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

Dr. Kozlowska is a Head of the DNA Unit of Virtual Materials Design platform. Her group focuses on a "Virtual Design of Soft Matter and Natural Materials". She uses scale-bridging methods to understand dynamics and assembly of molecules and macromolecules (including biological macromolecules), molecular interactions, as well as diverse processes and phenomena at the interface of chemistry, biology and physics.


  • 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

More details are available here. ORCID ID: 0000-0001-8471-8914.


Current projects

  • "Synthetic Genomics: writing the code of life" within Carl Zeiss Stiftung
  • "Multiscale simulations of single site catalysis in porous materials" (Project P3) within Research Training Group RTG 2450: Tailored Scale-Bridging Approaches to Computational Nanoscience
  • "Functionality of molecular units from first principles" within the Cluster of Excellence "3D Matter Made to Order"
  • "Virtual Design of Chiral Alignment Materials for Determination of Absolute Configuration of Complex Molecules" (P13) together with Prof. Burkhard Luy within Virtmat
  • "Thin MOF films with photoswitchable electronic properties and On-Off conductance" within Coordination Networks: Building Blocks for Functional Systems DFG Priority Program 1928


Past projects

  • 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”
  • "Multiscale Modeling of Chemical Vapor Deposition" (P3) within Research Training Group RTG 2450: 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)


List of publications

41. Impact of DNA on interactions between core proteins of Hepatitis B virus-like particles comprising different C-terminals
S. Pusara, W. Wenzel, M. Kozlowska
Int. J. Biol. Macromol., 2024, 263, 130365, DOI: 10.1016/j.ijbiomac.2024.130365
40. Pseudo‐Para‐Substituted [2.2]Paracyclophanes for Hole Transport in Perovskite Solar Cells
S. A. Otterbach, D. Elsing, A. D. Schulz, H. Tappert, W. Wenzel, M. Kozlowska, H. Röhm, S. Bräse
Adv. Func. Mater., 2023, 2309226, DOI: 10.1002/adfm.202309226
39. On-Off Conduction Photoswitching in modelled Spiropyran-based Metal-Organic Frameworks
M. Mostaghimi, H. Pacheco Hernandez, Y. Jiang, W. Wenzel, L. Heinke, M. Kozlowska
Commun. Chem., 2023, 6, 275, DOI: 10.1038/s42004-023-01072-4
38. Disulfide-bridged Dynamic Covalent Triazine Polymer Thin Films by Interface Polymerization
S. Begum, K. Kutonova, A. Mauri, M. König, K. C. Chan, C. Sprau, C. Dolle, T. Leonhard, S. Heißler, Y. M. Eggeler, W. Wenzel, M. Kozlowska, S. Bräse
Adv. Func. Mater., 2023, 2303929, DOI: 10.1002/adfm.202303929
37. Accurate Calculation of Second Osmotic Virial Coefficients of Proteins using Mixed Poisson-Boltzmann and Extended DLVO Theory
S. Pusara, W. Wenzel, M. Kozlowska
Mol. Syst. Des. Eng., 2023, 8, 1203-1219, DOI: 10.1039/D3ME00086A
36. Layer‐By‐Layer Assembly of Asymmetric Linkers into Non‐Centrosymmetric Metal Organic Frameworks: A Thorough Theoretical Treatment
M. Liu, D. Elsing, M. Esmaeilpour, M. Kozlowska, W. Wenzel, C. Wöll
Adv. Func. Mater., 2023, 2302516, DOI: 10.1002/adfm.202302516
35. Multiscale model of chemical vapour deposition growth of graphene on Cu (111) surface
M. Esmaeilpour, P. Bügel, K. Fink, F. Studt, W. Wenzel, M. Kozlowska
Int. Ed. Mol. Sci., 2023, 24 (10), 8563, DOI: 10.3390/ijms24108563
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., 2023, 62 (10), e202217377, 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, 2023, 10, 1, 24-33, 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

Other scientific projects

  • 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 2450: 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