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Christopher J. Stein
Christopher J. Stein
Professor for Theoretical Chemistry, TU Munich
Verified email at cstein.eu - Homepage
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Year
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
7192019
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
6342021
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
3262020
Automated Selection of Active Orbital Spaces
CJ Stein, M Reiher
Journal of chemical theory and computation 12 (4), 1760-1771, 2016
2892016
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
1882017
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
1212016
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
1002016
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
852017
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
842018
autoCAS: A Program for Fully Automated Multiconfigurational Calculations
CJ Stein, M Reiher
Journal of computational chemistry 40 (25), 2216-2226, 2019
772019
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
712022
Measuring multi-configurational character by orbital entanglement
CJ Stein, M Reiher
Molecular Physics 115 (17-18), 2110-2119, 2017
702017
Vibrational Density Matrix Renormalization Group
A Baiardi, CJ Stein, V Barone, M Reiher
Journal of chemical theory and computation 13 (8), 3764-3777, 2017
582017
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
492017
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
352019
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
332017
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
322014
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
302019
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
262021
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
The Journal of Physical Chemistry A 117 (50), 13806-13814, 2013
232013
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Articles 1–20