Pure and Applied Chemistry

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• Hęclik K., Dębska B., Dobrowolski J. Cz.: On the non-additivity of the substituent effect in ortho-, meta- and para-homo-disubstituted benzenes. RSC Adv. 2014, 4, 17337. <http://dx.doi.org/10.1039/c4ra02294g>
• Nurioglu Ayda Goycek, Akpinar Hava, Kanik Fulya Ekiz, Toffoli Daniele, Toppare Levent: Further investigation of intramolecular H-bonding in benzimidazole and EDOT containing monomer. Journal of Electroanalytical Chemistry 2013, 693, 23. <http://dx.doi.org/10.1016/j.jelechem.2013.01.004>
• Czernicki Wojciech, Baranska Malgorzata: Carbamazepine polymorphs: Theoretical and experimental vibrational spectroscopy studies. Vibrational Spectroscopy 2013, 65, 12. <http://dx.doi.org/10.1016/j.vibspec.2012.11.011>
• Mazurek Andrzej, Dobrowolski Jan Cz.: The sEDA() and pEDA() descriptors of the double bonded substituent effect. Org. Biomol. Chem. 2013, 11, 2997. <http://dx.doi.org/10.1039/c3ob00017f>
• Türkkan Ercan, Dereli Ömer, Sayın Ülkü, Tapramaz Recep: An electron paramagnetic resonance and density-functional theory study on the methyl isotropic hyperfine coupling constants in gamma-irradiated 2,6-di-tert-butyl-4-methylphenol. Radiation Effects and Defects in Solids 2013, 168, 206. <http://dx.doi.org/10.1080/10420150.2012.756488>
• Kamal C., Banerjee Arup, Ghanty Tapan K., Chakrabarti Aparna: Interesting periodic variations in physical and chemical properties of homonuclear diatomic molecules. Int Quant Chem 2012, 112, 1097. <http://dx.doi.org/10.1002/qua.23088>
• Karpińska Grażyna, Mazurek Aleksander P., Dobrowolski Jan Cz.: On substituent effect on the benzodiazepinone system. Computational and Theoretical Chemistry 2012, 993, 13. <http://dx.doi.org/10.1016/j.comptc.2012.05.019>
• Karpińska Grażyna, Dobrowolski Jan Cz.: On constitutional isomers and tautomers of oxadiazolones and their mono- and disulfur analogues (C2H2N2XY; X,Y=S,O). Computational and Theoretical Chemistry 2012. <http://dx.doi.org/10.1016/j.comptc.2012.11.003>
• Mazurek Andrzej, Dobrowolski Jan Cz.: Heteroatom Incorporation Effect in σ- and π-Electron Systems: The sEDA(II) and pEDA(II) Descriptors. J Org Chern 2012, 77, 2608. <http://dx.doi.org/10.1021/jo202542e>
• Cyrański Michał K., Jamróz Michał H., Rygula Anna, Dobrowolski Jan Cz., Dobrzycki Łukasz, Baranska Malgorzata: On two alizarin polymorphs. CrysEngComm 2012, 14, 3667. <http://dx.doi.org/10.1039/c2ce06063a>
• Dobrowolski Jan Cz., Rode Joanna E., Sadlej Joanna: Ab initio simulations of the NMR spectra of β-alanine conformers. Computational and Theoretical Chemistry 2011, 964, 148. <http://dx.doi.org/10.1016/j.comptc.2010.12.013>
• Karpińska Grażyna, Mazurek Aleksander P., Dobrowolski Jan Cz.: Hydroxyquinolines: Constitutional isomers and tautomers. Computational and Theoretical Chemistry 2011, 972, 48. <http://dx.doi.org/10.1016/j.comptc.2011.06.010>
• Jarończyk Małgorzata, Dobrowolski Jan Cz.: The 1-deazapurine derivatives, tautomerism, substituent effect, and aromaticity: A computational study. Computational and Theoretical Chemistry 2011, 974, 9. <http://dx.doi.org/10.1016/j.comptc.2011.07.004>
• Ostrowski Sławomir, Jamróz Małgorzata E., Dobrowolski Jan Cz.: Formation of heavy adducts in esterification of acrylic acid: A DFT study. Computational and Theoretical Chemistry 2011, 974, 100. <http://dx.doi.org/10.1016/j.comptc.2011.07.016>
• Sayin U., Dereli Ö., Türkkan E., Yüksel H., Birey M.: EPR study of gamma irradiated 2,5-di-tert-butyl-hydroquinone single crystals. Radiat Phys Chem 2011, 80, 38. <http://dx.doi.org/10.1016/j.radphyschem.2010.08.017>
• Karakaş E., Türkkan E., Dereli Ö., Sayιn Ü., Tapramaz R.: EPR study of a gamma-irradiated (2-hydroxyethyl)triphenylphosphonium chloride single crystal. Radiation Effects & Defects in Solids Incorporating Plasma Science & Plasma Technology 2011, 166, 942. <http://dx.doi.org/10.1080/10420150.2011.566875>
• Zabardasti Abedien, Kakanejadifard Ali, Kikhaei Mozhgan, Solimannejad Mohammad, Karpi��ska Gra��yna, Mazurek Aleksander P., Dobrowolski Jan Cz.: Editorial Board. Journal of Molecular Structure: THEOCHEM 2010, 961, i. <http://dx.doi.org/10.1016/j.theochem.2010.09.006>
• Jamróz Michał H., Kołos Robert, Rode Joanna E., Cyrański Michał K., Sadlej Joanna, Dobrowolski Jan Cz.: IR low-temperature matrix, X-ray and ab initio study on l-isoserine conformations. Phys Chem Chem Phys 2010, 12, 10818. <http://dx.doi.org/10.1039/c0cp00016g>
• Mondal Bhaskar, Bera Narayan C., Das Abhijit K.: Stability, spectroscopic constants, and dissociation of CO²⁺: A theoretical study. Int J Quantum Chem 2009, 109, 469. <http://dx.doi.org/10.1002/qua.21847>
• Jamróz Michał H., Jamróz Małgorzata E., Rode Joanna E., Bednarek Elżbieta, Dobrowolski Jan Cz.: Interpretation of vibrational and NMR spectra of allyl acrylate: An evidence for several conformers. Vib Spect 2009, 50, 231. <http://dx.doi.org/10.1016/j.vibspec.2009.01.001>
• Meriles Carlos A.: Optical detection of NMR in organic fluids. Concepts Magn Reson 2008, 32a, 79. <http://dx.doi.org/10.1002/cmr.a.20107>
• Dobrowolski Jan Cz., Jamróz Michał H., Kołos Robert, Rode Joanna E., Sadlej Joanna: IR Low-Temperature Matrix and ab Initio Study on β-Alanine Conformers. Chem Eur J of Chem Phys 2008, 9, 2042. <http://dx.doi.org/10.1002/cphc.200800383>
• Karpi��ska Gra��yna, Dobrowolski Jan Cz.: On tautomeric equilibria in the guanazole molecule. A DFT study. Journal of Molecular Structure: THEOCHEM 2008, 853, 7. <http://dx.doi.org/10.1016/j.theochem.2007.11.036>
• Meng Fanfu, Xu Xianfang, Liu Xiuhui, Zhang Shaohua, Lu Xiaoquan, Scaranto Jessica, Giorgianni Santi, Jaro��czyk Ma��gorzata, Dobrowolski Jan Cz.: Theoretical studies of samarium carbenoid promoted cyclopropanation reaction with allylic alcohol on the reaction pathways. Journal of Molecular Structure: THEOCHEM 2008, 858, 66. <http://dx.doi.org/10.1016/j.theochem.2008.02.018>
• Dobrowolski Jan Cz., Ostrowski Sławomir, Kołos Robert, Jamróz Michał H.: Ar-matrix IR spectra of 2-propanol and its OD, D7 and D8 isotopologues. Vib Spect 2008, 48, 82. <http://dx.doi.org/10.1016/j.vibspec.2007.12.017>
• Dobrowolski Jan Cz., Jamróz Michał H., Kołos Robert, Rode Joanna E., Sadlej Joanna: Theoretical Prediction and the First IR Matrix Observation of SeveralL-Cysteine Molecule Conformers. Chem Eur J of Chem Phys 2007, 8, 1085. <http://dx.doi.org/10.1002/cphc.200600784>
• Hermosilla Laura, Calle Paloma, Sieiro Carlos, García Nuria, Tiemblo Pilar, Guzmán Julio: DFT study of the EPR spectral pattern of propagating methacrylic radicals. Chemical Phys 2007, 340, 237. <http://dx.doi.org/10.1016/j.chemphys.2007.09.004>
• Cerofolini G.F., Marrone A., Re N., Dobrowolski Jan Cz., Rode Joanna E., Sadlej Joanna, Qin Xiao-Fang, Wu Hai-Shun, Jiao Haijun: Local and non-local properties controlling the strength of Br��nsted acids and bases. Journal of Molecular Structure: THEOCHEM 2007, 810, 121. <http://dx.doi.org/10.1016/j.theochem.2007.02.011>
• Bichsel Bryan, Morrison Michael, Shafer-Ray Neil, Abraham E.: Experimental and theoretical investigation of the Stark effect for manipulating cold molecules: Application to nitric oxide. Phys Rev A 2007, 75, 023410. <http://dx.doi.org/10.1103/PhysRevA.75.023410>
• Sebbar Nadia, Bozzelli Joseph W., Bockhorn Henning: Enthalpy of formation and bond energies on unsaturated oxygenated hydrocarbons using G3MP2B3 calculation methods. Int J Chem Kinet 2005, 37, 633. <http://dx.doi.org/10.1002/kin.20086>
• Hermosilla L., Calle P., Sieiro C.: Assignments of Hyperfine Splittings by DFT Methods of Radicals Containing ³³S (I = 3/2), ³¹P(I = 1/2), and ²⁹Si (I = 1/2) Nuclei. Phosphorus Sulfur Silicon Relat Elem 2005, 180, 1421. <http://dx.doi.org/10.1080/10426500590912808>
• Sinnott Susan B, Dickey Elizabeth C: Ceramic/metal interface structures and their relationship to atomic- and meso-scale properties. Mater Sci Eng R 2003, 43, 1. <http://dx.doi.org/10.1016/j.mser.2003.09.001>
• Felipe M.A., Kubicki J.D., Rye D.M.: Hydrogen isotope exchange kinetics between H2O and H4SiO4 from ab initio calculations. Geochimica et Cosmochimica Acta 2003, 67, 1259. <http://dx.doi.org/10.1016/S0016-7037(02)01292-9>
• Shiryaev A., van Veen A., Rivera A., van Huis M., Bus T., Arnoldbik W. M., Tomozeiu N., Habraken F. H. P. M., Delamare R., Ntsoenzok E.: Deuteron implantation into hexagonal silicon carbide: defects and deuterium behaviour. Eur Phys J AP 2003, 23, 11. <http://dx.doi.org/10.1051/epjap:2002116>
• McDOUALL JOSEPH J. W.: Combining two-body density functionals with multiconfigurational wavefunctions: diatomic molecules. Mole Phys 2003, 101, 361. <http://dx.doi.org/10.1080/0026897021000037672>