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Journal of Chemical Theory and Computation|February 14, 2020
Compression of Spin-Adapted Multiconfigurational Wave Functions in Exchange-Coupled Polynuclear Spin SystemsGiovanni Li Manni, Werner Dobrautz, Ali AlaviThe Journal of Chemical Physics|September 8, 2019
Efficient formulation of full configuration interaction quantum Monte Carlo in a spin eigenbasis via the graphical unitary group approachWerner Dobrautz, Simon D Smart, Ali AlaviPhysical Review Letters|August 18, 2018
Time Propagation and Spectroscopy of Fermionic Systems Using a Stochastic TechniqueKai Guther, Werner Dobrautz, Olle Gunnarsson, et al.The Journal of Chemical Physics|June 22, 2022
Performance of a one-parameter correlation factor for transcorrelation: Study on a series of second row atomic and molecular systemsWerner Dobrautz, Aron J Cohen, Ali Alavi, et al.Faraday Discussions|July 31, 2024
Towards efficient quantum computing for quantum chemistry: reducing circuit complexity with transcorrelated and adaptive ansatz techniquesErika Magnusson, Aaron Fitzpatrick, Stefan Knecht, et al.The Journal of Physical Chemistry. A|May 28, 2021
Resolution of Low-Energy States in Spin-Exchange Transition-Metal Clusters: Case Study of Singlet States in [Fe(III)<sub>4</sub>S<sub>4</sub>] CubanesGiovanni Li Manni, Werner Dobrautz, Nikolay A Bogdanov, et al.Journal of Chemical Theory and Computation|September 1, 2021
Spin-Pure Stochastic-CASSCF via GUGA-FCIQMC Applied to Iron-Sulfur ClustersWerner Dobrautz, Oskar Weser, Nikolay A Bogdanov, et al.The Journal of Chemical Physics|June 8, 2023
Optimizing Jastrow factors for the transcorrelated methodJ Philip Haupt, Seyed Mohammadreza Hosseini, Pablo López Ríos, et al.Journal of Chemical Theory and Computation|May 9, 2024
Toward Real Chemical Accuracy on Current Quantum Hardware Through the Transcorrelated MethodWerner Dobrautz, Igor O Sokolov, Ke Liao, et al.Chemical Science|February 9, 2024
The electron density: a fidelity witness for quantum computationMårten Skogh, Werner Dobrautz, Phalgun Lolur, et al.Pageof 2