, Janina Witowska-Jarosz, Jan Cz. Dobrowolski, Aleksandra Misicka, Spectroscopic identification of AZT derivative obtained from biotransformation of AZT by Stenotrophomonas maltophilia, J. Mol. Structure., 651-653(2003)645-650.

81) Joanna E. Rode, Jan Cz. Dobrowolski, Density functional IR, Raman, and VCD spectra of halogen substituted ß-lactams, J. Mol. Struct., 651-653(2003)705-717.

80) Wojciech P. Ozimiński, Jan Cz. Dobrowolski, Aleksander P. Mazurek, DFT studies on tautomerism of C5-substituted 1,2,3-triazoles, J. Mol. Struct., 651-653(2003)697-704.

79) Jan Cz. Dobrowolski, On the Classification of Topological Isomers: Knots, Links, Rotaxanes, etc., Croat. Chem. Acta., 76(2003)145-152.

78) Piotr Koczoń, Jan Cz. Dobrowolski, Włoodzimierz Lewandowski, Aleksander. P. Mazurek, Expeimental and theoretical IR and Raman spectra of picolinic, nicotinic, and isonicotinic acids, J. Mol. Struct., 655(2003)89-95.

77) Joanna E. Rode, Jan Cz. Dobrowolski, Chiral Allenes: Theoretical VCD and IR Spectra, J. Mol. Struct. (Theochem), 635(2003)151-159.

76) Małgorzata E. Jamróz, Sławomir Gałka, Jan Cz. Dobrowolski, On Dicyclopentadiene Isomers, J. Mol. Struct. (Theochem), 634(2003)225-233.

75) Joanna E. Rode, Jan Cz. Dobrowolski, VCD technique in determining itermolecular H-bond geometry. A DFT study, J. Mol. Struct. (Theochem), 637(2003)81-89.

74) Jan Cz. Dobrowolski, Joanna Sadlej, Aleksander P. Mazurek, The model monobactam and nocardicin - an ab initio calculations, J. Mol. Struct. (Theochem), 638(2003)229-234.

73) Robert Brzozowski, Jan Cz. Dobrowolski, Michał H. Jamróz, Theoretical Estimation of Isomeric Composition of Cymenes in Equilibrium Mixture, Catal. Commun., (2002)141-144.

72) Jan Cz. Dobrowolski, On the Belt and Moebius Isomers of the Coronene Molecule, J. Chem. Inf. Comp. Sci. 42(2002)490-499.

71) Michał H. Jamróz, Jan Cz. Dobrowolski, Theoretical IR Spectra and Stability of Carbamic Acid Complexes, Vib. Spectry., 29(2002)217-221.

70) Jan Cz. Dobrowolski, Robert Kołos, Joanna Sadlej, Aleksander P. Mazurek,Theoretical and IR-matrix isolation studies on the urea and urea-D4, -13C, and -1,3-15N2 substituted molecules, Vib. Spectry., 29(2002)261-282.

69) Joanna E. Rode, Jan Cz. Dobrowolski, Theoretical Studies on the Oxetane···HCl and Thietane···HCl Complexes, Chem. Phys. Lett., 360(2002)123-132.

68) Joanna E. Rode, Jan Cz. Dobrowolski, Marek A. Borowiak, Aleksander P. Mazurek, Theoretical Study on Stability and Spectra of Cycloaddition Products: Methylene-b-Lactams Isomers, PhysChemChemPhys., 4(2002)3948-3958.

67) Michał H. Jamróz, Jan Cz. Dobrowolski, Joanna E. Rode, Marek A. Borowiak, Comparison of calculated structural parameters and infrared spectra with experimental data for dimeric dibenzyl carbamic acid, J. Mol. Struct. (Theochem), 618 (2002)101-108.

66) Jan Cz. Dobrowolski, Nina Sadlej-Sosnowska, Marek Tychmanowicz, Family of the estradiol optical isomers - can they all exist?, J. Mol. Struct., 618(2002)109-116.

65) Nina Sadlej-Sosnowska, Jan Cz. Dobrowolski, Wojciech Oziminski, Aleksander P. Mazurek, On the conformation and hydrogen bonding in the vigabatrin amino acid, J. Phys. Chem.A, 106(2002)10554-10562.

64) Joanna E. Rode, Jan Cz. Dobrowolski, Zofia Rzączyńska, DFT conformation and IR spectra of 1,1-dicarboxycyclobutane, J. Mol. Struct., 642(2002)147-156.

63) Elżbieta Bednarek, Jan Cz. Dobrowolski, Aleksander P. Mazurek, NMR Studies on Three Optical Active Drug Molecules, Acta Pol. Pharm. - Drug Res., 58(2001)9-16.

62) Elżbieta Bednarek, Wojciech Bocian, Jan Cz. Dobrowolski, Lech Kozerski, Nina Sadlej-Sosnowska, Jerzy Sitkowski, Conformation of Naproxen Anion Studied by 1H NMR and Theoretical Methods, J. Mol. Struct., 559(2001)369-377.

61) Marek A. Borowiak, Michał H. Jamróz, Jan Cz. Dobrowolski, Krzysztof Bajdor, Jan K. Kazimirski, Joelle Mascetti, Eugenio Quaranta, Immacolata Tomassi, Michele Aresta, Application of the impulse-oscillation model for modelling the formation of peroxocarbonates via carbon dioxide reaction with dioxygen transition metal complexes. A comparison with the experimental results obtained for Rh(η2-O2)ClP3 [P=phosphane ligand], J. Mol. Catal. A: Chemical., 165(2001)45-54.

60) Anna A. Strzelczyk, Jan Cz. Dobrowolski, Aleksander P. Mazurek, On the conformation of the biotin molecule, J. Mol. Struct. (Theochem), 541(2001)283-290.

59)   Piotr Garnuszek, Jan Cz. Dobrowolski, Jerzy Sitkowski, Elżbieta Bednarek, Aleksander P. Mazurek, Experimental and Theoretical Studies on Mono-Iodohistamine Molecule, J. Mol. Struct., 565-566(2001)361-367.

58) Robert Brzozowski, Jan Cz. Dobrowolski, Michał H. Jamróz, Wincenty Skupiński, Studies on Diisopropylnaphtalene Substitutional Isomerism, J. Mol. Catal. A Chemical, 170(2001)95-99.

57)   Joanna Rode, Jan Cz. Dobrowolski, Michał H. Jamróz, Marek A. Borowiak, Theoretical Vibrational and NMR Spectra of 1,2- and 1,3-dimethylenecyclobutane Molecules, Vib. Spectrosc., 25(2001)133-149.

56)   Michał H. Jamróz, Jan Cz. Dobrowolski, Potential Energy Distribution Analysis (PED) of DFT Calculated IR Spectra of the most Stable Li, Na, Cu(I) Diformate Molecules, J. Mol. Struct., 565-566(2001)475-480.

55)   Jan Cz. Dobrowolski, Aleksander P. Mazurek, On Theoretical VCD, IR and Raman Spectra of Model Chiral Trefoil Knots, J. Mol. Struct., 563-564(2001)309-313. [Erratum to “On theoretical VCD, IR and Raman spectra of model chiral right-hand trefoil knots”[J. Mol. Struct., 563-564(2001)309-313], J. Mol. Struct., 616(2002)267.]

54)   Katarzyna Dobrosz-Teperek, Jan Cz. Dobrowolski, Robert Kołos, Włodzimierz Lewandowski, Aleksander P. Mazurek, Vibrational Spectra of Alkali Metal Isoorotates, J. Mol. Struct., 563-564(2001)395-401.

53)   Małgorzata Kurzepa, Jan Cz. Dobrowolski, Aleksander P. Mazurek, Theoretical Studies on Tautomerism of C-5 Substituted Imidazole, J. Mol. Struct., 565-566(2001)107-113.

52)   Joanna Rode, Jan Cz. Dobrowolski, Michał H. Jamróz, Marek A. Borowiak, Theoretical Vibrational Spectra of the Diketene, its Isomers, and their Mono- and Disulphur Analogues, J. Mol. Struct., 565-566(2001)433-438.

51)   Joanna Rode, Jan Cz. Dobrowolski, Marek A. Borowiak, Theoretical Study on Stability and NMR Spectra of Diketene, its Isomers, and their Mono- and Disulphur Analogues, J. Mol. Struct., (Theochem) 545(2001)233-254.

50)   Jan Cz. Dobrowolski, Joanna Sadlej, Aleksander P. Mazurek, Why g- and d- are less Active than b-lactams. The ab Initio Study, Pol. J. Chem., 75(2001)1277-1286.

49)   Małgorzata E. Jamróz, Jan Cz. Dobrowolski, Jerzy Polaczek, Andrzej M. Szafranski, Jan K. Kazimirski, Zygmunt Lisicki, (Solid+liquid) equilibria, i.r., and semiempirical studies on carbazole with selected tertiary amides, J. Chem. Thermodynamics., 33(2001)565-579.

48)   Jan Cz. Dobrowolski, Aleksander P. Mazurek, On the qualitative theoretical NMR chemical shifts of model carbyne catenanes and knots, Chem. Phys. Lett., 348(2001)60-66.

47) J. Zawadzki, Wincenty Skupiński, P. Kirszensztejn, L. Wachowski, Michał H. Jamróz, Jan Cz. Dobrowolski, FT-IR Spectroscopic Studies of Tin-Modified Rhenium Aluminia-Silica Methatesis Catalyst, Pol. J. Chem., 74(2000)1755-1767.

46)   Piotr Garnuszek, Jan Cz. Dobrowolski, Aleksander P. Mazurek, Theoretical Studies on the Substitution Isomerism and Tautomerism in Iodohistamine Molecules, J. Mol. Struct. (Theochem), 507(2000)145-151.

45)   Jan Cz. Dobrowolski, Aleksander P. Mazurek, On the C60 Cyclized Hook and Ladder Carbynes, Int. J. Quantum. Chem., 80(2000)1087-1098.

44)   Elżbieta Bednarek, Jan Cz. Dobrowolski, Katarzyna Dobrosz-Teperek, Jerzy Sitkowski, Lech Kozerski, Włodzimierz Lewandowski, Aleksander P. Mazurek, The 1H, 13C, 15N, and 17O NMR Spectra of 5-Halogenouracils: Theoretical and Experimental Spectra, J. Mol. Struct., 554 (2000)233-243.

43)   Jan Cz. Dobrowolski, Michał H. Jamróz, Marek A. Borowiak, Eugenio Quaranta, Michele Aresta, Theoretical IR and Raman Spectra of Diketene and its 3-Methylene Isomer, Vib. Spectry, 22(2000)19-28.

42)   Michał H. Jamróz, Jan Cz. Dobrowolski, Marek A. Borowiak, Theoretical IR Spectra of the (2:1) Ammonia-Carbondioxide System, Vib. Spectry, 22(2000)157-161.

41)   Nina Sadlej-Sosnowska, Jan Cz. Dobrowolski, Aleksander P. Mazurek, On conformation of propranolol molecule, J. Mol. Struct., 520(2000)165-171.

40)   Aleksander P. Mazurek, Jan Cz. Dobrowolski, Joanna Sadlej, El?bieta Bednarek, Lech Kozerski, Genistein complexes with amines. Part II: Ab initio study of complexes with piperazine and triethylamine, J. Mol. Struct., 520(2000)45-52.

39)   Krzysztof Polkowski, Jan Cz. Dobrowolski, Jan Pachecka, Aleksander P. Mazurek, Genistein and its complexes. Part III: Experimental and quantum-chemical semiempirical studies, Acta Pol. Pharm. - Drug Res., 56 (1999) 109-116.

38)   Jan Cz. Dobrowolski, Aleksander P. Mazurek, The Granny and Square Carbyne Knots: Theoretical NMR Spectra, J. Mol. Struct., 482-483(1999)339-342.

37)   Michał H. Jamróz, Jan Cz. Dobrowolski, Marek Borowiak, The CO2 with dimethylamine reaction: ab initio predicted spectra, J. Mol. Struct., 482-483(1999)633-637.

36)   Jan Cz. Dobrowolski, Michał H. Jamróz, Jan K. Kazimirski, Krzysztof Bajdor, Marek Borowiak, Ragnar Larsson, Theoretical Spectra of Diformates: Diformate Anion, J. Mol. Struct. 482-483(1999)183-187.

35)   Elżbieta Bednarek, Jan Cz. Dobrowolski, Katarzyna Dobrosz-Teperek, Jerzy Sitkowski, Lech Kozerski, Włodzimierz Lewandowski, Aleksander P. Mazurek, Theoretical and Experimental 1H, 13C, 15N, and 17O NMR Spectra of 5-Nitro, 5-Amino, and 5-Carboxy Uracils, J. Mol. Struct., 482-483(1999)333-337.

34)   Jan Cz. Dobrowolski, Aleksander P. Mazurek, On the C60 Carbyne Links (from 221 to 623), Int. J. Quant. Chem., 75(1999)839-846.

33)   Joanna Sadlej, Robert Moszyński, Jan Cz. Dobrowolski, Aleksander P. Mazurek, Structure and energetics of weekly bonded complex NH3...H2O, J. Phys. Chem. A, 103 (1999) 8528-8536.

32) Aleksander P. Mazurek, Lech Kozerski, Joanna Sadlej, Robert Kawęcki, Elżbieta Bednarek, Jerzy Sitkowski, Jan Cz. Dobrowolski, Jan K. Maurin, Krzysztof Biniecki, Janina Witowska, Piotr Fiedor, Jan Pachecka, Genistein complexes with amines: structure and properties, J. Chem. Soc. Perkin 2, 1998, 1223-1230.

31)   Jan Cz. Dobrowolski, Aleksander P. Mazurek, C60 Topological Isomers: Other Carbon Allotrops, J. Phys. Chem. A, 102 (1998) 5260-5262.

30)   Piotr Fiedor, Lech Kozerski, Jan Cz. Dobrowolski, Robert Kawęcki, Krzysztof Biniecki, Jan Pachecka, Wojciech Rowiński, Aleksander P. Mazurek, Immunosupresive Effects of Synthetic Derivative of Genistein on the Survival of Pancreatic Islet Allografts, Transplant. Proceed. 30 (1998) 537.

29)   Jan Cz. Dobrowolski, Aleksander P. Mazurek, Carbyne Trefoil Knots - Are They Stable Enugh to Exist, Pol. J. Chem. 72, N.7S (1998) 1593-1603.

28)   Jan Cz. Dobrowolski, Michał H. Jamróz, Jan K. Kazimirski, Krzysztof Bajdor, Marek A. Borowiak, Libero Manna, M. L. Miglietta, Michele Aresta, The M(O2)X(YH3) Dioxygen Complexes (M=Rh, Co; X= F, Cl, Br, I; Y=N, P): An Ab Initio, DFT and Semiempirical PM3(tm) Study, Pol. J. Chem., 72(1998) 2205-2217.

27) Małgorzata E. Jamróz, Marcela Palczewska-Tulińska, Danuta Wyrzykowska-Stankiewicz, Andrzej Szafrański, Jerzy Polaczek, Jan Cz. Dobrowolski, Michał H. Jamróz, Aleksander P. Mazurek, The urea-phenol(s) systems, Fluid Phase Equilibria 152(1998) 307-326.

26)   Milan Randić, Jan Cz. Dobrowolski, Optimal Molecular Connectivity Descriptors for Nitrogen-Containing Molecules, Int. J. Quantum. Chem., 70 (1998) 1209-1215.

25)   Jan Cz. Dobrowolski, Aleksander P. Mazurek, C60 Carbyne Knots (from 01 to 63): Theoretical NMR Spectra, Int. J. Quantum. Chem., 70 (1998) 1009-1015.

24)   Katarzyna Dobrosz-Teperek, Zofia Zwierzchowska, Włodzimeirz Lewandowski, Krzysztof Bajdor, Jan Cz. Dobrowolski, Aleksander P. Mazurek, Vibrational spectra of 5-halogenouracils: Part II - Solids. J. Mol. Struct., 470(1998)115-125.

23)   Michał H. Jamróz, Jan Cz. Dobrowolski, Marek A. Borowiak, Ab initio study on the 1:2 reaction of CO2 with dimethylamine, J. Mol. Struct., 404(1997)105-111.

22)   Aleksander P. Mazurek, Lech Skulski, Jan Cz. Dobrowolski, Tautomeric azo-hydrazo equilibria in 8-arylazotheophyllines: theoretical and experimental studies, J. Mol. Struct., 410(1997)421-424.

21)   Zofia Zwierzchowska, Katarzyna Dobrosz-Teperek, Włodzimierz Lewandowski, Robert Kołos, Krzysztof Bajdor, Jan Cz. Dobrowolski, Aleksander P. Mazurek, Vibrational spectra of 5-halogenouracils: Part I. J. Mol. Struct., 410(1997)415-420.

20)   Aleksander P. Mazurek, Jan Cz. Dobrowolski, Joanna Sadlej, Ab initio calculation of the NMR shielding constans for histamine, J. Mol. Struct. 436-437(1997)435-441.

19)   Andrzej Pawlukojć, Krzysztof Bajdor, Jan Cz. Dobrowolski, Janusz Leciejewicz, Ireneusz Natkaniec, The IINS spectroscopy of amino acids: L-isoleucine, Spectrochim. Acta A, 53(1997)927-931.

18)   Grażyna Karpińska, Jan Cz. Dobrowolski, Aleksander P. Mazurek, Tautomerism of histamine revisited, J. Mol. Struct. (Theochem), 369(1996)137-144.

17)   Jan Cz. Dobrowolski, Michał H. Jamróz, Background Elimination in Three-Dimensional Intensian Method, J. Math. Chem., 17(1995)111-121.

16)   Lech Stachurski, ElżbietA Bednarek, Jan Cz. Dobrowolski, Halina Strzelecka, Aleksander P. Mazurek, Tormentozide and Two of its Isomers Obtained from the Rhizomes of Potentilla erecta, Planta Medica, 61(1995)94.

15)   Michał H. Jamróz, Jan Cz. Dobrowolski, Krzysztof Bajdor, Marek A. Borowiak, Ab Initio Study of the ν(CO2) Mode in EDA Complexes, J. Mol. Struct., 349(1995)9-12.

14)   Jan Cz. Dobrowolski, Grażyna Karpińska, Aleksander P. Mazurek, Theoretical Studies on the Hydrogen Bonded Urea-Phenol Complexes: The Mixed Basis Set Approach, Pol. J. Chem., 69(1995) 1059-1065.

13)   Jan Cz. Dobrowolski, Michał H. Jamróz, A. P. Mazurek, Infrared Study on the Double Hydrogen Bond Between the Urea Molecule and Halogenated Aliphatic Hydrocarbon Solvents, Vib. Spectry, 8(1994)53-60.

12)   Michał H. Jamróz, Jan Cz. Dobrowolski, IR Study on CH2X2 Double Hydrogen Bonding, J. Mol. Struct., 293(1993)143-146.

11)   Jan Cz. Dobrowolski, Michał H. Jamróz, The IR Evidence of H2O - Aromatic Hydrocarbons Single Hydrogen Bonding, J. Mol. Struct., 293(1993)147-150.

10)   Michał H. Jamróz, Jan Cz. Dobrowolski, Autostandard Method: Quantitative IR Multicomponent Analysis for Films with Indeterminate Pathlength, Apll. Spectry, 47(1993) 1209-1213.

9)     Michał H. Jamóz, Jan Cz. Dobrowolski, Magdalena Glice, Asymmetric Stretching Vibration of CO2 Occluded in Halogen Salts of Alkaline Metals, J. Mol. Struct., 267(1992)365-370.

8)     Jan Cz. Dobrowolski, Grzegorz J. Strzemecki, Michał H. Jamróz, Theory of the Intensian Method. A Simple Way to Eliminate Baseline Interference with Spectral Band Intensity, Chemometrics and Lab. Inteligent Syst., 15(1992)39-50.

7)     Jan Cz. Dobrowolski, Michał H. Jamróz, Aleksander P. Mazurek, IR Study on Double Hydrogen Bonding in Dichloromethane, J. Mol. Struct., 275(1992)203-210.

6)     Jan Cz. Dobrowolski, Michał H. Jamróz, Infrared Evidence for CO2 Electron Donor-Aceptor complexes, J. Mol. Struct., 267(1992)211- 219.

5)     Janusz Kozakiewicz, Andrzej Orzechowski, Alina Raszczuk, Michał H. Jamróz, Jan Cz. Dobrowolski, Studies on Curicing Urethane prepolimers with Aniline-Formaldehyde Resins, J. Appl. Polym. Sci., 44(1992)1349- 1353.

4)     Jan Cz. Dobrowolski, Infrared Studies on o-, m- and p- Cresol- Urea (1:1) Complexes, J. Mol. Struct., 219(1990)233-238.

3)     Małgorzata E. Jamróz, Jan Cz. Dobrowolski, Jerzy Polaczek, Infrared and Cryometric Studies on Hydrogen Bonding of Carbazole with Selected Tertiary Amides, J. Mol. Struct., 219(1990) 239-244.

2)     Jakub Tatarkiewicz, A. Król, A. Breitschwerdt, Jan Dobrowolski, Optical absorption spectroscopy of hydrogen- and deuteron- implanted cadmium fluoride, Appl. Phys., 64(1988)5142-5147.

1)     Jan Dobrowolski, Michał H. Jamróz, Małgorzata E. Jamróz, Danuta Wyrzykowska-Stankiewicz, Aandrzej M. Szafrański, Jerzy Polaczek, Infrared, Cryometric and Calorimetric Studies on the Urea-Phenol System, J. Mol. Struct., 175(1988)227-232.