1. A. Cahlík, J. Hellerstedt, Jesús I. Mendieta-Moreno, M. Švec, V. M. Santhini, S. Pascal, Diego Soler-Polo, S. I. Erlingsson, K. Výborný, P. Mutombo, O. Marsalek, O. Siri, P. Jelínek
    Significance Of Nuclear Quantum Effects In Hydrogen Bonded Molecular Chains
    ACS Nano 15 (2021) 10357-10365.
  2. B. J. Mallada Faes, B. De La Torre Cerdeño, J. I. Mendieta-Moreno, D. Nachtigallová, A. Matěj, M. Matoušek, P. Mutombo, J. Brabec, L. Veis, T. Cadart, M. Kotora, P. Jelínek
    On-Surface Strain-Driven Synthesis of Nonalternant Non-Benzenoid Aromatic Compounds Containing Four- to Eight-Membered Rings
    Journal of the American Chemical Society 143 (2021) 14694-14702.
  3. M. Žonda, O. Stetsovych, R. Korytár, M. Ternes, R. Temirov, A. Raccanelli, F.S.Tautz, P. Jelínek, T. Novotný, M. Švec
    Resolving Ambiguity of the Kondo Temperature Determination in Mechanically Tunable Single-Molecule Kondo Systems
    Journal of Physical Chemistry Letters 12 (2021) 6320-6325.
  4. B. J. Mallada Faes, P. Błoński, R. Langer, P. Jelínek, M. Otyepka, B. De La Torre Cerdeño
    On-Surface Synthesis of One-Dimensional Coordination Polymers with Tailored Magnetic Anisotropy
    ACS Applied Materials and Interfaces 13 (2021) 32393-32401.
  5. H. González-Herrero, J. I. Mendieta-Moreno, S. Edalatmanesh, J. Santos, N. Martín, D. Écija, B. De La Torre Cerdeño, P. Jelínek
    Atomic Scale Control and Visualization of Topological Quantum Phase Transition in π-Conjugated Polymers Driven by Their Length
    Advanced Materials 33 (2021) 2104495(1)-2104495(9).
  6. E. Montes Muñoz, H. Vázquez
    Role of the binding motifs in the energy level alignment and conductance of amine-gold linked molecular junctions within DFT and DFT+Σ
    Applied Sciences 11 (2021) 802(1)-802(12).
  7. N. P. Arasu, H. Vázquez
    Origin of the Electron Transport Properties of Aromatic and Antiaromatic Single Molecule Circuits
    ChemPhysChem 22 (2021) 864-869.
  8. M. Hladík, A. Fejfar, H. Vázquez
    Doping of the hydrogen-passivated Si(100) electronic structure through carborane adsorption studied using density functional theory
    Physical Chemistry Chemical Physics 23 (2021) 20379-20387.
  9. X. Peng, H. Mahalingam, Sh. Dong, P. Mutombo, J. Su, M. Telychko, Sh. Song, P. Lyu, P.W. Ng, J. Wu, P. Jelínek, Ch. Chi, A. Rodin, J. Lu
    Visualizing designer quantum states in stable macrocycle quantum corrals
    Nature Communications 12 (2021) 5895-1-5895-9.
  10. TK. Shimizu, C. Romero-Muniz, O. Stetsovych, J. Carracedo-Cosme, M. Ellner, P. Pou, K., Oohora, T. Hayashi, R. Perez, O. Custance
    Effect of Molecule-Substrate Interactions on the Adsorption of meso-Dibenzoporphycene Tautomers Studied by Scanning Probe Microscopy and First-Principles Calculations
    Journal of Physical Chemistry C 124 (2021) 26759-26768.
  11. B. J. Mallada Faes, A. J. Gallardo Caparrós, M. Lamanec, B. De La Torre Cerdeño, V. Špirko, P. Hobza, P. Jelínek
    Real-space imaging of anisotropic charge of σ-hole by means of Kelvin probe force microscopy
    Science 374 (2021) 863-867.
  12. B. Irziqat, J. Berger, J. I. Mendieta-Moreno, M. Shyam Sundar, A. V. Bedekar, K.-H. Ernst
    Transition from Homochiral Clusters to Racemate Monolayers During 2D Crystallization of Trioxa[11]helicene on Ag(100)
    ChemPhysChem 22 (2021) 293-296.
  13. Borja Cirera, Alexander Riss, P. Mutombo, José I. Urgel, José Santos, Marco di Giovannantonio, Roland Widmer, Samuel Stolz, Qiang Sun, Max Bommert, Roman Fasel, P. Jelínek, Willi Auwaerter, Nazarjo Martín, David Écija
    On-Surface Synthesis of Organocopper Metallacycles through Activation of Inner Diacetylene Moieties
    Chemical Science 12 (2021) 12806-12811.
  14. Cristina Martín-Fuentes, José I. Urgel, S. Edalatmanesh, Eider Rodríguez-Sánchez, José Santos, P. Mutombo, Kalyan Biswas, Koen Lauwaet, José M. Gallego, Rodolfo Miranda, P. Jelínek, Nazario Martín, David Écija
    Cumulene-like Bridged Indeno[1,2-b]Fluorene p-Conjugated Polymers Synthesized on Metal Surfaces
    Chemical Communications 57 (2021) 7545-7548.
  15. E. Montes Muñoz, H. Vázquez
    Calculation of Energy Level Alignment and Interface Electronic Structure in Molecular Junctions beyond DFT
    Journal of Physical Chemistry C 125 (2021) 25825-25831.
  16. K. Biswas, J.I. Urgel, K. Xu, J. Ma, A. Sánchez‐Grande, P. Mutombo, A. J. Gallardo Caparrós, K. Lauwaet, B. J. Mallada Faes, B. De La Torre Cerdeño, A. Matěj, J. M. Gallego, R. Miranda, P. Jelínek, X. Feng, D. Écija
    On‐Surface Synthesis of a Dicationic Diazahexabenzocoronene Derivative on the Au (111) Surface
    Angewandte Chemie International Edition 60 (2021) 25551-25556.
  17. René Ebeling, N. P. Arasu, Lisa Bensch, Bertram Schulze Lammers, Bernhard Mayer, Thomas J. J. Müller, H. Vázquez, Silvia Karthäuser
    Preservation of the donor–acceptor character of a carbazole–phenalenone dyad upon adsorption on Pt(111)
    Nanoscale Advances 3 (2021) 539-549.
  18. J. Su, W. Fan, P. Mutombo, X. Peng, Sh. Song, M. Ondráček, P. Golub, J. Brabec, L. Veis, M. Telychko, P. Jelínek, J. Wu, J. Lu
    On-Surface Synthesis and Characterization of [7]Triangulene Quantum Ring
    Nano Letters 21 (2021) 861-867.
  19. A. Sánchez-Grande, J.I. Urgel, L. Veis, S. Edalatmanesh, J. Santos, K. Lauwaet, P. Mutombo, J.M. Gallego, J. Brabec, P. Beran, D. Nachtigallová, R. Miranda, N. Martín, P. Jelínek, D. Écija
    Unravelling the Open-Shell Character of Peripentacene on Au(111)
    Journal of Physical Chemistry Letters 12 (2021) 330-336.
  20. M. Telychko, G. Li, P. Mutombo, D. Soler-Polo, X. Peng, J. Su, Sh. Song, M. Joo Koh, M. Edmonds, P. Jelínek, J. Wu, J. Lu
    Ultrahigh-yield on-surface synthesis and assembly of circumcoronene into a chiral electronic Kagome-honeycomb lattice
    Science Advances 7 (2021) eabf0269-1-eabf0269-7.
  21. A. Berdonces-Layunta, J. Lawrence, S. Edalatmanesh, J. Castro-Esteban, T. Wang, M.S.G. Mohammed, L. Colazzo, D. Peña, P. Jelínek, D. G. de Oteyza
    Chemical Stability of (3,1)-Chiral Graphene Nanoribbons
    ACS Nano 15 (2021) 5610-5617.
  22. J. Doležal, S. Canola, P. Merino, M. Švec
    Exciton-Trion Conversion Dynamics in a Single Molecule
    ACS Nano 15 (2021) 7694-7699.
  23. J. Doležal, P. Merino, M. Švec
    Constant amplitude driving of a radio frequency excited plasmonic tunnel junction
    Applied Physics Letters 118 (2021) 193301-.
  24. V. M. Santhini, Ch. Wäckerlin, A. Cahlík, M. Ondráček, S. Pascal, A. Matěj, O. Stetsovych, P. Mutombo, P. Lazar, O. Siri, P. Jelínek
    1D Coordination π–d Conjugated Polymers with Distinct Structures Defined by the Choice of the Transition Metal: Towards a New Class of Antiaromatic Macrocycles
    Angewandte Chemie International Edition 60 (2021) 439-445.
  25. V. M. Santhini, O. Stetsovych, M. Ondráček, J. I. Mendieta Moreno, P. Mutombo, B. De La Torre Cerdeño, M. Švec, J. Klívar, I. G. Stará, H. Vázquez, I. Starý, P. Jelínek
    On-Surface Synthesis of Polyferrocenylene and its Single-Chain Conformational and Electrical Transport Properties
    Advanced Functional Materials 31 (2021) 2006391(1)-2006391(11).