Publications

2026

33.

A. Tarancon, M. Botros, B. P. Gangwar, K. Biswas, S. Divilov, H. Eckert, R. Friedrich, A. Calzolari, S. Curtarolo, A. Ludwig, F. Strauss, T. Brezesinski, B. Breitung, M. Fichtner, R. He, A. Cabot, J. Dąbrowa, J.-T. Ren, Z.-Y. Yuan, C. Zlotea, V. Stavila, S. Yang, M. Hu, H.-F. Li, J. He, A. S. Ulrich and M. Lepple,
2026 Roadmap on compositionally complex and high entropy materials for energy applications
Manuscript accepted, J. Physics Energy (2026). DOI: 10.1088/2515-7655/ae57d9

32.

S. Kretschmer, M. Ghorbani-Asl, R. Friedrich, X. Zhang, T. Barnowsky, F. Davies, M. Jain, P. Santra, and A. V. Krasheninnikov,
Production of Defects in Two-Dimensional Materials Under Ion and Electron Irradiation: Insights from Advanced First-Principles Calculations
High Performance Computing in Science and Engineering ’23, 173 (2026). DOI: 10.1007/978-3-031-91312-9_13

31.

A. Nihei, T. Barnowsky, and R. Friedrich,
Non-van der Waals Heterostructures
Manuscript submitted (2025). DOI: 10.48550/arXiv.2503.12209

2025

30.

S. Divilov, H. Eckert, S. D. Thiel, S.D. Griesemer, R. Friedrich, N. H. Anderson, M.J. Mehl, D. Hicks, M. Esters, N. Hotz, X. Campilongo, A. Calzolari, and S. Curtarolo,
AFLOW4: heading toward disorder
High Entropy Alloys & Materials 3, 178 (2025). DOI: 10.1007/s44210-025-00058-2

29.

V. Shamraienko, R. Friedrich, S. Subakti, A. Lubk, A. V. Krasheninnikov, and A. Eychmüller,
Weak Spots in Semiconductor Nanoplatelets: From Isolated Defects Toward Directed Nanoscale Assemblies
Small 21, 2411112 (2025). DOI: 10.1002/smll.202411112

Supporting information

2024

28.

M. A. Herz, J.-M. Hübner, J. Sichelschmidt, R. Friedrich, and M. Ruck,
Atom Cluster Chains with Strong Spin–Orbit Coupling and Magnetic Cations in Mn[PtBi₆I₁₂]
Inorganic Chemistry 63, 23867 (2024). DOI: 10.1021/acs.inorgchem.4c04166

Supporting information

27.

T. Barnowsky, S. Curtarolo, A. V. Krasheninnikov, T. Heine, and R. Friedrich,
Magnetic State Control of Non-van der Waals 2D Materials by Hydrogenation
Front cover article. Nano Letters 24, 3874 (2024). DOI: 10.1021/acs.nanolett.3c04777

Supporting information

Primary research data

26.

S. Divilov, H. Eckert, D. Hicks, C. Oses, C. Toher, R. Friedrich, M. Esters, M. J. Mehl, A. C. Zettel, Y. Lederer, E. Zurek, J.-P. Maria, D. W. Brenner, X. Campilongo, S. Filipovic, W. G. Fahrenholtz, C. J. Ryan, C. M. DeSalle, R. J. Crealese, D. E. Wolfe, A. Calzolari, and S. Curtarolo,
Disordered enthalpy-entropy descriptor for high-entropy ceramics discovery
Nature 625, 66 (2024). DOI: 10.1038/s41586-023-06786-y

Supporting information

25.

R. Friedrich and S. Curtarolo,
AFLOW-CCE for the thermodynamics of ionic materials
This paper is part of the JCP Festschrift for John Perdew. The Journal of Chemical Physics 160, 042501 (2024). DOI: 10.1063/5.0184917

24.

S. Divilov, H. Eckert, C. Toher, R. Friedrich, A. C. Zettel, D. W. Brenner, W. G. Fahrenholtz, D. E. Wolfe, E. Zurek, J.-P. Maria, N. Hotz, X. Campilongo, and S. Curtarolo,
A priori procedure to establish spinodal decomposition in alloys
Acta Materialia 266, 119667 (2024). DOI: 10.1016/j.actamat.2024.119667

2023

23.

T. Barnowsky, A. V. Krasheninnikov, and R. Friedrich,
A New Group of Two-Dimensional Non-van der Waals Materials with Ultra Low Exfoliation Energies
Advanced Electronic Materials 9, 2201112 (2023). DOI: 10.1002/aelm.202201112

Supporting information

Primary research data

22.

C. Oses, M. Esters, D. Hicks, S. Divilov, H. Eckert, R. Friedrich, M. J. Mehl, A. Smolyanyuk, X. Campilongo, A. van de Walle, J Schroers, A.G. Kusne, I. Takeuchi, E. Zurek, M. Buongiorno Nardelli, M. Fornari, Y. Lederer, O. Levy, C. Toher, and S. Curtarolo,
aflow++: a C++ framework for autonomous materials design
Editor’s choice paper Computational Materials Science 217, 111889 (2023). DOI: 10.1016/j.commatsci.2022.111889

21.

M. Esters, C. Oses, S. Divilov, H. Eckert, R. Friedrich, D. Hicks, M. J. Mehl, F. Rose, A. Smolyanyuk, A. Calzolari, X. Campilongo, C. Toher, and S. Curtarolo,
aflow.org: a web ecosystem of databases, software and tools
Computational Materials Science 216, 111808 (2023). DOI: 10.1016/j.commatsci.2022.111808

2022

20.

A. P. Balan, A. B. Puthirath, S. Roy, G. Costin, E. F. Oliveira, M. A. S. R. Saadi, V. Sreepal, R. Friedrich, P. Serles, A. Biswas, S. A. Iyengar, N. Chakingal, S. Bhattacharyya, S. K. Saju, S. C. Pardo, L. M. Sassi, T. Filleter, A. Krasheninnikov, D. S. Galvao, R. Vajtai, R. R. Nair, and P. M. Ajayan,
Non-van der Waals quasi-2D materials; Recent Advances in Synthesis, Emergent Properties, and Applications
Materials Today 58, 164 (2022). DOI: 10.1016/j.mattod.2022.07.007

19.

R. Friedrich, M. Ghorbani-Asl, S. Curtarolo, and A. V. Krasheninnikov,
Data-Driven Quest for Two-Dimensional Non-van der Waals Materials
Nano Letters 22, 989 (2022). DOI: 10.1021/acs.nanolett.1c03841

Supporting information

Primary research data

2021

18.

M. J. Mehl, M. Ronquillo, D. Hicks, M. Esters, C. Oses, R. Friedrich, A. Smolyanyuk, E. Gossett, D. Finkenstadt, and S. Curtarolo,
Tin-pest problem as a test of density functionals using high-throughput calculations
Physical Review Materials 5, 083608 (2021). DOI: 10.1103/PhysRevMaterials.5.083608

17.

R. Friedrich, M. Esters, C. Oses, S. Ki, M. J. Brenner, D. Hicks, M. J. Mehl, C. Toher, and S. Curtarolo,
Automated coordination corrected enthalpies with AFLOW-CCE
Physical Review Materials 5, 043803 (2021). DOI: 10.1103/PhysRevMaterials.5.043803

2019

16.

R. Friedrich, D. Usanmaz, C. Oses, A. Supka, M. Fornari, M. Buongiorno Nardelli, C. Toher, and S. Curtarolo,
Coordination corrected ab initio formation enthalpies
Nature Partner Journal Computational Materials 5, 59 (2019). DOI: 10.1038/s41524-019-0192-1

Supporting information

2018

15.

D. Usanmaz, P. Nath, C. Toher, J. J. Plata, R. Friedrich, M. Fornari, M. Buongiorno Nardelli, and S. Curtarolo,
Spinodal Superlattices of Topological Insulators
Chemistry of Materials 30, 2331 (2018). DOI: 10.1021/acs.chemmater.7b05299

2017

14.

R. Friedrich, V. Caciuc, B. Zimmermann, G. Bihlmayer, N. Atodiresei, and S. Blügel,
Creating anisotropic spin-split surface states in momentum space by molecular adsorption
Physical Review B 96, 085403 (2017). DOI: 10.1103/PhysRevB.96.085403

13.

V. Heß, R. Friedrich, F. Matthes, V. Caciuc, N. Atodiresei, D. E. Bürgler, S. Blügel, and C. M. Schneider,
Magnetic subunits within a single molecule-surface hybrid
New Journal of Physics 19, 053016 (2017). DOI: 10.1088/1367-2630/aa6ece

Supporting information

12.

R. Friedrich, V. Caciuc, G. Bihlmayer, N. Atodiresei, and S. Blügel,
Designing the Rashba spin texture by adsorption of inorganic molecules
New Journal of Physics 19, 043017 (2017). DOI: 10.1088/1367-2630/aa64a1

Supporting information

11.

T. Esat, R. Friedrich, F. Matthes, V. Caciuc, N. Atodiresei, S. Blügel, D. E. Bürgler, F. S. Tautz, and C. M. Schneider,
Quantum interference effects in molecular spin hybrids
Physical Review B 95, 094409 (2017). DOI: 10.1103/PhysRevB.95.094409

2016

10.

R. Friedrich,
Ab initio investigation of hybrid molecular-metallic interfaces as a tool to design surface magnetic properties for molecular spintronics
Schriften des Forschungszentrums Jülich, Key Technologies, Volume 138 (2016), ISBN 978-3-95806-194-1

9.

R. Friedrich, V. Caciuc, N. Atodiresei, and S. Blügel,
Exchange interactions of magnetic surfaces below two-dimensional materials
Physical Review B Rapid Communication 93, 220406(R) (2016). DOI: 10.1103/PhysRevB.93.220406

2015

8.

R. Friedrich, V. Caciuc, N. Atodiresei, and S. Blügel,
Molecular induced skyhook effect for magnetic interlayer softening
Physical Review B 92, 195407 (2015). DOI: 10.1103/PhysRevB.92.195407

7.

R. Friedrich, V. Caciuc, N. S. Kiselev, N. Atodiresei, and S. Blügel,
Chemically functionalized magnetic exchange interactions of hybrid organic-ferromagnetic metal interfaces
Physical Review B 91, 115432 (2015). DOI: 10.1103/PhysRevB.91.115432

2013

6.

R. Friedrich, B. Kersting, and J. Kortus,
Fermi level engineering in organic semiconductors for controlled manufacturing of charge and spin transfer materials
Physical Review B 88, 155327 (2013). DOI: 10.1103/PhysRevB.88.155327

5.

R. Friedrich, S. Lindner, T. Hahn, C. Loose, S. Liebing, M. Knupfer, and J. Kortus,
Systematic theoretical investigation of the phthalocyanine based dimer: MnPc^δ+/F₁₆CoPc^δ−
Physical Review B 87, 115423 (2013). DOI: 10.1103/PhysRevB.87.115423

4.

S. Lindner, B. Mahns, A. König, F. Roth, M. Knupfer, R. Friedrich, T. Hahn, and J. Kortus,
Phthalocyanine dimers in a blend: Spectroscopic and theoretical studies of MnPc^δ+/F₁₆CoPc^δ−
The Journal of Chemical Physics 138, 024707 (2013). DOI: 10.1063/1.4774060

2012

3.

S. Lindner, M. Knupfer, R. Friedrich, T. Hahn, and J. Kortus,
Hybrid States and Charge Transfer at a Phthalocyanine Heterojunction: MnPc^δ+/F₁₆CoPc^δ−
Editors’ Suggestion Physical Review Letters 109, 027601 (2012). DOI: 10.1103/PhysRevLett.109.027601

2.

R. Friedrich, T. Hahn, J. Kortus, M. Fronk, F. Haidu, G. Salvan, D. R. T. Zahn, M. Schlesinger, M. Mehring, F. Roth, B. Mahns, and M. Knupfer,
Electronic states and the influence of oxygen addition on the optical absorption behaviour of manganese phthalocyanine
The Journal of Chemical Physics 136, 064704 (2012). DOI: 10.1063/1.3683253

2011

1.

M. Grobosch, B. Mahns, C. Loose, R. Friedrich, C. Schmidt, J. Kortus, and M. Knupfer,
Identification of the electronic states of manganese phthalocyanine close to the Fermi level
Chemical Physics Letters 505, 122 (2011). DOI: 10.1016/j.cplett.2011.02.039