Tadeusz Andruniów, Prof.

A2/18
+48 (71) 320 2137
+48 (71) 320 3364
andruniow@mml.ch.pwr.wroc.pl

Publications

  1. 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
  2. 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
  3. 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
  4. 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
  5. 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
  6. 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
  7. 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
  8. 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
  9. T. Andruniów, Vibrational Analysis of a Solvated Green Fluorescent Protein Chromophore , J. Mol. Model. 13 (6-7), 775-783 (2007) DOI
  10. 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
  11. 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
  12. 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
  13. 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
  14. 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
  15. 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
  16. 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
  17. A. Sinicropi, T. Andruniów, L. de Vico, N. Ferré, M. Olivucci, Toward a computational photobiology, Pure Appl. Chem. 77 (6), 977-993 (2005) DOI
  18. 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
  19. T. Andruniów, M. Z. Zgierski, P. M. Kozlowski, Vibrational analysis of methylcobalamin, J. Phys. Chem. A 106 (7), 1365-1373 (2002) DOI
  20. 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
  21. 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
  22. 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
  23. 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
  24. 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
  25. 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)
  26. 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)
  27. 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)
  28. 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)
  29. 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)
  30. 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)
  31. 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?