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Laboratory of Molecular Spectroscopy

 
 

group members
 
Professor Marek Wójcik, Professor     - www
 
£ukasz Boda, PhD
 
Mateusz Brela, PhD
 
Yuliia Didovets, Msc

basic information
 

 



Research:

  1. Quantum-mechanical calculations for hydrogen-bonded systems
  2. Study of proton dynamics in hydrogen bonds
  3. Theoretical modeling of infrared spectra of hydrogen bonds in complexes, crystals and liquids with hydrogen bonds
  4. Theoretical study of multidimensional proton tunneling
  5. Theoretical modeling of infrared and Raman spectra of ices and aqueous ionic solutions
  6. Application of Car-Parrinello molecular dynamics to study of vibrational spectra of complex molecular systems


Current research:
  1. Theoretical and experimental studies of vibrational spectra of molecules with hydrogen bonds
  2. Theoretical modeling of vibrational spectra of hydrogen-bonded systems by Car-Parrinello molecular dynamics and quantum mechanical methods
  3. Theoretical study of multidimensional proton tunneling
  4. Molecular modeling of vibrational spectra of ices and aqueous ionic solutions
  5. Studies of solvent and hydrogen bonding effects on wavenumbers and absorption intensities of fundamentals and overtones of XH vibrations by VIS/NIR/IR spectroscopy and DFT calculations

Selected papers:
  1. M.J. Wójcik, H. Nakamura, S. Iwata and W. Tatara. Theoretical Study of Multidimensional Proton Tunneling in the Excited State of Tropolone. JOURNAL OF CHEMICAL PHYSICS, 112, 6322 (2000)
  2. M. Boczar, M.J. Wójcik, K. Szczeponek, D. Jamróz and S. Ikeda. Theoretical Modeling of Infrared Spectra of Salicylaldehyde and Its Deuterated Derivatives. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 90, 689 (2002)
  3. M.J. Wójcik, K. Szczeponek and S. Ikeda. Theoretical Study of the OH/OD Stretching Regions of the Vibrational Spectra of Ice Ih. JOURNAL OF CHEMICAL PHYSICS, 117, 9850 (2002)
  4. M. Boczar, M.J. Wójcik, K. Szczeponek, D. Jamróz, A. Ziźba and B. Kawa³ek. Theoretical Modeling of Infrared Spectra of Aspirin and Its Deuterated Derivative. CHEMICAL PHYSICS, 286, 63 (2003)
  5. W. Tatara, M.J. Wójcik, J. Lindgren and M. Probst. Theoretical Study of Structures, Energies and Vibrational Spectra of the Imidazole – Imidazolium System. JOURNAL OF PHYSICAL CHEMISTRY, 107A, 7827 (2003)
  6. M. Boczar, K. Szczeponek, M.J. Wojcik and C. Paluszkiewicz. Theoretical Modeling of Infrared Spectra of Benzoic Acid and Its Deuterated Derivative. JOURNAL OF MOLECULAR STRUCTURE, 700, 39 (2004)
  7. M.J. Wojcik. Dynamic Interactions in Hydrogen-Bonded Systems. JOURNAL OF MOLECULAR STRUCTURE, 735-736, 225 (2005)
  8. P. Blaise, M.J. Wojcik and O. Henri-Rousseau. Theoretical Interpretation of the Lineshape of the Gaseous Acetic Acid Dimer. JOURNAL OF CHEMICAL PHYSICS, 122, 064306 (2005)
  9. D. Jamróz and Y. Maréchal. Hydration of Sulfonated Polyimide Membranes. II. Water Uptake and Hydration Mechanisms of Protonated Homopolymer and Block Copolymers. JOURNAL OF PHYSICAL CHEMISTRY B, 109, 19664 (2005)
  10. M. Boczar, £. Boda and M. J. Wójcik. Theoretical Model for a Tetrad of Hydrogen Bonds and Its Application to Interpretation of Infrared Spectra of Salicylic Acid. JOURNAL OF CHEMICAL PHYSICS, 124, 084306 (2006)
  11. M. Boczar, £. Boda and M. J. Wójcik. Theoretical Model of Infrared Spectra of Hydrogen Bonds in Molecular Crystals and Its Application to Interpretation of Infrared Spectra of 1-Methylthymine. JOURNAL OF CHEMICAL PHYSICS, 125, 084709 (2006)
  12. M.J. Wójcik and £. Boda. Vibrational Interactions in Hydrogen-Bonds Studied by Theoretical Methods and Vibrational Spectroscopy. JOURNAL OF MOLECULAR STRUCTURE, 844-845, 3 (2007)
  13. N. Rekik, N. Issaoui, H. Ghalla, B. Oujia and M.J. Wójcik. Infrared Spectral Density of Hydrogen Bonds within the Strong Anharmonic Coupling Theory. Both Intrinsic Anharmonicity of the Fast Mode and the H-Bond Bridge. Part I: Anharmonic Coupling Parameter and Temperature Effects. JOURNAL OF MOLECULAR STRUCTURE (THEOCHEM), 821, 9 (2007)
  14. M. Boczar, £. Boda and M.J. Wójcik. Theoretical Modeling of the O-H Stretching IR Bands of Hydrogen-Bonded Dimers of Benzoic Acid in S0 and S1 Electronic States. JOURNAL OF CHEMICAL PHYSICS, 127, 084307 (2007)
  15. M. Boczar, J. Kwiendacz and M.J. Wójcik. Theoretical and Spectroscopic Study of Infrared Spectra of Hydrogen-Bonded 1-Methyluracil Crystal and Its Deuterated Derivative. JOURNAL OF CHEMICAL PHYSICS, 128, 164506 (2008)
  16. N. Rekik, B. Oujia and M.J. Wójcik. Theoretical Infrared Spectral Density of H-bonds in Liquid and Gas Phases: Anharmonicities and Dampings Effects. CHEMICAL PHYSICS, 352, 65 (2008)
  17. M. Boczar, £. Boda, D. Jamróz and M.J. Wójcik. In: J. Najbar and A. Turek (Eds.), PHOTOCHEMISTRY AND OPTICAL SPECTROSCOPY. LABORATORY TEXTBOOK. PWN. Warsaw 2009, chaps. 1, 2, 19
  18. N. Issaoui, N. Rekik, B. Oujia and M.J. Wójcik. Anharmonic Effects on Theoretical IR Line Shapes of Medium Strong H(D)-Bonds. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 109, 483 (2009)
  19. M.J. Wójcik, £. Boda and M. Boczar. Theoretical Study of Proton Tunneling in the Excited State of Tropolone. JOURNAL OF CHEMICAL PHYSICS, 130, 164306 (2009)
  20. Y. Futami, Y. Ozaki, Y. Hamada, M.J. Wójcik and Y. Ozaki. Frequencies and Absorption Intensities of Fundamentals and Overtones of NH Stretching Vibrations of Pyrrole and Pyrrole-Pyridine Complex Studied by Near-Infrared/Infrared Spectroscopy and Density-Functional-Theory Calculations. CHEMICAL PHYSICS LETTERS, 482, 320 (2009)
  21. M. Boczar, R. Kurczab and M.J. Wójcik. Theoretical and Spectroscopic Studies of Vibrational Spectra of Hydrogen Bonds in Molecular Crystal of β-Oxalic Acid. VIBRATIONAL SPECTROSCOPY, 52, 39 (2010)
  22. N. Issaoui, N. Rekik, B. Oujia and M.J. Wójcik. Theoretical Infrared Line Shapes of H-Bonds within the Strong Anharmonic Coupling Theory. Fermi Resonances Effects. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 110, 2583 (2010)
  23. N. Rekik and M.J. Wójcik. On the Influence of Electrical Anharmonicity on Infrared Bandshape of Hydrogen Bond. CHEMICAL PHYSICS, 369, 71 (2010)
  24. M.J. Wójcik, J. Kwiendacz, M. Boczar, £. Boda and Y. Ozaki. Theoretical and Spectroscopic Study of Hydrogen Bond Vibrations in Imidazole and Its Deuterated Derivative. CHEMICAL PHYSICS, 372, 72 (2010)
  25. J. Kwiendacz, M. Boczar, £. Boda and M.J. Wójcik. Car-Parrinello Molecular Dynamics Simulations of Infrared Spectra of Crystalline Imidazole. CHEMICAL PHYSICS LETTERS, 501, 623 (2011)
  26. Y. Futami, Y. Ozaki, Y. Hamada, M.J. Wójcik and Y. Ozaki. Solvent Dependence of Absorption Intensities and Wavenumbers of the Fundamental and First Overtone of NH Stretching Vibration of Pyrrole Studied by Near-Infrared/Infrared Spectroscopy and Density-Functional-Theory Calculations. JOURNAL OF PHYSICAL CHEMISTRY, 115A, 1194 (2011)
  27. T. Gonjo, Y. Futami, Y. Morisawa, M.J. Wójcik and Y. Ozaki. Hydrogen Bonding Effects on the Wavenumbers and Absorption Intensities of the OH Fundamental and the First, Second and Third Overtones of Phenol and 2,6-Dihalogenated Phenols Studied by Visible/Near-Infrared/Infrared Spectroscopy and Density Functional Theory Calculations. JOURNAL OF PHYSICAL CHEMISTRY, 115A, 9845 (2011)
  28. Y. Futami, Y. Morisawa, Y. Ozaki, Y. Hamada, M.J. Wójcik and Y. Ozaki. The Dielectric Constant Dependence of Absorption Intensities and Wavenumbers of the Fundamental and Overtone Transitions of Stretching Vibration of the Hydrogen Fluoride Studied by Quantum Chemistry Calculations. JOURNAL OF MOLECULAR STRUCTURE, 1018, 102 (2012)
  29. M. Brela, J. Stare, G. Pirc, M. Sollner-Dolenc, M. Boczar, M.J. Wójcik and J. Mavri. Car-Parrinello Simulation of the Vibrational Spectrum of a Medium Strong Hydrogen Bond by Two-Dimensional Quantization of the Nuclear Motion: Application to 2-Hydroxy-5-Nitrobenzamide. JOURNAL OF PHYSICAL CHEMISTRY, 116B, 4510 (2012)
  30. M.J. Wójcik, P. Blaise, J. Sadlej and H. Flakus. Recent Advances in Spectroscopy of Hydrogen-Bonded Systems. JOURNAL OF ATOMIC, MOLECULAR AND OPTICAL PHYSICS, 2012, ID 174236 (2012)
  31. M.J. Wójcik, M. Boczar and £. Boda. Theoretical Studies of Dynamic Interactions in Excited States of Hydrogen-Bonded Systems. JOURNAL OF ATOMIC, MOLECULAR AND OPTICAL PHYSICS, 2012, ID 985490 (2012)
  32. M.J. Wójcik, J. Kwiendacz and M. Boczar. Theoretical Model for Infrared Spectra of Hydrogen-Bonded 2,4-Dithiouracil Crystal. AIP CONFERENCE PROCEEDINGS, 1504, 548 (2012)
  33. M.Z. Brela, M.J. Wójcik, M. Boczar, R. Hashim. Car-Parrinello Simulation of the Vibrational Spectra of Strong Hydrogen Bonds with Isotopic Substitution Effects: Application to Oxalic Acid Dihydrate. CHEMICAL PHYSICS LETTERS, 558, 88 (2013)
  34. M.J. Wójcik, J. Kwiendacz, M. Boczar, £. Boda, Y. Ozaki. Quantum-Mechanical and Car–Parrinello Molecular Dynamics Simulations of Infrared Spectra of Crystalline Imidazole. JOURNAL OF MOLECULAR STRUCTURE, 1072, 2 (2014)
  35. E. Wierzbicka, M. Boczar, M.J. Wójcik. Investigation of Hydrogen Bonds Properties in the Terephthalic Acid Crystal, Using Molecular Dynamics Method. SPECTROCHIMICA ACTA, 130A, 488 (2014)
  36. M.J. Wójcik, M. G³ug, M. Boczar, £. Boda. Spectroscopic Signature for Ferroelectric Ice. CHEMICAL PHYSICS LETTERS, 612, 162 (2014)
  37. M.J. Wójcik. Theoretical Modeling of Vibrational Spectra and Proton Tunneling in Hydrogen-Bonded Systems. ADVANCES IN CHEMICAL PHYSICS, to appear in vol. 160 (2015)

Selected conferences:
  1. Gordon Research Conference "Water and Aqueous Solutions", Holderness School, New Hampshire, USA, August 2000 (poster D. Jamróz and M.J. Wójcik "Solvation of Cr3+ Cation in Water-Acetonitrile Mixture Studied by IR Spectroscopy")
  2. III International Conference "Vibrational Spectroscopy in Materials Science", Kraków, September 2000 (plenary lecture M.J. Wójcik "Dynamic Interactions and Proton Tunneling in Hydrogen-Bonded Systems")
  3. The 2000 International Chemical Congress of Pacific Basin Societies, Honolulu, USA, December 2000 (lecture M.J. Wójcik "Dynamic Interactions in Hydrogen-Bonded Systems", and poster M.J. Wójcik, H. Nakamura, S. Iwata and W. Tatara "Theoretical Study of Multidimensional Proton Tunneling in the Excited State of Tropolone"
  4. 42 Sanibel Symposium, St. Augustine, Florida, USA, February-March 2002 (M.J. Wójcik - IBM-Lowdin Award, and poster "Dynamic Interactions and Proton Tunneling in Hydrogen-Bonded Systems")
  5. Japanese-Polish Seminar "Advances in Hydrogen Bond Research", Tsukuba, Japonia, June 2002 (M.J. Wójcik - organizer of seminar, plenary lecture "Theoretical Modeling of Vibrational Spectra of Hydrogen-Bonded Systems", and session chairman)
  6. International Conference "Horizons in Hydrogen Bond Research", Berlin, Germany, September 2003 (plenary lecture M.J. Wójcik "Theoretical Studies of Dynamic Interactions in Hydrogen-Bonded Systems")
  7. Gordon Research Conference "Isotopes in Biological & Chemical Sciences", Ventura, USA, February 2004 (poster M.J. Wójcik "Theoretical Studies of Dynamic Interactions in Hydrogen-Bonded Systems")
  8. XXVII European Congress on Molecular Spectroscopy, Kraków, September 2004 (M.J. Wójcik - organiser of session "Spectroscopy of Hydrogen-Bonded Systems", plenary lecture (co-authors M. Boczar and £. Boda) "Theoretical Study of Vibrational Spectra of Salicylic Acid and Its Deuterated Derivative", and session chairman)
  9. Gordon Research Conference "Isotopes in Biological & Chemical Sciences", Ventura, USA, February 2006 (posters M. Boczar, £. Boda and M.J. Wójcik "Theoretical Model for a Tetrad of Hydrogen Bonds and Its Application to Interpretation of Infrared Spectra of Salicylic Acid", and M.J. Wójcik, P. Blaise and O. Henri-Rousseau "Theoretical Interpretation of the Line Shape of the Gasous Acetic Acid Cyclic Dimer")
  10. XII International Congress of Quantum Chemistry, Kyoto, Japan, May 2006 (poster M.J. Wójcik "Dynamics of Protons in Hydrogen Bonds Studied by Theoretical Methods and Vibrational Spectroscopy")
  11. International Conference of Computational Methods in Sciences and Engineering, Chania, Greece, October-November 2006 (M.J. Wójcik - organiser of symposium "Advances in Hydrogen Bond Research" 2 lectures "Dynamics of Protons in Hydrogen Bonds Studied by Theoretical Methods and Vibrational Spectroscopy" Part I and II, co-author of 2 lectures presented by N. Rekik from Tunesia, and chairman of session)
  12. Marie Curie Chair Conference "Recent Advances in Laser Spectroscopy and Laser Technology", £ód¼, Poland, May 2007 (M.J. Wójcik - invited lecture "Theoretical Modeling of Vibrational Spectra and Multidimensional Proton Tunneling in Hydrogen-Bonded Systems" and chairman of session)
  13. Marie Curie Chair Workshop and MBI Seminar "Recent Advances in Medical Diagnostics by Optical Methods", Berlin, Germany, May 2008 (M.J. Wójcik - invited lecture "Theoretical and Spectroscopic Study of Infrared Spectra of Hydrogen-Bonded Molecular Crystals" and chairman of session)
  14. Marie Curie Chair Workshop and MBI Seminar "Recent Advances in Medical Diagnostics by Optical Methods", Berlin, Germany, May 2008 (£. Boda - comunicate "Theoretical Study of Proton Tunneling in the Excited State of Tropolone")
  15. Congress of the World Association of Theoretical and Computational Chemists, Sydney, Australia, September 2008 (M.J. Wójcik - comunicate "Dynamics of Protons in Hydrogen Bonds Studied by Theoretical Methods and Vibrational Spectroscopy")
  16. TAM Conference, Stuttgart, Germany, December 2008 (M.J. Wójcik - lecture "Theoretical Studies of Dynamic Interactions in Vibrational Spectra and Proton Tunneling in Hydrogen-Bonded Systems")
  17. TAM Conference, Barcelona, Spain, June 2011 (M.J. Wójcik - lecture "Theoretical Modeling of Vibrational Spectra and Multidimensional Proton Tunneling in Hydrogen-Bonded Systems")
  18. Central European School on Physical Organic Chemistry “Self-Organization and Interactions Behind”, Przesieka, May 2012 (M.J. Wójcik - invited lecture „Dynamic Interactions in Infrared Spectra of Hydrogen-Bonded Systems”)
  19. TAM 2012 MEETING, Amsterdam, Holandia, June 2012 (M.J. Wójcik - lecture „Dynamic Interactions in Infrared Spectra of Hydrogen-Bonded Systems”)
  20. Conference on Theory and Applications of Computational Chemistry, Pavia, W³ochy, September 2012 (M.J. Wójcik - lecture „Theoretical Simulations of Vibrational Spectra of Hydrogen-Bonded Systems”)
  21. 5èmes Journèes de Dynamique du Sud-Ouest, Perpignan, Francja, June 2013 (M. Boczar, M.J. Wójcik - invited lecture “Empoyment of Car-Parrinello molecular dynamics in research of systems with hydrogen bonds” and posters M. G³ug, M. Boczar, M.J. Wójcik - “Experimental investigation and Car-Parrinello molecular dynamic simulation of infrared spectra of crystalline benzoic acid and its deuterated derivatives”) and E. Wierzbicka, M. Boczar, M.J. Wójcik - “Investigation of properties of hydrogen bonds in the paraphtalic acid crystal, using molecular dynamics method”)
  22. Current Trends in Theoretical Chemistry VI, Krakow, September 2013, (E. Wierzbicka, M. Boczar, M.J. Wójcik - poster “CPMD simulation of hydrogen bond dynamics in the terephthalic acid crystal”)

M.J. Wójcik - lectures at foreign universities and scientific institutions: Japan (Tokyo, Yokohama, Chiba, Saitama, Tsukuba, Sapporo, Sendai, Iwaki, Kyoto, Osaka, Kobe, Sanda, Hiroshima, Fukuoka, Kumamoto, Kagoshima, Okinawa), China (Shanghai), France (Paris, Bordeaux, Perpignan, Grenoble), Italy (Rome, Florence, Padova), Spain (Barcelona), Switzerland (Bazylea), Germany (Heidelberg, Munich, Berlin), Norway (Oslo, Tromso), Island (Reykjavik), Republic of South Africa (Durban, Cape Town), Sweden (Uppsala), Chile (Santiago), Brasil (Rio de Janeiro), USA (Chicago, Santa Barbara, Atlanta, Berkeley, Jackson, Honolulu, New York, New Haven), New Zealand (Auckland, Dunedin), Malaysia (Kuala Lumpur)

 

Modified by: Mariusz Pilch, 2017-10-30 18:16:51
   

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