Falls wir die Liste einmal zu langsam aktualisieren, finden sie unsere aktuelle Publikationsliste mit Links und Zitationen auf unserer Google Scholar Seite.

2024

40. E. Benchimol, H. M. O'Connor, B. Schmidt, N. Bogo, J. J. Holstein, J. I. Lovitt, S. Shanmugaraju, C. J. Stein, T. Gunnlaugsson, G. H. Clever, Chiral Pd₂L₄ Capsules from Readily Accessible Tröger's Base Ligands Inducing Circular Dichroism on Fullerenes C₆₀ and C₇₀ , Angew. Chem. Int. Ed., e202421137, 2024.

39. S. Pezzotti, A. Serva, C. J. Stein, M. Havenith, Adsorption of ions and solutes at electrified metal-aqueous interfaces: Insights from THz spectroscopy and simulations, Encyclopedia of Solid-Liquid Interfaces, Elsevier, pp.66-80, 2024.

38. C. Drechsler, A. Baksi, A. Platzek, M. Acar, J. J. Holstein, C. J. Stein, G. H. Clever, London dispersion driven compaction of coordination cages in the gas-phase – a combined ion mobility and theoretical study , Chem. Sci.,15, 19264-1927, 2024.

37. S. Moradi, R. Tomann, J. Hendrix, M. Head-Gordon, C. J. Stein, Spin parameter optimization for spin-polarized extended tight-binding methods, J. Comput. Chem., 45(32), 2786, 2024.

36. N. Bogo, C. J. Stein. Benchmarking DFT-based excited-state methods for intermolecular charge-transfer excitations, Phys. Chem. Chem. Phys.,26, 21575-21588, 2024.

35. P. Yan, S. Stegbauer, Q. W, E. Kolodzeiski, C. J. Stein, P. Lu, T. Bach, Enantioselective Intramolecular ortho Photocycloaddition Reac­tions of 2-Acetonaphthones, Angew. Chem. Int. Ed., e202318126, 2024.

2023

34. E. Kolodzeiski, C. J. Stein, Automated, Consistent, and Even-Handed Selection of Active Orbital Spaces for Quantum Embedding, J. Chem. Theory Comp., 19, 19, 6643–6655, 2023

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

2022

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 [RCu^IIIMe₃]^- and [RAg^IIIMe₃]^- (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, 1, 2022, 333.

2021

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. Stein, et al., Stripping away ion hydration shells in electrical double layer formation, PNAS, 118, 2021, e2108568118.

2020

26. F. Aquilante, J. Autschbach, A. Baiardi, S. Battaglia, V. A. Borin, ... C. J. Stein, et al., Modern Quantum Chemistry with [Open] Molcas, J. Chem. Phys., 152, 2020, 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., 124, 2020, 2834.

2019

24. C. J. Stein, J. M. Herbert, M. Head-Gordon, The Poisson–Boltzmann model for implicit solvation of electrolyte solutions: Quantum chemical implementation and assessment via Sechenov coefficients, J. Chem. Phys. 151, 2019 224111.

23. C. J. Stein, D. A. Pantazis, V. Krewald, Orbital entanglement analysis of exchange-coupled systems, J. Phys. Chem. Lett., 10, 2019, 6762.

22. I. F. Galván, M. Vacher, A. Alavi, C. Angeli, J. Autschbach, … C. J. Stein, et al., OpenMolcas: from source code to insight, J. Chem. Theory Comp., 15, 2019,5925.

21. C. J. Stein, M. Reiher, autoCAS: a program for fully automated multi-configurational calculations, J. Comput. Chem., 40, 2019, 2216.

20. A. Baiardi, C. J. Stein, V. Barone, M. Reiher, Optimization of highly excited matrix product states with an application to vibrational spectroscopy, J. Chem. Phys., 150, 2019, 094113.

2018

19. T. Duhamel, C. J. Stein, C. Martinez, M. Reiher, K. Muñiz, Engineering molecular iodine catalysis for alkyl-nitrogen bond formation, ACS Catal., 8, 2018, 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., 20, 2018, 1072.

2017

17. A. Baiardi, C. J. Stein, V. Barone, M. Reiher, Vibrational density matrix renormalization group, J. Chem. Theory Comput., 13, 2017, 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., 139, 2017, 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. 56, 2017, 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., 93, 2017, 815.

13. C. J. Stein, M. Reiher, Automated Identification of relevant frontier orbitals for chemical compounds and processes, Chimia, 71, 2017, 170.

12. C. J. Stein, M. Reiher, Measuring multi-configurational character by orbital entanglement, Mol. Phys., 115, 2017, 2110.

2016

11. C. J. Stein, V. von Burg, M. Reiher, The delicate balance of static and dynamic electron correlation,J. Chem. Theory Comput., 12, 2016, 3764.

10. C. J. Stein, M. Reiher, Automated selection of active orbital spaces, J. Chem. Theory Comput., 12, 2016, 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, 70, 2016, 244.

2015

8. C. Stein, O. Weser, B. Schröder, P. Botschwina, High-level theoretical spectroscopic parameters for three ions of astrochemical interest, Mol. Phys., 113, 2015, 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. 229, 2015, 1663.

6. P. Botschwina, A. Bargholz, P. Sebald, C. Stein, B. Schröder, R. Oswald, Theoretical rovibrational spectroscopy of NO₂⁺, J. Mol. Spect., 311, 2015, 12.

2014

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., 119, 2014, 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., 787, 2014, 72.

2013

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, 117, 2013, 13806.

2. C. Stein, R. Oswald, P. Sebald, P. Botschwina, H. Stoll, K. Petersen, Accurate bond dissociation energies (D₀) for FHF^- isotopologues, Mol. Phys., 111, 2013, 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, 117, 2013, 9695.