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Journal of Chemical Theory and Computation|December 14, 2016
A Nonorthogonal State-Interaction Approach for Matrix Product State Wave FunctionsStefan Knecht, Sebastian Keller, Jochen Autschbach, et al.The Journal of Chemical Physics|August 28, 2007
Analytic high-order Douglas-Kroll-Hess electric field gradientsRemigius Mastalerz, Giampaolo Barone, Roland Lindh, et al.Journal of Computational Chemistry|December 19, 2015
Real-time feedback from iterative electronic structure calculationsAlain C Vaucher, Moritz P Haag, Markus ReiherFaraday Discussions|August 2, 2024
Striking the right balance of encoding electron correlation in the Hamiltonian and the wavefunction ansatzKalman Szenes, Maximilian Mörchen, Paul Fischill, et al.Journal of the American Chemical Society|November 24, 2011
Regioselectivity of H cluster oxidationMarta K Bruska, Martin T Stiebritz, Markus ReiherThe Journal of Chemical Physics|May 17, 2013
An efficient implementation of two-component relativistic exact-decoupling methods for large moleculesDaoling Peng, Nils Middendorf, Florian Weigend, et al.The Journal of Physical Chemistry. B|April 9, 2013
Kinetic modeling of hydrogen conversion at [Fe] hydrogenase active-site modelsArndt R Finkelmann, Martin T Stiebritz, Markus ReiherJournal of Chemical Theory and Computation|May 10, 2017
Second-Order Self-Consistent-Field Density-Matrix Renormalization GroupYingjin Ma, Stefan Knecht, Sebastian Keller, et al.Chemical Science|September 7, 2021
Correction: Hydrogen-activation mechanism of [Fe] hydrogenase revealed by multi-scale modelingArndt Robert Finkelmann, Hans Martin Senn, Markus ReiherThe Journal of Chemical Physics|January 3, 2016
An efficient matrix product operator representation of the quantum chemical HamiltonianSebastian Keller, Michele Dolfi, Matthias Troyer, et al.Pageof 26