Tadeusz Andruniów, Prof.

A3/230
+48 (71) 320 2137
+48 (71) 320 3364
tadeusz.andruniow(at)pwr.edu.pl

Publications

  1. B. Szefczyk, D. Grabarek, E. Walczak, T. Andruniów, Excited-state minima and emission energies of retinal chromophore analogues: Performance of CASSCF and CC2 methods as compared with CASPT2, J. Comput. Chem. 38 (20), 1799-1810 (2017) DOI
  2. D. Grabarek, E. Walczak, T. Andruniów, Assessing the Accuracy of Various Ab Initio Methods for Geometries and Excitation Energies of Retinal Chromophore Minimal Model by Comparison with CASPT3 Results, Journal of Chemical Theory and Computation 12 2346-2356 (2016) DOI
  3. T. Andruniów, P. Lodowski, B. Garabato, M. Jaworska, P. M. Kozlowski, Journal of Chemical Physics 144 124305 (2016) DOI
  4. D. Tuna, D. . Lefrancois, Ł. Wolański, s. Gozem, I. Schapiro, T. Andruniów, A. Dreuw, M. Olivucci, Assessment of Approximate Coupled-Cluster and Algebraic-Diagrammatic-Construction Methods for Ground- and Excited-State Reaction Paths and the Conical-Intersection Seam of a Retinal-Chromophore Model, Journal of Chemical Theory and Computation 11 5758–5781 (2015) DOI
  5. E. Walczak, T. Andruniów, Impacts of retinal polyene (de)methylation on the photoisomerization mechanism and photon energy storage of rhodopsin, Physical Chemistry Chemical Physics 17 17169-17181 (2015) DOI
  6. P. Lodowski, M. Jaworska, T. Andruniów, B. Garabato, P. M. Kozlowski, Mechanism of the Co-C bond photolysis in base-on form of methylcobalamin, J. Phys. Chem. A 118 11718-11734 (2014) DOI
  7. I. Schapiro, S. Fusi, M. Olivucci, T. Andruniów, S. Sasidharanpillai, G. R. Loppnow, Initial Excited-State Dynamics of an N-Alkylated Indanylidene-Pyrroline (NAIP) Rhodopsin Analog, J. Phys. Chem. B 118 12243-12250 (2014) DOI
  8. P. Lodowski, M. Jaworska, T. Andruniów, B. Garabato, P. M. Kozlowski, Mechanism of the S1 Excited State Internal Conversion in Vitamin B12 , Phys. Chem. Chem. Phys. 16 18675- 18679 (2014) DOI
  9. E. Walczak, B. Szefczyk, T. Andruniów, Erratum to „Geometries and vertical excitation energies in retinal analogues resolved at the CASPT2 level of theory: Critical assessment of the performance of CASSCF, CC2, and DFT methods”, Journal of Chemical Theory and Computation 11 5215–5215 (2014) DOI
  10. D. Grabarek, T. Andruniów, The effect of an extra methyl group on the excited-state geometry and properties of retinal chromophore model at the RI-CC2 level of theory , In: Prace Studentów Politechniki Wrocławskiej , Vol. 18, p. 319-324 Oficyna Wydawnicza PWr 2013
  11. E. Walczak, B. Szefczyk, T. Andruniów, Geometries and Vertical Excitation Energies in Retinal Analogues Resolved at the CASPT2 Level of Theory: Critical Assessment of the Performance of CASSCF, CC2, and DFT Methods, Journal of Chemical Theory and Computation 9 4915-4927 (2013) DOI
  12. C. Bernini, T. Andruniów, M. Olivucci, R. Pogni, R. Basosi, A. Sinicropi, Effects of the Protein Environment on the Spectral Properties of Tryptophan Radicals in Pseudomonas aeruginosa Azurin, J. Am. Chem. Soc. 135 4822-4833 (2013) DOI [Spotlight article; http://pubs.acs.org/doi/full/10.1021/ja403242v]
  13. E. Walczak, T. Andruniów, Właściwości spektroskopowe analogów retinalu uzyskane metodami ab initio, In: Interdyscyplinarność Badań Naukowych, p. 166-169 Editor: J.Szrek, Oficyna Wydawnicza PWr 2012
  14. P. Lodowski, M. Jaworska, K. Kornobis, T. Andruniów, P. M. Kozlowski, Electronic and Structural Properties of Low-Lying Excited States of Vitamin B12, J. Phys. Chem. B 115 (45), 13304-13319 (2011) DOI
  15. K. Kornobis, N. Kumar, B. M. Wong, P. Lodowski, M. Jaworska, T. Andruniów, K. Ruud, P. M. Kozlowski, Electronically Excited States of Vitamin B12: Benchmark Calculations Including Time-dependent Density Functional Theory and Correlated ab Initio Methods, J. Phys. Chem. A 115 (7), 1280-1292 (2011) DOI
  16. I. Schapiro, M. R. Ryazantsev, W. J. Ding, M. M. Huntress, F. Melaccio, T. Andruniów, M. Olivucci, Computational Photobiology and Beyond, Aust. J. Chem. 63 413-429 (2010) DOI
  17. T. Andruniów, M. Olivucci, How Does the Relocation of Internal Water Affect Resonance Raman Spectra of Rhodopsin? An Insight from CASSCF/Amber Calculations, J. Chem. Theory Comput. 5 (11), 3096-3104 (2009) DOI
  18. T. Andruniów, M. Jaworska, P. Lodowski, M. Z. Zgierski, R. Dreos, L. Randaccio, P. M. Kozlowski, Time-dependent density functional theory study of cobalt corrinoids: Electronically excited states of coenzyme B12, J. Chem. Phys 131 (10), 105105 (2009) DOI
  19. P. Lodowski, M. Jaworska, T. Andruniów, M. Kumar, P. M. Kozlowski, Photodissociation of Co-C bond in methyl- and ethylcobalamin: An insight from TD-DFT calculations, J. Phys. Chem. B 113 6898-6909 (2009) DOI
  20. T. Andruniów, M. Jaworska, P. Lodowski, M. Z. Zgierski, R. Dreos, L. Randaccio, P. M. Kozlowski, Time-dependent denisty functional theory study of cobalt corrinoids: Electronically excited states of methylcobalamin, J. Chem. Phys. 129 085101 (2008) DOI
  21. B. Szefczyk, T. Andruniów, W. A. Sokalski, Ab initio multireference study of Hetero-Diels-Alder reaction of buta-1,3-diene with alkyl glyoxylates, J. Mol. Model. 14 (8), 727-733 (2008) DOI
  22. T. Andruniów, Vibrational Analysis of a Solvated Green Fluorescent Protein Chromophore , J. Mol. Model. 13 (6-7), 775-783 (2007) DOI
  23. L. M. Frutos, T. Andruniów, F. Santoro, N. Ferré, M. Olivucci, Tracking the excited-state time evolution of the visual pigment with multiconfugurational quantum chemistry, Proc. Natl. Acad. Sci. USA 104 7764-7769 (2007) DOI
  24. P. Lodowski, M. Jaworska, T. Andruniów, P. M. Kozlowski, Photolysis of Methylcobalamin: Identification of the Releveant Excited States Involved in Co-C Bond Scission, J. Phys. Chem. B 111 (10), 2419-2422 (2007) DOI
  25. F. Lumento, V. Zanirato, S. Fusi, E. Busi, L. Latterini, F. Elisei, A. Sinicropi, T. Andruniów, N. Ferre, R. Basosi, M. Olivucci, Quantum chemical modeling and preparation of a biomimetic photochemical switch, Angew. Chem. Int. Ed. 46 (3), 414-420 (2007) DOI
  26. P. M. Kozlowski, T. Andruniów, A. A. Jarzecki, M. Z. Zgierski, T. G. Spiro, DFT analysis of Co-alkyl and Co-adenosyl vibrational modes in B12 cofactors, Inorg. Chem. 45 (14), 5585-5590 (2006) DOI
  27. T. Andruniów, S. Fantacci, F. de Angelis, N. Ferré, M. Olivucci, Mechanism of the initial conformational transition of a photomodulable peptide, Angew. Chem. Int. Ed. 44 (37), 6077-6081 (2005) DOI
  28. A. Sinicropi, T. Andruniów, N. Ferré, R. Basosi, M. Olivucci, Properties of the emitting state of the green fluorescent protein resolved at the CASPT2//CASSCF/CHARMM level, J. Am. Chem. Soc. 127 (33), 11534-11535 (2005) DOI
  29. T. Andruniów, J. Kuta, M. Z. Zgierski, P. M. Kozlowski, Molecular orbital analysis of anomalous trans effect in cobalamins, Chem. Phys. Lett. 410 (4-6), 410-416 (2005) DOI
  30. A. Sinicropi, T. Andruniów, L. de Vico, N. Ferré, M. Olivucci, Toward a computational photobiology, Pure Appl. Chem. 77 (6), 977-993 (2005) DOI
  31. T. Andruniów, N. Ferré, M. Olivucci, Structure, initial excited-state relaxation, and energy storage of rhodopsin resolved at the multiconfigurational perturbation theory level, Proc. Natl. Acad. Sci. U.S.A. 101 (52), 17908-17913 (2004) DOI
  32. T. Andruniów, M. Z. Zgierski, P. M. Kozlowski, Vibrational analysis of methylcobalamin, J. Phys. Chem. A 106 (7), 1365-1373 (2002) DOI
  33. T. Andruniów, M. Z. Zgierski, P. M. Kozlowski, Theoretical analysis of electronic absorption spectra of vitamin B12 models, J. Chem. Phys. 115 (16), 7522-7533 (2001) DOI
  34. T. Andruniów, M. Z. Zgierski, P. M. Kozlowski, Theoretical determination of the Co-C bond energy dissociation in cobalamins, J. Am. Chem. Soc. 123 (11), 2679-2680 (2001) DOI
  35. T. Andruniów, M. Z. Zgierski, P. M. Kozlowski, DFT-SQM force field for cobalt corrinoids, Chem. Phys. Lett. 331 (5-6), 502-508 (2000) DOI
  36. T. Andruniów, M. Z. Zgierski, P. M. Kozlowski, New light on the Co-C bond activation in B12-dependent enzymes from density functional theory, Chem. Phys. Lett. 331 (5-6), 509-512 (2000) DOI
  37. T. Andruniów, M. Z. Zgierski, P. M. Kozlowski, Density functional theory analysis of stereoelectronic properties of cobalamins, J. Phys. Chem. B 104 (46), 10921-10927 (2000) DOI
  38. T. Andruniów, M. Pawlikowski, Absorption and resonance Raman study of the pyromellitic diahydride anion via density functional theory, Chem. Phys. Lett. 321 (5-6), 485-490 (2000)
  39. T. Andruniów, M. Pawlikowski, M. Z. Zgierski, Density functional study of absorption and resonance Raman spectra of pyromellitic diahydride (PMDA) anion, J. Phys. Chem. A 104 (4), 845-851 (2000)
  40. T. Andruniów, M. Pawlikowski, M. Sterzel, The Franck-Condon effect in the lowest energy 12B2u state of tetracyanoquinodimethane anion. The resonance Raman studies in terms of density functional theory, Vib. Spectrosc. 21 (1-2), 45-50 (1999)
  41. T. Andruniów, M. Pawlikowski, Franck-Condon effects in low-energy states of C10H8+ radical. Ab initio MCSCF study of absorption and resonance Raman spectra, Chem. Phys. 236 (1-3), 25-33 (1998)
  42. T. Andruniów, M. Pawlikowski, Vibronic coupling effects in the low-energy 12B1g and 22B1g states of the C10H8+ radical, Chem. Phys. 236 (1-3), 35-41 (1998)
  43. T. Andruniów, M. Pawlikowski, On the Franck-Condon effects in the absorption spectrum of C10H8 anion. The analysis based on the ab initio MCSCF method, Acta Phys. Pol. A 93 (5-6), 707-715 (1998)
  44. T. Andruniów, K. Zborowski, M. Pawlikowski, Resonance Raman study of Franck-Condon effects in the C10H8+ radical. Ab initio MCSCF calculations for the low-energy 2B2g and 2B3g symmetry states, Chem. Phys. Lett. 259 (1-2), 193-198 (1996)

Tematy prac dyplomowych i badawczych (Research topics for students)

  1. Analiza stanów wzbudzonych w modelach witaminy B12.
  2. Spektroskopia B12-ryboprzełączników.
  3. Struktura i funkcja rybozymu typu "głowa młotka".
  4. Teoretyczna analiza widma absorpcyjnego chromoforu białka GFP w fazie gazowej.
  5. Jak osiągnąć przyspieszenie procesu fotoizomeryzacji w modelach retinalu?