Journal Articles

If we are ever too slow to update the list, you can find our current publication list with links and citations on our Google Scholar Page .



33. M. Rahbar, C. J. Stein, A statistical perspective on microsolvation, Phys. Chem. A., 127, 9, 2176–2193, 2023

32. J. P. Unsleber, H. Liu, L. Talirz, T. Weymuth, M. Mörchen, A. Grofe, D. Wecker, C. J. Stein, A. Panyala, B.Peng, K. Kowalski, M.Troyer, M.Reiher, High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation, J. Chem. Phys. 158, 084803, 2023

31. X. Guan, A. Das, C. J. Stein, F. Heidar-Zadeh et al., A benchmark dataset for hydrogen combustion, Sci. Data, 9, 2022, 215.

30. T. Auth, C. J. Stein, R. A. J. O'Hair, K. Koszinowski, Origin of the different reactivity of the high-valent coinage-metal complexes [RCuIIIMe3]- and [RAgIIIMe3]- (R=allyl), Chem. Eur. J., 28, 2022, e202103130.

29. M. Haghighatlari, J. Li , X. Guan, O. Zhang, A. Das, C. J. Stein, et al., Newtonnet: A Newtonian message passing network for deep learning of interatomic potentials and forces, Digital Discovery, 12022, 333.


28. E. Epifanovsky, A. T. B. Gilbert, X. Feng ... C. J. Stein et al., Software for the Frontiers of Quantum Chemistry: An Overview of the Developments in the Q-Chem 5 Package, J. Chem. Phys., 155, 084801.
27. S. R. Alfarano, S. Pezzotti, C. J. Steinet al., Stripping away ion hydration shells in electrical double layer formation, PNAS, 1182021, e2108568118.


26. F. Aquilante, J. Autschbach, A. Baiardi, S. Battaglia, V. A. Borin, ... C. J. Steinet al.Modern Quantum Chemistry with [Open] Molcas, J. Chem. Phys., 1522020, 214117.

25. C. J. Stein, M. Reiher, Semiclassical dispersion corrections efficiently improve multi-configurational theory with short-range density-functional dynamic correlation, J. Phys. Chem. A., 1242020, 2834.


19. T. Duhamel, C. J. Stein, C. Martinez, M. Reiher, K. Muñiz, Engineering molecular iodine catalysis for alkyl-nitrogen bond formation, ACS Catal., 82018, 3918.

18. U. Jacovella, C. J. Stein, M. Grütter, L. Freitag, C. Lauzin, M. Reiher, F. Merkt, Structure and dynamics of the radical cation of ethane arising from the Jahn–Teller and pseudo-Jahn­­–Teller effects, Phys. Chem. Chem. Phys., 202018, 1072.


17. A. Baiardi, C. J. Stein, V. Barone, M. Reiher, Vibrational density matrix renormalization group, J. Chem. Theory Comput., 132017, 3764.

16. S. B. Sinha, D. Y. Shopov, L. S. Sharninghausen, C. J. Stein, B. Q. Mercado, D. Balcells, T. B. Pedersen, M. Reiher, G. W. Brudvig, R. H. Crabtree, Redox activity of oxo-bridged iridium dimers in an N, O-donor environment: characterization of remarkably stable Ir(IV,V) complexes, J. Am. Chem. Soc., 1392017, 9672. 

15. P. Becker, T. Duhamel, C. J. Stein, M. Reiher, K. Muñiz, Cooperative light-activated iodine and photoredox catalysis for the amination of Csp3-H bonds, Angew. Chem. Int. Ed. 562017, 8004.

14. D. G. Artiukhin, C. J. Stein, M. Reiher, J. Neugebauer, Quantum chemical spin densities for radical cations of photosynthetic pigment models, Photochem. Photophys., 932017, 815.

13. C. J. Stein, M. Reiher, Automated Identification of relevant frontier orbitals for chemical compounds and processes, Chimia, 712017, 170.

12. C. J. Stein, M. Reiher, Measuring multi-configurational character by orbital entanglement, Mol. Phys., 1152017, 2110.


11. C. J. Stein, V. von Burg, M. Reiher, The delicate balance of static and dynamic electron correlation,J. Chem. Theory Comput., 122016, 3764.

10. C. J. Stein, M. Reiher, Automated selection of active orbital spaces, J. Chem. Theory Comput., 122016, 1760.

9. S. Knecht, E. D. Hedegård, S. Keller, A. Kovyrshin, Y. Ma, A. Muolo, C. J. Stein, M. Reiher, New approaches for ab initio calculations of molecules with strong electron correlation, Chimia, 702016, 244.


8. C. Stein, O. Weser, B. Schröder, P. Botschwina, High-level theoretical spectroscopic parameters for three ions of astrochemical interest, Mol. Phys., 1132015, 2169.

7. B. Schröder, P. Sebald, C. Stein, O. Weser, P. Botschwina, Challenging high-level ab initio rovibrational spectroscopy: The nitrous oxide molecule, Z. Phys. Chem. 2292015, 1663.

6. P. Botschwina, A. Bargholz, P. Sebald, C. Stein, B. Schröder, R. Oswald, Theoretical rovibrational spectroscopy of NO2+, J. Mol. Spect., 3112015, 12.


5. C. Stein, R. Oswald, P. Botschwina, K. A. Peterson, Accurate calculation of the dissociation energy of the highly anharmonic system ClHCl-, J. Chem. Phys. A., 1192014, 5158.

4. P. Botschwina, C. Stein, P. Sebald, B. Schröder, R. Oswald, Strong theoretical support for the assignment of B11244 to l-C3H+, Astrophys. J., 7872014, 72.


3. P. Sebald, C. Stein, R. Oswald, P. Botschwina, Rovibrational states of N3- and CO2 up to high J: A theoretical study beyond fc-CCSD(T), J. Chem. Phys. A, 1172013, 13806.

2. C. Stein, R. Oswald, P. Sebald, P. Botschwina, H. Stoll, K. Petersen, Accurate bond dissociation energies (D0) for FHF- isotopologues, Mol. Phys., 1112013, 2647. 

1. P. Sebald, A. Bargholz, R. Oswald, C. Stein, P. Botschwina, FHF- isotopologues: Highly anharmonic hydrogen-bonded systems with strong Coriolis interaction, J. Phys. Chem. A, 1172013, 9695.