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Christopher J. Stein, PhD - Publications

Affiliations: 
2021- Fakultät für Physik Universitat Duisburg-Essen 
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16 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Kolodzeiski E, Stein CJ. Automated, Consistent, and Even-Handed Selection of Active Orbital Spaces for Quantum Embedding. Journal of Chemical Theory and Computation. 19: 6643-6655. PMID 37775093 DOI: 10.1021/acs.jctc.3c00653  0.413
2023 Unsleber JP, Liu H, Talirz L, Weymuth T, Mörchen M, Grofe A, Wecker D, Stein CJ, Panyala A, Peng B, Kowalski K, Troyer M, Reiher M. High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation. The Journal of Chemical Physics. 158: 084803. PMID 36859110 DOI: 10.1063/5.0136526  0.558
2020 Aquilante F, Autschbach J, Baiardi A, Battaglia S, Borin VA, Chibotaru LF, Conti I, De Vico L, Delcey M, Fdez Galván I, Ferré N, Freitag L, Garavelli M, Gong X, Knecht S, ... ... Stein CJ, et al. Modern quantum chemistry with [Open]Molcas. The Journal of Chemical Physics. 152: 214117. PMID 32505150 DOI: 10.1063/5.0004835  0.564
2020 Stein CJ, Reiher M. Semiclassical Dispersion Corrections Efficiently Improve Multiconfigurational Theory with Short-Range Density-Functional Dynamic Correlation. The Journal of Physical Chemistry. A. PMID 32186877 DOI: 10.1021/Acs.Jpca.0C02130  0.53
2019 Stein CJ, Pantazis DA, Krewald V. Orbital Entanglement Analysis of Exchange-Coupled Systems. The Journal of Physical Chemistry Letters. 6762-6770. PMID 31613637 DOI: 10.1021/acs.jpclett.9b02417  0.326
2019 Fernández Galván I, Vacher M, Alavi A, Angeli C, Aquilante F, Autschbach J, Bao JJ, Bokarev SI, Bogdanov NA, Carlson RK, Chibotaru LF, Creutzberg J, Dattani N, Delcey MG, Dong SS, ... ... Stein CJ, et al. OpenMolcas: From source code to insight. Journal of Chemical Theory and Computation. PMID 31509407 DOI: 10.1021/Acs.Jctc.9B00532  0.539
2019 Stein CJ, Reiher M. autoCAS: A Program for Fully Automated Multiconfigurational Calculations. Journal of Computational Chemistry. PMID 31173388 DOI: 10.1002/jcc.25869  0.576
2019 Baiardi A, Stein CJ, Barone V, Reiher M. Optimization of highly excited matrix product states with an application to vibrational spectroscopy. The Journal of Chemical Physics. 150: 094113. PMID 30849875 DOI: 10.1063/1.5068747  0.492
2017 Baiardi A, Stein CJ, Barone V, Reiher M. Vibrational Density Matrix Renormalization Group. Journal of Chemical Theory and Computation. PMID 28679054 DOI: 10.1021/Acs.Jctc.7B00329  0.515
2017 Sinha SB, Shopov DY, Sharninghausen LS, Stein CJ, Mercado BQ, Balcells D, Pedersen TB, Reiher M, Brudvig GW, Crabtree RH. Redox Activity of Oxo-Bridged Iridium Dimers in an N,O-Donor Environment: Characterization of Remarkably Stable Ir(IV,V) Complexes. Journal of the American Chemical Society. 139: 9672-9683. PMID 28648068 DOI: 10.1021/Jacs.7B04874  0.399
2017 Artiukhin DG, Stein CJ, Reiher M, Neugebauer J. Quantum Chemical Spin Densities for Radical Cations of Photosynthetic Pigment Models. Photochemistry and Photobiology. 93: 815-833. PMID 28500711 DOI: 10.1111/Php.12757  0.621
2017 Muniz K, Reiher M, Stein C, Becker P, Duhamel T. Cooperative Light-Activated Iodine and Photoredox Catalysis for the Amination of Csp3-H Bonds. Angewandte Chemie (International Ed. in English). PMID 28488354 DOI: 10.1002/Anie.201703611  0.405
2017 Stein CJ, Reiher M. Automated Identification of Relevant Frontier Orbitals for Chemical Compounds and Processes. Chimia. 71: 170-176. PMID 28446330 DOI: 10.2533/Chimia.2017.170  0.571
2016 Stein CJ, von Burg V, Reiher M. The Delicate Balance of Static and Dynamic Electron Correlation. Journal of Chemical Theory and Computation. PMID 27409981 DOI: 10.1021/Acs.Jctc.6B00528  0.553
2016 Knecht S, Hedegård ED, Keller S, Kovyrshin A, Ma Y, Muolo A, Stein CJ, Reiher M. New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation. Chimia. 70: 244-251. PMID 27131108 DOI: 10.2533/Chimia.2016.244  0.626
2016 Stein CJ, Reiher M. Automated Selection of Active Orbital Spaces. Journal of Chemical Theory and Computation. 12: 1760-71. PMID 26959891 DOI: 10.1021/Acs.Jctc.6B00156  0.544
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