| OpenMolcas: From Source Code to Insight IF Galván, M Vacher, A Alavi, C Angeli, J Autschbach, JJ Bao, SI Bokarev, ... Journal of Chemical Theory and Computation, 2019 | 742 | 2019 |
| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of Chemical Physics 155 (8), 084801, 2021 | 737 | 2021 |
| Modern quantum chemistry with [Open] Molcas F Aquilante, J Autschbach, A Baiardi, S Battaglia, VA Borin, LF Chibotaru, ... The Journal of Chemical Physics 152 (21), 214117, 2020 | 360 | 2020 |
| Automated Selection of Active Orbital Spaces CJ Stein, M Reiher Journal of chemical theory and computation 12 (4), 1760-1771, 2016 | 317 | 2016 |
| Cooperative Light‐Activated Iodine and Photoredox Catalysis for the Amination of C− H Bonds P Becker, T Duhamel, CJ Stein, M Reiher, K Muñiz Angewandte Chemie International Edition 56 (27), 8004-8008, 2017 | 188 | 2017 |
| New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation S Knecht, ED Hedegård, S Keller, A Kovyrshin, Y Ma, A Muolo, CJ Stein, ... CHIMIA International Journal for Chemistry 70 (4), 244-251, 2016 | 127 | 2016 |
| The Delicate Balance of Static and Dynamic Electron Correlation CJ Stein, V von Burg, M Reiher Journal of Chemical Theory and Computation 12 (8), 3764-3773, 2016 | 110 | 2016 |
| autoCAS: A Program for Fully Automated Multiconfigurational Calculations CJ Stein, M Reiher Journal of computational chemistry 40 (25), 2216-2226, 2019 | 93 | 2019 |
| Automated Identification of Relevant Frontier Orbitals for Chemical Compounds and Processes CJ Stein, M Reiher CHIMIA International Journal for Chemistry 71 (4), 170-176, 2017 | 93 | 2017 |
| Newtonnet: A newtonian message passing network for deep learning of interatomic potentials and forces M Haghighatlari, J Li, X Guan, O Zhang, A Das, CJ Stein, F Heidar-Zadeh, ... Digital Discovery 1 (3), 333-343, 2022 | 86 | 2022 |
| Engineering Molecular Iodine Catalysis for Alkyl–Nitrogen Bond Formation T Duhamel, CJ Stein, C Martínez, M Reiher, K Muñiz ACS Catalysis 8 (5), 3918-3925, 2018 | 85 | 2018 |
| Measuring multi-configurational character by orbital entanglement CJ Stein, M Reiher Molecular Physics 115 (17-18), 2110-2119, 2017 | 77 | 2017 |
| Vibrational Density Matrix Renormalization Group A Baiardi, CJ Stein, V Barone, M Reiher Journal of chemical theory and computation 13 (8), 3764-3777, 2017 | 63 | 2017 |
| Redox Activity of Oxo-Bridged Iridium Dimers in an N, O-Donor Environment: Characterization of Remarkably Stable Ir (IV, V) Complexes SB Sinha, DY Shopov, LS Sharninghausen, CJ Stein, BQ Mercado, ... Journal of the American Chemical Society 139 (28), 9672-9683, 2017 | 50 | 2017 |
| Optimization of highly excited matrix product states with an application to vibrational spectroscopy A Baiardi, CJ Stein, V Barone, M Reiher The Journal of Chemical Physics 150 (9), 094113, 2019 | 41 | 2019 |
| Stripping away ion hydration shells in electrical double-layer formation: Water networks matter SR Alfarano, S Pezzotti, CJ Stein, Z Lin, F Sebastiani, S Funke, C Hoberg, ... Proceedings of the National Academy of Sciences 118 (47), 2021 | 38 | 2021 |
| Strong Theoretical Support for the Assignment of B11244 to l-C3H+ P Botschwina, C Stein, P Sebald, B Schröder, R Oswald The Astrophysical Journal 787 (1), 72, 2014 | 35 | 2014 |
| The Poisson–Boltzmann model for implicit solvation of electrolyte solutions: Quantum chemical implementation and assessment via Sechenov coefficients CJ Stein, JM Herbert, M Head-Gordon The Journal of Chemical Physics 151 (22), 224111, 2019 | 34 | 2019 |
| Kooperative Licht‐aktivierte Iod‐und Photoredox‐Katalyse zur Aminierung von C‐H‐Bindungen P Becker, T Duhamel, CJ Stein, M Reiher, K Muñiz Angewandte Chemie 129 (27), 8117-8121, 2017 | 33 | 2017 |
| Accurate bond dissociation energies (D 0) for FHF− isotopologues C Stein, R Oswald, P Sebald, P Botschwina, H Stoll, KA Peterson Molecular Physics 111 (16-17), 2647-2652, 2013 | 24 | 2013 |
Markus ReiherProfessor of Theoretical Chemistry, ETH Zurich在 phys.chem.ethz.ch 的电子邮件经过验证
