Publications

B. J. R. Cuyacot, I. Durník, C. Foroutan-Nejad, R. Marek, “Anatomy of Base Pairing in DNA by Interacting Quantum Atoms”, J. Chem. Inf. Model.

C. Foroutan-Nejad, “A double bond with weak σ- and strong π-interactions is still a double bond”, Nat. Commun.

A. Jaroš, E. F. Bonab, M. Straka, C. Foroutan-Nejad, “Fullerene-Based Switching Molecular Diodes Controlled by Oriented External Electric Fields”, J. Am. Chem. Soc.

J. Vícha, C. Foroutan-Nejad, M. Straka, “1H NMR is not a proof of hydrogen bonds in transition metal complexes”, Nat. Commun.

C. Foroutan‐Nejad, M. Straka, I. Fernández, G. Frenking, “Buckyball Difluoride F2−@C60+—A Single-Molecule Crystal”, Angew. Chem. Int. Ed.

C. Foroutan-Nejad, Z. Badri, R. Marek, “Multi-center covalency: revisiting the nature of anion–π interactions”, Phys. Chem. Chem. Phys.

J. Vícha, C. Foroutan-Nejad, T. Pawlak, M. L. Munzarová, M. Straka, R. Marek, “Understanding the Electronic Factors Responsible for Ligand Spin–Orbit NMR Shielding in Transition-Metal Complexes”, J. Chem. Theory Comput.

C. Foroutan-Nejad, “Is NICS a reliable aromaticity index for transition metal clusters?” Theor. Chem. Acc.

Research topics

  • Design of molecular devices for molecular electronics; molecular memristors for in-memory processing
  • Application of quantum chemical topology methods to assess the nature of chemical bonds and reactivity
  • Theoretical studies on smart catalysis under external electric fields