Wrocław University of Science and Technology Faculty of Chemistry
IAM.PWR.EDU.PLInstitute of Advanced Materials

INSTITUTE OF ADVANCED MATERIALS

Molecular Physical Chemistry Group

Group head: Prof. Tadeusz Andruniów

The Molecular Physical Chemistry Group studies how molecular structure and interactions determine chemical reactivity and the response of matter to light. Quantum-chemical modelling and molecular simulations are combined with spectroscopy, crystallography and experiments on photoresponsive materials, linking processes at the electronic scale with behaviour in crystals, polymers and liquid crystals.

Research areas

Excited states and biological photophysics

Modelling of visual pigments and fluorescent proteins connects electronic structure and the molecular environment with excited-state relaxation, resonance Raman spectra and two-photon absorption. These studies examine the mechanisms responsible for the measured optical response.

Intermolecular interactions and catalysis

Computational methods are developed and applied to molecular interactions, enzyme reaction mechanisms and molecular recognition. Catalytic-field analysis and nonempirical interaction models are used to investigate how the surroundings change reaction barriers and binding.

Photoresponsive materials and optofluidics

Experimental work concerns photochromism, holographic recording and optical nonlinearities in molecular crystals, liquid crystals and polymers. Related studies address laser-induced surface structuring, thermocapillary flows and the manipulation of microscopic objects with light.

Crystal structure and photochemical transformations

Diffraction and optical measurements are used to study molecular crystals and transformations induced by irradiation. Studies under pressure examine how the space available around a reacting molecule affects the course of a photochemical reaction.

Energy transfer, photochemistry and chemical origins of life

Robert W. Góra’s Theoretical Photochemistry Lab develops EOP-TI descriptions of excitation energy transfer and investigates nonadiabatic photochemical mechanisms, prebiotic reaction pathways and molecular optical properties. The current topics and selected publications are maintained on the laboratory website.

THEORETICAL PHOTOCHEMISTRY LAB

Robert W. Góra’s laboratory

Current research topics, group members and publication highlights are available at huckel.pl.

Visit the lab ↗Research topics →Lab members →

People

Methods and facilities

The group combines molecular modelling and quantum chemistry with optical spectroscopy, laser experiments and single-crystal diffraction. The facilities listed below support work on molecular materials, light-responsive soft matter and structure–property relationships.

CAMM.PWR.EDU.PL  server hosting  CAMM  library for  aminoacid sidechain conformers, software  to  evaluate  static  and  dynamic  catalytic fields,  MED  nonempirical  scoring of inhibitory activity.

  • Laser Ar+, Innova Coherent 4W, lines from UV to Vis;
  • Laser Nd:YAG Surelite II, 10 ns, 0.5 J, 10 Hz;
  • Laser Ar+ Lexel 95;10W, lines from UV to Vis
  • Fiber lasers: λ = 405 nm, λ = 450 nm, λ = 530 nm, λ = 808 nm, λ = 1064 nm;
  • Semiconductor lasers: 372 nm, 405 nm, 465 nm;
  • Thermal imaging camera FLIR E96;
  • Inverted optical microscope Olympus IX 71;
  • Optical microscopes;
  • Atomic force microscope (AFM);
  • Spectrophotometer UV-Vis;
  • Spatial light modulator (SLM), PLUTO, Holoeye;
  • Optical coherence tomography (OCT);
  • 3D printers.
  • Single crystal X-ray diffractometer, high pressure cells, low and high temperature systems, UV-vis radiation device

Molecular Modeling  Laboratory  in room  414 A3   – 12  workstations for  students  +  server  with  Cambridge Structural Database  and molecular modelling software. 

Selected publications

  • Grabarek, D.; Andruniów, T. The Role of Hydrogen Bonds and Electrostatic Interactions in Enhancing Two‐Photon Absorption in Green and Yellow Fluorescent Proteins, ChemPhysChem 23, e202200003 (2022): DOI: 10.1002/cphc.202200003
  • Yang, X;  Manathunga, M.; Gozem, G.; Léonard, J.; Andruniów, T.; Olivucci, M. Quantum–classical simulations of rhodopsin reveal excited-state population splitting and its effects on quantum efficiency, Nat. Chem. 14, 441-449 (2022): DOI: 10.1038/s41557-022-00892-6
  • Machalska, E.;  Zajac, G.; Wierzba, A.J.; Kapitán, J.; Andruniów, T.; Spiegel, M.; Gryko, D.; Bouř, P.; Baranska, M. Recognition of the true and false resonance Raman optical activity, Angew. Chem. Int. Ed. 60, 21205-21210 (2021): DOI:10.1002/anie.202107600
  • Kedzierski, P ; Moskal, M ; Sokalski, WA. Catalytic Fields as a Tool to Analyze Enzyme Reaction Mechanism Variants and Reaction Steps, J.Phys.Chem.B, 125, 11606-11616 (2021) DOI:10.1021/acs.jpcb.1c05256
  • Jedwabny, W. ; Dyguda-Kazimierowicz, E. ; Pernal, K. ; Szalewicz, K. ; Patkowski, K., Extension of an Atom-Atom Dispersion Function to Halogen Bonds and Its Use for Rational Design of Drugs and Biocatalysts, J. Phys.Chem.A., 125, 1787-1799 (2021)
    DOI:10.1021/acs.jpca.0c11347
  • B. Błasiak, W. Bartkowiak and R. W. Góra, An effective potential for Frenkel excitons, Phys. Chem. Chem. Phys., 2021, 23, 1923–1935
  • Grabarek, D.; Andruniów, T. What is the Optimal Size of the Quantum Region in Embedding Calculations of Two-Photon Absorption Spectra of Fluorescent Proteins? J. Chem. Theory Comput. 16, 6439-6455 (2020): DOI: 10.1021/acs.jctc.0c00602
  • Grabarek, D.; Andruniów, T. Removing artifacts in polarizable embedding calculations of one-and two-photon absorption spectra of fluorescent proteins, J. Chem. Phys. 153, 215102 (2020): DOI: 10.1063/5.0023434
  • Beker, W and Sokalski, W.A., Bottom-Up Nonempirical Approach To Reducing Search Space in Enzyme Design Guided by Catalytic Fields, J.Chem.Theor.Comp., 16, 3420-3429 (2020): DOI:10.1021/acs.jctc.0c00139
  • Kedzierski, P. ; Zaczkowska, M. ; Sokalski, W.A., Extreme Catalytic Power of Ketosteroid Isomerase Related to the Reversal of Proton Dislocations in Hydrogen-Bond Networks, J.Phys.Chem.B, 124, 3661-3666 (2020) DOI:10.1021/acs.jpcb.0c01489
  • J. Xu, V. Chmela, N. J. Green, D. A. Russell, M. J. Janicki, R. W. Góra, R. Szabla, A. D. Bond and J. D. Sutherland, Selective prebiotic formation of RNA pyrimidine and DNA purine nucleosides, Nature, 2020, 582, 60–66.
  • K. E. Szkaradek, P. Stadlbauer, J. Šponer, R. W. Góra and R. Szabla, UV-induced hydrogen transfer in DNA base pairs promoted by dark nπ* states, Chem. Commun., 2020, 56, 201–204.
  • Chojnacka, M. ; Feliks, M. ; Beker, W. ; Sokalski, W.A., Predicting substituent effects on activation energy changes by static catalytic fields, J.Mol.Model. 24, 28 (2018)
    DOI:10.1007/s00894-017-3559-6
  • M. Bełej, K. Grześkiewicz, A. Miniewicz, Laser light-induced deformation of free surface of oil due to thermocapillary Marangoni phenomenon: experiment and computational fluid dynamics simulations, Physics of Fluids 34 (2022) 082104, https://doi.org/10.1063/5.0096610.
  • B. Krajewski, S. S. Rajput, M. Chołuj, E. Wojaczyńska, A. Miniewicz, A. Md. Mehboob, R. Zaleśny, First-order hyperpolarizabilities of propellanes: elucidating structure-property relationships, Physical Chemistry Chemical Physics 24 (2022) 13534, https://doi.org/10.1039/D2CP00381C.
  • K. Kamińska, D. Iwan, A. Iglesias-Reguant, W. Spałek, M. Daszkiewicz, A. Sobolewska, R. Zaleśny, E. Wojaczyńska, S. Bartkiewicz, Synthesis, spectroscopic and computational studies of photochromic azobenzene derivatives with 2-azabicycloalkane scaffold, Journal of Molecular Liquids 363 (2022) 119869, https://doi.org/10.1016/j.molliq.2022.119869.
  • A. Miniewicz, M. Ślemp, J. Pfleger, Organic nanocrystal fabrication using the process of resonant secod-harmonic generation of light, ACS Omega 6 (2021) 10547, https://doi.org/10.1021/acsomega.0c05156.
  • A. Miniewicz, A. Sobolewska, W. Piotrowski, P. Karpiński, S. Bartkiewicz, E. Schab-Balcerzak, Thermocapillary Marangoni flows in azopolymers, Materials 13 (2020) 2464, https://doi.org/10.3390/ma13112464.
  • H. Orlikowska, A. Sobolewska, S. Bartkiewicz, Light-responsive surfactants: photochromic properties of water-soluble azobenzene derivatives, Journal of Molecular Liquids 316 (2020) 113842, https://doi.org/10.1016/j.molliq.2020.113842.
  • K. Bujak, A. Wasiak, A. Sobolewska, S. Bartkiewicz, J. G. Malecki, J. E. Nycz, E. Schab-Balcerzak, J. Konieczkowska, A family of azoquinoline derivatives: effect of the substituent at azo linkage on thermal cis-trans isomerization based on an experimental and computational approach, Dyes and Pigments 175 (2020) 108151, https://doi.org/10.1016/j.dyepig.2019.108151.
  • A. Miniewicz, S. Bartkiewicz, E. Wojaczynska, T. Galica, R. Zalesny, R. Jakubas, Second harmonic generation in nonlinear optical crystals formed from propellane-type molecules, Journal of Materials Chemistry C 7 (2019) 1255, https://doi.org/10.1039/C8TC05268A.
  • K. Bujak, H. Orlikowska, A. Sobolewska, E. Schab-Balcerzak, H. Janeczek, S. Bartkiewicz, J. Konieczkowska, Azobenzene vs azopyridine and matrix molar masses effect on photoinduced phenomena, European Polymer Journal 115 (2019) 173, https://doi.org/10.1016/j.eurpolymj.2019.03.028.
  • A. Miniewicz, H. Orlikowska, A. Sobolewska, S. Bartkiewicz, Kinetics of thermal cis–trans isomerization in a phototropic azobenzene-based single-component liquid crystal in its nematic and isotropic phases, Physical Chemistry Chemical Physics 4 (2018) 2904, https://doi.org/10.1039/C7CP06820D.
  • J. Noga, A. Sobolewska, S. Bartkiewicz, M. Virkki, A. Priimagi, Periodic surface structures induced by a single laser beam irradiation, Macromolecular Materials and Engineering 302 (2017) 1600329, https://doi.org/10.1002/mame.201600329.
  • H. Orlikowska, A. Sobolewska, A. Miniewicz, S. Bartkiewicz, Application of the novel dynamic thermo-optical analysis for identification of the sequence of mesophases in thermotropic liquid crystal, Liquid Crystals 44 (2017) 1157, https://doi.org/10.1080/02678292.2016.1269371.
  • A. Miniewicz, C. Quintard, H. Orlikowska, S. Bartkiewicz, On the origin of the driving force in the Marangoni propelled gas bubble trapping mechanism, Physical Chemistry Chemical Physics 19 (2017) 18695, https://doi.org/10.1039/C7CP01986F.
  • K. Dradrach, S. Bartkiewicz, A. Miniewicz, Photonic vortices induced in a single-component phototropic liquid crystal, Physical Chemistry Chemical Physics 18 (2016) 3832, https://doi.org/10.1039/C5CP07030A.
  • A. Miniewicz, S. Bartkiewicz, H. Orlikowska, K. Dradrach, Marangoni effect visualized in two-dimensions optical tweezers for gas bubbles, Scientific Reports 6 (2016) 34787, https://doi.org/10.1038/srep34787.
  • J. Noga, A. Sobolewska, S. Bartkiewicz, Z. Galewski, Holographic recording in chiral and linear isomers of single-component phototropic liquid crystals: an experiment and theoretical approach. Liquid Crystals 43 (2016) 758, https://doi.org/10.1080/02678292.2016.1142014.
  • S. Bartkiewicz, A. Miniewicz, Whirl-enhanced continuous wave laser trapping of particles, Physical Chemistry Chemical Physics 17 (2015) 1077, https://doi.org/10.1039/C4CP04008B.
  • A. Sobolewska, S. Bartkiewicz, Single beam test (SBT) as a criterion for the resolution of holographic recording, Journal of Materials Chemistry  C 3 (2015)  5616, https://doi.org/10.1039/C5TC00223K
  • B. Krajewski, S. S. Rajput, M. Chołuj, E. Wojaczyńska, A. Miniewicz, A. Md. Mehboob, R. Zaleśny, First-order hyperpolarizabilities of propellanes: elucidating structure-property relationships, Physical Chemistry Chemical Physics, 24, 13534-13541 (2022).  https://doi.org/10.1039/D2CP00381C
Earlier research projects
  1. NCN OPUS  grant 2017/27/B/ST4/01327 Investigation of optofluidic phenomena in liquids and soft matter employing optothermal Marangoni effect, National Science Centre (NCN) Poland, OPUS grant, UMO-2018/29/B/ST3/00829, 803 400 PLN, 2019-05-06 – 2022-05-05.
  2. Studies of photochromic materials with order imposed by liquid crystalline and polymeric structures – the new systems for photonics, NCN, OPUS grant, UMO-2014/15/B/ST8/00115, 896 000 PLN, 2015-08-03 – 2018-12-02.
  3. Study of photorefractive properties in hybrid nanophotonic systems, NCN, OPUS grant, UMO-2011/03/B/ST5/01021, 779 000 PLN, 2012-08-20 – 2014-08-1
  4. Graphene based artificial leaf (completed) – financed by National Centre of Science in Poland. This one is about CO2 reduction in a photo-electrochemical process. The graphene is functionalized with a metal complex, that facilitates the electron transfer and decreases the overpotential.
  5. Multiscale modeling for photo-electrochemical interfaces (completed) – financed by EU and NCN in Poland, carried out in collaboration within a consotrium with Dutch Institute For Fundamental Energy Research (Eindhoven, The Netherlands), Universidad Pablo de Olavide (Seville, Spain), Technische Universiteit Delft (The Netherlands) and of course us: Wrocław University of Science and Technology (Poland).
  6. Computational materials sciences for efficient water splitting with nanocrystals from abundant elements – CA18234 . A COST action and collaborative effort of 18 countries. You can find more details on the action website (https://comp-h2o-split.eu/).
  7. Catalytic fields as tool for theoretical analysis and design of catalysts, NCN OPUS grant 2017/27/B/ST4/01327 (2 X 2018- 2 X2023), 500 515 PLN.