Portrait of Mariana Kozlowska

Dr. Mariana Kozlowska

  • Karlsruhe Institute of Technology (KIT)
    Institute of Nanotechnology
    Hermann-von-Helmholtz-Platz 1
    76344 Eggenstein-Leopoldshafen, Germany

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



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
Angew. Chem. Int. Ed., accepted, DOI: 10.1002/anie.202217377
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
ACS Photonics, accepted, DOI: 10.1021/acsphotonics.2c01632
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
Int. Ed. Mol. Sci., 2022, 23(23), 14699, DOI: 10.3390/ijms232314699
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
Nanomaterials, 2022, 12, 2963, DOI: 10.3390/nano12172963
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
Soft Matter, 2022, DOI: 10.1039/D2SM00908K
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
Chem. Mater., 2022, 34, 14, 6268–6278, DOI: 10.1021/acs.chemmater.2c00111
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
Front. Mater., 2022, 9, 840644, DOI: 10.3389/fmats.2022.840644
26. A coarse-grained xDLVO model for colloidal protein-protein interactions
S. Pusara, P. Yamin, W. Wenzel, M. Krstić, M. Kozlowska
Phys. Chem. Chem. Phys., 2021, 23, 12780-12794, DOI: 10.1039/D1CP01573G
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
Chem. Sci., 2021,12, 4477-4483, DOI: 10.1039/D0SC07073D
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
Front. Phys., 2021, 9, 635969, DOI: 10.3389/fphy.2021.635959
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
J. Phys. Condens. Matter, 2021, 33, 034001-034009, DOI: 10.1088/1361-648X/abbc34
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
Chem. Eur. J., 2020, 26, 17016-17020, accepted. DOI: 10.1002/chem.202003712
19. Sulfur mustard molecule on ZnO surface: structural diversity from first principles calculations
T. Kloeffel, M. Kozlowska, S. Popiel, B. Meyer, P. Rodziewicz
J. Hazard. Mater.2021, 402, 123503, DOI: 10.1016/j.jhazmat.2020.123503
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
ChemistryOpen​, 2019, 8, 984-988​, DOI: 10.1002/open.201900179
17. Single-walled carbon nanotubes in tetrahydrofuran solution: microsolvation from first-principles calculations
M. Kozlowska, B. Meyer, P. Rodziewicz
J. Mol. Model.2019, 25, 206-219, DOI: 10.1007/s00894-019-4050-3
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
J. Organomet. Chem., 2019, 896, 154-161, DOI: 10.1016/j.jorganchem.2019.06.018
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
ACS Appl. Mater. Interfaces, 2019, 11, 15688-15697, DOI: 10.1021/acsami.9b03079
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
Angew. Chem. Int. Ed, 2019, 58,9590–9595, DOI: 10.1002/anie.201904475
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
Molecules, 2019, 24, 1925-1942, DOI: 10.3390/molecules24101925
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
Angew. Chem. Int. Ed., 2018, 58, 1193-1197, DOI: 10.1002/anie.201811458
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
Phys. Chem. Chem. Phys., 2018, 20, 8629-8639, DOI: 10.1039/C7CP08468D
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
Struct. Chem., 2017, 28, 999-1008, DOI: 10.1007/s11224-016-0893-8
9. Intramolecular hydrogen bonds in low molecular weight polyethylene glycol
M. Kozlowska, J. Goclon, P. Rodziewicz
ChemPhysChem, 2016, 17, 1143-1153, DOI:
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
Monash. Chem., 2016, 147, 1091-1100, DOI: 10.1007/s00706-016-1697-7
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
Appl. Surf. Sci., 2016, 362, 1-10, DOI: 10.1016/j.apsusc.2015.11.121
6. Structural, vibrational and electronic properties of defective single-walled carbon nanotubes functionalised with carboxyl groups. Theoretical studies
J. Goclon, M. Kozlowska, P. Rodziewicz
ChemPhysChem, 2015, 16 (13), 2775-2782, DOI: 10.1002/cphc.201500364 
5. A computational study of intramolecular hydrogen bonds breaking/formation: impact on the structural flexibility of ranitidine molecule
M. Kozlowska, J. Goclon, P. Rodziewicz
J. Mol. Model., 2015, 21, 94-105, DOI: 10.1007/s00894-015-2591-7
4. Covalent functionalization of single-walled carbon nanotubes through attachment of aromatic diisocyanate molecules from first principles
J. Goclon, M. Kozlowska, P. Rodziewicz
Chem. Phys. Lett., 2015, 619, 103-108, DOI: 10.1016/j.cplett.2014.11.043
3. Noncovalent functionalization of single-walled carbon nanotubes by aromatic diisocyanate molecules: A computational study
J. Goclon, M. Kozlowska, P. Rodziewicz
Chem. Phys. Lett., 2014, 598, 10-16, DOI: 10.1016/j.cplett.2014.02.042
2.  Bis(2,2’:6,2’-terpyridine)ruthenium(II) bis(perchlorate) hemihydrate
M. Kozlowska, P. Rodziewicz, D. M. Brus, J. Breczko, K. Brzezinski
Acta Crystallogr. E68, 2012, m1414-m1415, DOI: 10.1107/S1600536812043917
1. Tris(1,10-phenanthroline-k 2 N,N’)ruthenium(II) bis(perchlorate)
M. Kozlowska, P. Rodziewicz, D. M. Brus, J. Czyrko, K. Brzezinski
Acta Crystallogr. E68, 2012, m1570-m1571, DOI: 10.1107/S1600536812048428

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


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