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Portrait of Mariana Kozlowska

Dr. Mariana Kozlowska

Postdoc
Research Unit: Multiscale Materials Modelling and Virtual Design
Room: 0-218
Phone: 0721/608-26448
mariana kozlowskaMgn6∂kit edu


Scope of research

  • functionalization of surfaces with special focus on carbon based nanostructures
  • adsorption of molecules on surfaces, bond breaking and formation from ab initio molecular dynamics
  • intra- and intermolecular noncovalent interactions, including H-bonds, stacking interactions
  • spectroscopic properties of matter from DFT and TDDFT
  • energy and charge transfer in metal-organic frameworks
  • design and structuring of macromolecules (SFB 1176)
  • assembly of biologically active molecules

 

Current projects

  • "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)

 

List of publications

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, accepted, doi: 10.1002/ange.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:
 
10.1002/cphc.201501182 
 
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)

  • 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