Scope of research
- density functional theory, molecular dynamics simulations, multiscale modeling
- virtual materials design using automated workflows
- spectroscopic properties of matter from DFT and TDDFT
- photophysical phenomena in metal-organic frameworks
- adsorption of molecules on surfaces, bond breaking and formation
- intra- and intermolecular noncovalent interactions, including H-bonds, stacking interactions
- design and structuring of macromolecules
- assembly of biologically active molecules
News
Special Research Topic Collection entitled "Assembly-Modulated Optoelectronic and Photonic Materials" within Frontiers in Physics and Frontiers in Chemistry is now opened. You are welcomed to submit your abstracts and manuscripts!
Current projects
-
"Virtual Design of Chiral Alignment Materials for Determination of Absolute Configuration of Complex Molecules" (
P13) together with
Prof. Burkhard Luy within
Virtmat
- Laureate of the support program for excellent junior scientists on their way to professorship - Brigitte-Schlieben-Lange-Programm (Ministry of Science, Research and Art of Baden-Württemberg). Project entitled “Structuring of polymers with multiscale modelling and simulation: towards design of functionality of soft matter”
- "Thin MOF films with photoswitchable electronic properties and On-Off conductance" within Coordination Networks: Building Blocks for Functional Systems DFG Priority Program 1928
- "Multiscale Modeling of Chemical Vapor Deposition" (P3) within Research Training Group RTG 2540: Tailored Scale-Bridging Approaches to Computational Nanoscience
- "Changes in structure, dispersity and phase behavior of virus-like particles (VLPs) with varying antigen epitopes under chemical and mechanical stress" (A9) within DiSPBiotech (SPP 1934)
We are constantly searching for highly motivated people interested in ab initio calculations of photophysical properties, molecular dynamics simulations of soft matter or development of multiscale modelling techniques! Do not hesitate to contact us for more details.
List of publications
34. Twisting of Porphyrin by Assembly in a Metal-Organic Framework yielding Chiral Photoconducting Films for Circularly-Polarized-Light Detection
C. Li, H. Schopmans, L. Langer, S. Marschner, A. Chandresh, J. Bürck, Y. Tsuchiya, A. Chihaya, W. Wenzel, S. Bräse, M. Kozlowska, L. Heinke
33. Challenges and Opportunities in 3D Laser Printing Based on (1+1)-Photon Absorption
V. Hahn, M. Bojanowski, P. Rietz, F. Feist, M. Kozlowska, W. Wenzel, E. Blasco, S. Bräse, C. Barner-Kowollik, M. Wegener
32. Hierarchical Coarse-Grained Strategy for Macromolecular Self-Assembly: Application to Hepatitis B Virus-Like-Particles
P. N. Depta, M. Dosta, W. Wenzel, M. Kozlowska, S. Heinrich
31. Two- and three-photon processes in photoinitiators for 3D laser printing
A. Mauri, P. Kiefer, P. Neidinger, T. Messer, N. M. Bojanowski, L. Yang, S. Walden, A. Unterreiner, C. Barner-Kowollik, M. Wegener, W. Wenzel, M. Kozlowska
30. Analytical model of CVD growth of graphene on Cu (111) surface
I. Popov, P. Bügel, M. Kozlowska, K. Fink, F. Studt, D. I. Sharapa
29. Determination of specific and non-specific protein-protein interactions for beta-lactoglobulin by analytical ultracentrifugation and membrane osmometry experiments
M. J. Uttinger, C. Hundschell, V. Lautenbach, S. Pusara, S. Bäther, T. Heyn, J. Keppler, W. Wenzel, J. Walter, M. Kozlowska, A. Wagemans, W. Peukert
28. Solid and Hollow Poly(p-xylylene) Particle Synthesis via MOF-templated Chemical Vapor Polymerization
S. Begum, F. Behboodi-Sadabad, Y. Pramudya, C. Dolle, M. Kozlowska, S. Gorji, S. Heißler, A. Welle, Z. Hassan, W. Wenzel, Y. Eggeler, S. Bräse, J. Lahann, M. Tsotsalas
27. Automated Virtual Design of Organic Semiconductors Based on Metal-Organic Frameworks
M. Mostaghimi, C. R. C. Rêgo, R. Haldar, C. Wöll, W. Wenzel, M. Kozlowska
26. A coarse-grained xDLVO model for colloidal protein-protein interactions
S. Pusara, P. Yamin, W. Wenzel, M. Krstić, M. Kozlowska
25. Interplay of structural dynamics and electronic effects in an engineered assembly of pentacene in a metal-organic framework
R. Haldar, M. Kozlowska, M. Ganschow, S. Ghosh, M. Jakoby, H. Chen, F. Ghalami, W. Xie, S. Heidrich, Y. Tsutsui, S. Seki, I. A Howard, B. R Richards, U. Bunz, M. Elstner, W. Wenzel, C. Wöll
24. Monte-Carlo Simulations of Soft Matter using SIMONA: A review of recent applications
M. Penaloza-Amion, E. Sedghamiz, M. Kozlowska, C. Degitz, C. Possel, W. Wenzel
23. Sampling of the conformational landscape of small proteins with Monte Carlo methods
N. Heilmann, M. Wolf, M. Kozlowska, E. Sedghamiz, J. Setzler, M. Brieg, W. Wenzel
Sci. Rep.,
2020, 10:18211, DOI:
10.1038/s41598-020-75239-7
22. (Invited) The Interplay of Conformation and Electronic Structure in Metal Organic Frameworks
Y. Pramudya, M. Kozlowska, S. Heidrich, M. Krstić, R. Haldar, T. Neumann, T. Schloeder, Q. Zhang, F. Symalla, Z. M. Hassan, X. Liu, L. Heinke, C. Woll, W. Wenzel
ECS Transactions,
2020, 98 (8), 3-13, DOI:
10.1149/09808.0003ecst
21. Crystalline assembly of perylene in metal–organic framework thin film: J-aggregate or excimer? Insight into the electronic structure
M. Kozlowska, Y. Pramudya, M. Jakoby, S. Heidrich, L. Pan, B. Richards, I. Howard, C. Woell, R. Haldar, W. Wenzel
20. Tuning Optical Properties by Controlled Aggregation: Electroluminescence Assisted by Thermally‐Activated Delayed Fluorescence from Thin Films of Crystalline Chromophores
R. Haldar, M. Jakoby, M. Kozlowska, M. R. Khan, H. Chen, Y. Pramudya, B. S Richards,
L. Heinke, W. Wenzel, F. Odobel, S. Diring, I. A Howard, U. Lemmer, C. Wöll
19. Sulfur mustard molecule on ZnO surface: structural diversity from first principles calculations
T. Kloeffel, M. Kozlowska, S. Popiel, B. Meyer, P. Rodziewicz
18. Stabilization of Pancake Bonding in (TCNQ)2*- Dimers in the Radical-Anionic Salt (N-CH3-2-NH2-5Cl-Py)(TCNQ)(CH3CN) Solvate and Antiferromagnetism Introduction
T. N. Starodub, E. Čižmár, A. Kliuikov, V. A. Starodub, A. Feher, M. Kozlowska
17. Single-walled carbon nanotubes in tetrahydrofuran solution: microsolvation from first-principles calculations
M. Kozlowska, B. Meyer, P. Rodziewicz
16. New olefin metathesis catalyst bearing N-mesitylimidazole and nitrate ligands - synthesis, activity, and performance in aqueous media
M. Malinowska, M. Kozlowska, A. Hryniewicka, J. W. Morzycki
15. Highly efficient 1D triplet exciton transport in a palladium-porphyrin based surface-anchored metal-organic framework
M. Adams, M. Kozlowska, N. Baroni, M. Oldenburg, R. Ma, D. Busko, A. Turshatov, G. Emandi, M. O. Senge, R. Haldar, C. Wöll, G. U. Nienhaus, B. S. Richards, I. A. Howard
14. Photoconductivity in Metal‐Organic Framework Thin Films
X. Liu, M. Kozlowska, T. Okkali, D. Wagner, T. Higashino, G. Brenner-Weiß, S. M. Marschner, Z. Fu, Q. Zhang, H. Imahori, S. Bräse, W. Wenzel, C. Wöll, L. Heinke
13. Effect of Geometrical Structure, Drying, and Synthetic Method on Aminated Chitosan-Coated Magnetic Nanoparticles Utility for HSA Effective Immobilization
M. Ziegler-Borowska, K. Mylkie, M. Kozlowska, P. Nowak, D. Chelminiak-Dudkiewicz, A. Kozakiewicz, A. Ilnicka, A. Kaczmarek-Kedziera
12. Conductance Photoswitching of Metal–Organic Frameworks with Embedded Spiropyran
S. Garg, H. Schwartz, M. Kozlowska, A. B. Kanj, K. Müller, W. Wenzel, U. Ruschewitz, L. Heinke
11. Solvation of diclofenac in water from atomistic molecular dynamics simulations – interplay between solute-solute and solute-solvent interactions
M. Kozlowska, P. Rodziewicz, T. Utesch, M. A. Mroginski, A. Kaczmarek-Kedziera
10. Structural stability of diclofenac vs. inhibition activity from ab initio molecular dynamics simulations. Comparative study with ibuprofen and ketoprofen
M. Kozlowska, P. Rodziewicz, A. Kaczmarek-Kedziera
9. Intramolecular hydrogen bonds in low molecular weight polyethylene glycol
M. Kozlowska, J. Goclon, P. Rodziewicz
8. New indenylidene-type metathesis catalysts bearing unsymmetrical N-heterocyclic ligands with mesityl and nitrobenzyl substituents
M. Malinowska, M. Kozlowska, A. Hryniewicka, S. Witkowski, J. W. Morzycki
7. Impact of vacancy defects in single-walled carbon nanotube on the structural properties of covalently attached aromatic diisocyanates
M. Kozlowska, J. Goclon, P. Rodziewicz
6. Structural, vibrational and electronic properties of defective single-walled carbon nanotubes functionalised with carboxyl groups. Theoretical studies
J. Goclon, M. Kozlowska, P. Rodziewicz
5. A computational study of intramolecular hydrogen bonds breaking/formation: impact on the structural flexibility of ranitidine molecule
M. Kozlowska, J. Goclon, P. Rodziewicz
4. Covalent functionalization of single-walled carbon nanotubes through attachment of aromatic diisocyanate molecules from first principles
J. Goclon, M. Kozlowska, P. Rodziewicz
3. Noncovalent functionalization of single-walled carbon nanotubes by aromatic diisocyanate molecules: A computational study
J. Goclon, M. Kozlowska, P. Rodziewicz
2. Bis(2,2’:6,2’-terpyridine)ruthenium(II) bis(perchlorate) hemihydrate
M. Kozlowska, P. Rodziewicz, D. M. Brus, J. Breczko, K. Brzezinski
1. Tris(1,10-phenanthroline-k 2 N,N’)ruthenium(II) bis(perchlorate)
M. Kozlowska, P. Rodziewicz, D. M. Brus, J. Czyrko, K. Brzezinski
More details are available here. ORCID ID: 0000-0001-8471-8914.
Scientific projects (PI function)
- 2021 – 2023 "Virtual Design of Chiral Alignment Materials for Determination of Absolute Configuration of Complex Molecules" (P13) together with Prof. Burkhard Luy within Virtmat
- 2019 – 2023 "Multiscale Modeling of Chemical Vapor Deposition" (P3) within Research Training Group RTG 2540: Tailored Scale-Bridging Approaches to Computational Nanoscience
- 2017 – 2018 "Dependence of chitosan modifications on the biopolymer affinity to adsorb nonsteroidal anti-inflammatory drugs" HPC-EUROPA3 (H2020, INFRAIA-2016-1) "Transnational Access Programme for a Pan-European Network of HPC Research Infrastructures and Laboratories for scientific computing"
- 2017 "Modeling the composite materials based on biopolymers and carbon nanotubes for the adsorption of nonsteroidal anti-inflammatory drugs" DAAD research grant, Technical University Berlin, Prof. Maria Andrea Mroginski
- 2015 – 2016 "Functionalization of carbon nanotubes with polyurethane polymers: first principles study" The Grant for Young Researchers of the University of Bialystok
Scientific projects (student position)
-
2015 – 2017 "Design and synthesis of the porous materials based on biopolymers and their composites with magnetite as potential sorbents for NSAIDs" OPUS scientific grant, National Science Center (Poland), PI: Dr. Anna Kaczmarek-Kedziera
- 2011 – 2013 "Noncovalent functionalization of carbon nanotube by cooperative networks of DNA bases" HOMING PLUS, Foundation for Polish Science, PI: Dr. Habil. Pawel Rodziewicz, Prof. UJK
Awards
Finalist of the Polish National Contest "Promoter for Science" in category TEAM for establishment and organization of science popular show "Creative discussions about Science" (2017)
Award for Social Innovation during the 10th Ranking of Innovation in Podlasie Region. Award for establishment and organization of science popular show "Creative discussions about Science" (2017)
SKILLS-Praxis of Foundation for Polish Science
Scholarship for the internship in Computer-Chemistry-Center and Interdisciplinary Centre for Molecular Materials (Prof. Bernd Meyer), Friedrich-Alexander-Universitaet Erlangen-Nuernberg (2015)
Contributed Awarded Talk for Young Scientists
"From Computational Biophysics to Systems Biology" (CBSB14), 25-27 May 2014, Gdansk (Poland)
The scholarship within "The scholarship for the PhD Students of Podlaskie Voivodeship" and "Individual Support Programme", co-financed by European Social Fund, Polish Government and Podlaskie Voivodeship (2014)
The scholarship of Ministry of Science and Higher Education of Poland for the scientific achievements (2012)
Science popular activities
Finalist of FameLab Poland 2014
Scientist in ADAMED SmartUP program 2017