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Portrait of Mariana Kozlowska

Dr. Mariana Kozlowska

Nanoscale and Biomolecular Simulation
Research Unit: Nanostructured Materials
Room: 0-218
Phone: 0721/608-26448
mariana kozlowskaElt2∂kit edu

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

List of publications

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, 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

Scientific projects

2017 – 2018 
PI: "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"

PI: "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 – 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 

2015 – 2016
PI: "Functionalization of carbon nanotubes with polyurethane polymers: first principles study"
The Grant for Young Researchers of the University of Bialystok 

2011 – 2013
"Noncovalent functionalization of carbon nanotube by cooperative networks of DNA bases"
HOMING PLUS, Foundation for Polish Science, PI: Dr. Pawel Rodziewicz


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