Publications

You can find a complete list of my publications on Google Scholar.

2021

• NewtonNet: A Newtonian message passing network for deep learning of interatomic potentials and forces M. Haghighatlari, J. Li, O. Zhang, … C. J. Stein, et al. Chem. Sci. (under revision) 2021.

• Origin of the different reactivity of the high-valent coinage-metal complexes [RCu^IIIMe₃]^- and [RAg^IIIMe₃]^- (R = allyl) T. Auth, C. J. Stein, R. O’Hare, K. Koszinowski Chem. Eur. J. (accepted) 2021.

• Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E. Epifanovsky, A. t. B. Gilbert, X. Feng, … C. J. Stein, et al. J. Chem. Phys. 2021, 155, 084801.

• Stripping away ion hydration shells in electrical double layer formation: water networks matter S. R. Alfarano, S. Pezzotti, C. J. Stein, et al. Proc. Natl. Acad. Sci. U.S.A. (accepted) 2022.

2020

• Modern Quantum Chemistry with [Open] Molcas F. Aquilante, J. Autschbach, A. Baiardi, S. Battaglia, V. A. Borin, … C. J. Stein, et al. J. Chem. Phys. 2020, 152, 214117.

• Semiclassical dispersion corrections eficiently improve multi-configurational theory with short-range density-functional dynamical correlation C. J. Stein, M. Reiher J. Chem. Phys. A 2020, 124, 2834.

2019

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

• Orbital Entanglement Analysis of Exchange-Coupled Systems C. J. Stein, D. A. Pantazis, V. Krewald J. Phys. Chem. Lett. 2019, 10, 6762.

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

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

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

2018

• Engineering Molecular Iodine Catalysis for Alkyl–Nitrogen Bond Formation T. Duhamel, C. J. Stein, C. Martinez, M. Reiher, K. Muniz ACS Catal. 2018, 8, 3918–3925.

• Structure and dynamics of the radical cation of ethane arising from the Jahn– Teller and pseudo-Jahn–Teller effects U. Jacovella, C. J. Stein, M. Grütter, L. Freitag, C. Lauzin, M. Reiher, F. Merkt, Phys. Chem. Chem. Phys. 2018, 20, 1072-1081.

2017

• Vibrational density matrix renormalization group A. Baiardi, C. J. Stein, V. Barone, M. Reiher, J. Chem. Theory Comput. 2017, 13, 3764–3777.
• Redox activity of oxo-bridged iridium dimers in an N, O-donor environment: characterization of remarkably stable Ir(IV, V) complexes 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, J. Am. Chem. Soc. 2017, 139, 9672-9683.
• Cooperative light-activated iodine and photoredox catalysis for the amination of Csp3-H Bonds P. Becker, T. Duhamel, C. J. Stein, M. Reiher, K. Muniz Angew. Chem. Int. Ed. 2017, 129, 8117-8121.
• Quantum chemical spin densities for radical cations of photosynthetic pigment models D. G. Artiukhin, C. J. Stein, M. Reiher, J. Neugebauer Photochem. Photophys. 2017, 93, 815-833.
• Automated identification of relevant frontier orbitals for chemical compounds and processes C. J. Stein, M. Reiher Chimia 2017, 71, 170-716.
• Measuring multi-configurational character by orbital entanglement C. J. Stein, M. Reiher Mol. Phys. 2017, 115, 2110-2119.

2016

• The delicate balance of static and dynamic electron correlation C. J. Stein, V. von Burg, M. Reiher J. Chem. Theory Comput. 2016, 12, 3764-3773.
• Highly accurate spectroscopic parameters from ab initio calculations: the interstellar molecules l-C₃H⁺ and C₄ C. J. Stein, Springer Spektrum, Wiesbaden, ISBN: 978-3-658-14830-0, 2016.
• Automated selection of active orbital spaces C. J. Stein, M. Reiher J. Chem. Theory Comput. 2016, 12, 1760-1771.
• New approaches for ab initio calculations of molecules with strong electron correlation S. Knecht, E. D. Hedegård, S. Keller, A Kovyrshin, Y. Ma, A. Muolo, C. J. Stein, M. Reiher Chimia 2016, 70, 244-251.

2015

• High-level theoretical spectroscopic parameters for three ions of astrochemical interest C. Stein, O. Weser, B. Schröder, P. Botschwina Mol. Phys. 2015, 113, 2169-2178.
• Challenging high-level ab initio rovibrational spectroscopy: The nitrous oxide molecule B. Schröder, P. Sebald, C. Stein, O. Weser, P. Botschwina Z. Phys. Chem. 2015, 229, 1663-1690.
• Theoretical rovibrational spectroscopy of NO₂⁺ P. Botschwina, A. Bargholz, P. Sebald, C. Stein, B. Schröder, R. Oswald J. Mol. Spectrosc. 2015, 311, 12-18.

2014

• Accurate calculation of the dissociation energy of the highly anharmonic system ClHCl⁻ C. Stein, R. Oswald, P. Botschwina, K. A. Peterson J. Phys. Chem. A 2014, 119, 5158-5164.
• Strong theoretical support for the assignment of B11244 to l-C₃H⁺ P. Botschwina, C. Stein, P. Sebald, B. Schröder, R. Oswald Astrophys. J. 2014, 787, 72.

2013

• Rovibrational states of N₃^- and CO₂ up to high J: A theoretical study beyond fc-CCSD(T) P. Sebald, C. Stein, R. Oswald, P. Botschwina J. Chem. Phys. A 2013, 117, 13806-13814.
• Accurate bond dissociation energies (D₀) for FHF⁻ isotopologues C. Stein, R. Oswald, P. Sebald, P. Botschwina, H. Stoll, K. Peterson Mol. Phys. 2013, 111, 2647-2652.
• FHF⁻ isotopologues: Highly anharmonic hydrogen-bonded systems with strong Coriolis interaction P. Sebald, A. Bargholz, R. Oswald, C. Stein, P. Botschwina J. Phys. Chem. A 2013, 117, 9695-9703.