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Theoretical Molecular Physics Group

 
 

group members
 
Professor Marek Pawlikowski, Professor
 
Joanna Zams, Msc

basic information
 

 



Main research fields
  1. Theoretical exploration of molecular dynamics in ground and excited electronic states of chemical species. The description and interpretation of resonance Raman (RR), circular dichroism (CD) and magnetic circular dichroism (MCD) characteristics in terms of vibronic coupling theory. Implementation and development of quantum chemical ab initio and semiempirical methods (MCSCF, HF-SCF, CNDO, MNDO and DFT) for spectroscopic purposes.
  2. Development of computational methods appropriate for description of large molecular systems.
  3. Vibronic coupling models applied to examine structural aspects of molecules regarded as dimers, trimers and tetramers containing identical chromofores. Development of different theoretical approaches in order to study nonradiative processes in biological systems, such as PCP complexes.
  4. The molecular dynamic studies of degenerate nuclear motions in the ground state of highly symmetrical molecules. Vibrational magnetic moment determination in order to interpret magnetic vibrational circular dichroism (MVCD) spectra.
  5. Symmetry properties of the Schrödinger operator and group of conformal transformations. Galilei transformation in molecular quantum mechanics. Application to hydrogen bonding theory.

Current research projects
  1. Research on excited electronic states of model compounds important in biology: porphyrins, polyenes, carotenoids.
  2. Implementation of the effective methods for description of electron correlation effects in the framework of the elongation method.
  3. Application of GPU and FPGA devices for acceleration of quantum-chemical calculations.
  4. Implementation of fully linearly scaling algorithms for HF/KS/MP2 calculations.
  5. The theory of Franck-Condon and Dushinsky effects. An application to the spectral properties of naphthalimides.

Recent papers
  1. Korchowiec J, de Silva P, Makowski M, Gu FL, Aoki Y
    Elongation cutoff technique at Kohn-Sham level of theory
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, DOI: 10.1002/qua.22562
  2. Makowski M, Korchowiec J, Gu FL, Aoki Y
    Describing electron correlation effects in the framework of the elongation method - Elongation-MP2: Formalism, implementation and efficiency
    JOURNAL OF COMPUTATIONAL CHEMISTRY, DOI: 10.1002/jcc.21462
  3. Korchowiec J, Lewandowski J, Makowski M, Gu FL, Aoki Y
    Elongation Cutoff Technique Armed with Quantum Fast Multipole Method for Linear Scaling
    JOURNAL OF COMPUTATIONAL CHEMISTRY 30 (15): 2515-2525 2009
  4. Zazakowny P, Pawlikowski MT, Sterzel M
    The vibronic structures of absorption and magnetic circular dichroism (MCD) in the low energy 1(1)B(2u) and 1(1)B(3u) states of 1,4,5,8-naphthalenetetracarboxy dianhydride. The analysis in terms of DFT and CASSCF methods
    CHEMICAL PHYSICS LETTERS 472 (1-3): 55-59 2009
  5. Mazur G, Makowski M
    Development and Optimization of Computational Chemistry Algorithms
    COMPUTING AND INFORMATICS 28 (1): 115-125 2009
  6. Andrzejak M, Pawlikowski MT
    Vibronic Effects in the 1(1)Bu(1(1)B(2)) Excited Singlet States of Oligothiophenes. Fluorescence Study of the 1(1)A(g)(1(1)A(1)) ← 1(1)B(u)(1(1)B(2)) Transition in Terms of DFT, TDDFT, and CASSCF Methods
    J PHYS CHEM A 112 (51): 13737-13744 DEC 25 2008
  7. Zazakowny P, Makowski M, Zomerska K, Pawlikowski MT
    The vibronic effects in the 1(1)B(2) and 2(1)A(1) states of 1,3-dicyanomethylene croconate dianion: The resonance Raman study in terms of CASSCF and DFT methods
    CHEMICAL PHYSICS LETTERS 448 (1-3): 49-53 2007


 

Modified by: Mariusz Pilch, 2021-03-18 12:40:28
   

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