Dr. Joanna E. Rode - Publications

47. Joanna E. Rode, Jadwiga Frelek, Circular dichroism spectroscopy and DFT calculations in determining absolute configuration and E/Z isomers of conjugated oximes, Chirality 00(2017)0000, https://doi.org/10.1002

46. Carlos Jiménez-Romero, Joanna E. Rode, Yeiry M. Pérez, Scott G. Franzblau, Abimael D. Rodríguez, Exploring the Sponge Consortium Plakortis symbiotica−Xestospongia deweerdtae as a Potential Source of Antimicrobial Compounds and Probing the Pharmacophore for Antituberculosis Activity of Smenothiazole A by Diverted Total Synthesis, J. Nat. Prod. 80 (2017) 2295−2303.

45. 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, 121(2017) 6713-6726.

44. Attila Kovács, Joanna E. Rode, Modelling the matrix shift on the vibrational frequency of ThO by DFT-D3 calculations, J. Chem. Phys.,146(2017)124301.

43. 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

42. C. Jiménez-Romero, J. E. Rode, A. D. Rodríguez, Absolute configuration reassignment of plakinidone from the Caribbean sponge Plakortis halichondrioides using a combination of synthesis, VCD, ECD, and DFT calculations, Tetrahedron: Asymmetry, 27 (2016) 410-419

41. 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.

40. Izabella Jastrzębska, Maja Morawiak, Joanna E. Rode, Barbara Seroka, Leszek Siergiejczyk, and Jacek W. Morzycki, Oxidation of Olefins with Benzeneseleninic Anhydride in the Presence of TMSOTf, J. Org. Chem., 80(2015) 6052–6061

39. Magdalena Jawiczuk, Joanna E. Rode, Agata Suszczyńska, Adam Szugajewa,Jadwiga Frelek, The utility of dimolybdenum tetrakis(μ-   isovalerate) and tetrakis(μ-pivalate) in the stereochemical studies of  various transparent compounds, RSC Adv., 4(2014)43691-43707

38. J. Cz. Dobrowolski, P. F. J. Lipiński, J. E. Rode, J. 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

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

36.  J. E. Rode, M. H. Jamróz, J. Sadlej, J. Cz. Dobrowolski, On VCD Chirality Transfer in EDA Complexes. A Prediction for the Quinine•••BF(3) System, J. Phys. Chem. A, 116(2012)7916-7926.

35.  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.

34.  J. Cz. Dobrowolski, J. E. Rode, J. 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.) (c) Springer Science+Business Media B.V. 2012

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

32. Sławomir Ostrowski, Michal H. Jamróz, Joanna E. Rode, Jan Czeslaw 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

31.  Jan Cz. Dobrowolski, Joanna E. Rode, Joanna Sadlej, Ab initio simulations of the NMR spectra of β-alanine conformers, Comp. Theor. Chem., 964 (2011) 148–154.16.   

30.  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.

29.  J. Cz. Dobrowolski, M. H. Jamróz, R. Kołos, J. E. Rode, M. K. Cyrański, J. Sadlej, IR low-temperature matrix, X-ray and ab initio study on L-isoserine conformations, Phys Chem Chem Phys. 12 (2010) 10818-30.

28.  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.

27.  Magdalena Jezierska-Zięba, Joanna E. Rode, Michał Fedoryński, Jacek Cybulski, Jan Cz. Dobrowolski, Computational study of structure of a catalyst for Darzen's asymmetric synthesis, J. Mol. Struct. (Theochem) 947 (2010) 101–106

26.  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.

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

24. 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.

23.  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.

22. Joanna Sadlej,Jan Cz. Dobrowolski, Joanna E. Rode, Michał H. Jamróz, VCD as a tool for differentiation of the (1:1) cysteine-water complex conformations, J. Phys. Chem. A. 111 (2007) 10703-10711.

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

20. 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, Chem.Phys.Chem, 8 (2007) 1985-1094.

19.  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.

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

17.  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.

16.  Joanna E. Rode, Jacek Kłos, Łukasz Rajchel, Małgorzata M. Szczęśniak, Grzegorz Chałasiński, Interactions in Open-shell Clusters: Ab Initio study of Pre-reactive Complex O(3P)+HCl, J. Phys. Chem. A, 50 (2005) 11484-11494.

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

14.  Jan Cz. Dobrowolski, Joanna E. Rode, Robert Kołos, Michał H. Jamróz, Krzysztof Bajdor, Aleksander P. Mazurek, Ar-matrix IR spectra of 5-halouracils, J. Phys. Chem. A., 109 (2005) 2167-2182.

13.  Jacek Kłos, Michał F. Rode, Joanna E. Rode, Grzegorz Chałasiński, Małgorzata M. Szczęśniak, Interactions of Transition Metals with He, Eur. Phys. J. D, 31 (2004) 429-437.

12.  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, Vibr. Spectr. 36 (2004) 105-115.

11.  Joanna E. Rode, Jan Cz. Dobrowolski, VCD technique in determining intermolecular H-bond geometry: a DFT study, J. Mol. Struct. (Teochem) 637 (2003) 81-89.

10.  Joanna E. Rode, Jan. Cz. Dobrowolski, Density Functional IR, Raman, and VCD Spectra of Halogen Substituted b-Lactams, J. Mol. Struct. 651-653 (2003) 705-717.

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

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

7.    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 carbamoc acid, J. Mol. Struct. (Theochem), 618 (2002) 101-108.

6.    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, Phys. Chem. Chem. Phys., 4 (2002) 3948-3958.

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

4.    Joanna Rzepkowska, Nevin Uras, Joanna Sadlej, Victoria Buch, Intermolecular Potentials for Ammonia-Aqueous Mixture, J. Phys. Chem. A, 106 (2002) 1790-1796.

3.    Joanna E. 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.

2.    Joanna E. 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.

1.   Joanna E. 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.