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Department of Physical and Macromolecular Chemistry (Physchem)

Research at Charles University

Research project: (Nano)Materials Modeling

Our group ethos is to understand, design and optimize novel materials under realistic conditions via state of the art in silico methods. Our vision is to work in synergy with experiment to predict and create the important materials of the future.

Research topics

  • Magnetic/Spintronic Materials,
  • Catalytic Layered Materials,
  • Metal Organic Frameworks
  • Encapsulated Nanoparticles
  • Methos Development

Team leader & members

  • prof. Petr Nachtigall
  • Dr. Lukáš Grajciar
  • Junije He
  • Dr. Andreas Erlebach
  • Dr. Christopher J. Heard

Selected publications

  • A. ABDULHUSSEIN,P. FERRARI, J. VANBUEL, C. HEARD, A. FIELICKE, P. LIEVENS, E. JANSSENS, and R. L. JOHNSTON, Altering CO binding on gold cluster cations by Pd-doping
  • GONG,G. ZHAO, P. LYU, and K. SUN, Insights into the intrinsic capacity of interlayer-expanded MoS2 as a Li-ion intercalation host
  • KULKARNI,Y. NODA, D. K. BARANGE, Y. S. KOCHERGIN, P. LYU, B. BALCAROVA, P. NACHTIGALL, and M. J. BOJDYS, Real-time optical and electronic sensing with a pbeta-amino enone linked, triazine-containing 2D covalent organic framework



Charles University
Faculty of Science
prof. RNDr. Petr Nachtigall, Ph.D.
E: petr.nachtigall@natur.cuni.cz
T: (+420) 221 951 289

More information


We have an interest for motivated post graduate students interesting in Physical and Macromolecular Chemistry.


Univerzita Karlova v Praze