Research groups

Structural Roentgenography Group

The scientific activity of the group is focused on monitoring structural transformations in crystals by crystallographic methods. In particular:
- structural changes brought about by photochemical reactions in ambient and high pressure conditions
- structural changes induced by high pressure and temperature.
The group possesses the following equipment:
- a single crystal X-ray diffractometer with a modern CCD detector
- a high pressure cell (DAC)
- high and low temperature devices
- a system for photoinduction
- crystallographic programs.


Physical Chemistry



The Physical Chemistry Group joins two research activities: experimental and theoretical ones. The experimentalists of the group focus on the investigations of organic crystals by means of vibrational IR, Raman and IINS spectroscopies, X-ray structural analysis and calorimetry. We are in possession or we have an easy access to the following apparatus: PerkinElmer FTIR System 2000. Jobin Yvon Raman Spectrograph T 64000 with triple monochromator and CCD camera, Kuma Diffraction X-ray single crystal diffractometer equipped with an area detector and an Oxford Cryosystem cooling unit and PerkinElmer DSC calorimeter.

The main subject of our studies is a search for structure–property relationship in organic compounds. Especially interesting for us are nonlinear optical properties (NLO) of crystals as, for example: m-nitroaniline, m-nitrophenol, sucrose, p-isopropylphenol and the relation of NLO to vibrational spectra and structural instabilities. Ab initio quantum chemical calculations are also used as a tool of studies. The second main interest of the group is a relationship between crystal structures and intermolecular interactions in polymorphic modifications.

The theoretical group concerns on applications of the Density Functional Theory in chemical problems. Electronegativity and chemical hardness have been explored as a novel tool for description of the properties of bonded atoms. Quantum chemical methods have been used as a source of numerical results. A new, separate object of research is a problem of self-organization. Kinetic analysis of nonlinear processes is pursued by means of theoretical methods.



Graduate students:

Physics and Chemistry of Molecular Materials

The research of the group concentrates on various molecular materials applicable in photonics, molecular electronics and sensing technologies.



Graduate Students

Undergraduate Students



Information about Organometallic in nanophotonics group can be found here

Detailed information can be found on the group homepage.

Advanced Materials Engineering and Modelling Group


Research activity of the  molecular modeling  group concentrates on the development of new computational methods for application in materials science and biotechnology, theoretical design of molecular materials and modeling of molecular mechanisms of chemical processess. In particular:

Academic Staff

Graduate students

Undergraduate students

Former group members and coworkers:


Organized events:

Co-organized events:

The MMQC Group, November 2005

MMQC Seminars

Photogallery of the MMQC Group

November 2005

The MMQC Group, November 2005 The MMQC Group, November 2005


The MMQC Group in 1995 The MMQC Group in 1995

The MMQC Group in 1975

Theoretical Chemistry

Faculty & Staff

Graduate students

Team, Spring 2011
Undergraduate students
Former group members and coworkers

Our group was formed in 2008 under the auspices of Institute of Physical and Theoretical Chemistry. The institute is part of Chemistry Department at the Wrocław University of Technology. Our research group currently consists of six faculty members and six graduate students. Our main research topics follow.

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Research Topics

Research Topics

Linear and nonlinear optical properties of molecular systems:

  • theory and computations of electronic and vibrational (hyper)polarizabilities
  • simulations of multiphoton absorption in organic compounds
  • electronic structure of π-conjugated systems
  • interaction-induced (hyper)polarizabilities in molecular clusters
  • theory and computations of solvent effects on molecular properties

Analysis of the nature of intermolecular interactions

  • development of ab initio methods for analysis of intermolecular interactions in molecular complexes including open shell and excited state species
  • studies of the influence of external potential on intermolecular interactions via effective hamiltonian approach combined with approximate models of solvent (PCM, SCRF) and effective fragment potentials
  • studies of nonadditivity of intermolecular interactions
  • studies on the stepwise solvation of molecular anions
  • applications of the quantum theory of atoms in molecules (QTAIM) in studies of intermolecular interactions focusing on the hydrogen-bonded systems

Formalism and aplications of explicitly correlated wave functions

  • stability and properties of positronic atoms and molecules
  • interaction of antihydrogen with normal matter

Modeling of charge transport in organic materials:

  • calculations of charge carrier mobility
  • influence of energetic and structural disorder on charge transport properties

Characteristics of molecular switches

Imaging Science

Research area:




Piotr Nowak, Ph.D., D.Sc.
Wybrzeże Stanisława Wyspiańskiego 27,
PL 50-370 Wrocław,
Phone: +48 (71) 320 32 43, +48 (71) 320 24 85
Fax: +48 (71) 320 33 64

Technologies elaborated for Polish photochemical, photographic and graphic arts industry:


International conferences:


Imaging science laboratory performing the following services:
Specialists measurements:

Laboratory scale production:


Organometallics in Nanophotonics


This research group was originally formed to carry out research related to the Foundation for Polish Science "Welcome" grant "Organometallics in Nanophotonics" 



Marek Samoć (Head of the group)

Krzysztof Janus

Katarzyna Matczyszyn

Marcin Nyk

Joanna Olesiak-Bańska


Janusz Szeremeta

Leszek Mazur

Dominika Wawrzyńczyk

Graduate Students

Marta Gordel

Radosław Kołkowski

Katarzyna Brach 

Magdalena Klekotko

Magdalena Waszkielewicz

Jan Zaręba

Karolina Kinastowska

Marco Deiana 



Administrative and technical staff

Institute administrator: Marianna Chmiel  M.Sc.

Room: A-2/ 415

Phone: +48 (71) 320 43 19

Fax: +48 (71) 320 33 64