High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation.

Unsleber, Jan P; Liu, Hongbin; Talirz, Leopold; Weymuth, Thomas; Mörchen, Maximilian; Grofe, Adam; Wecker, Dave; Stein, Christopher J; Panyala, Ajay; Peng, Bo; Kowalski, Karol; Troyer, Matthias; Reiher, Markus

Unsleber, Jan P; Liu, Hongbin; Talirz, Leopold; Weymuth, Thomas; Mörchen, Maximilian; Grofe, Adam; Wecker, Dave; Stein, Christopher J; Panyala, Ajay; Peng, Bo; Kowalski, Karol; Troyer, Matthias; Reiher, Markus.

Afiliação

Unsleber JP; Laboratory of Physical Chemistry and NCCR Catalysis, ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland.
Liu H; Microsoft Quantum, Redmond, Washington 98052, USA.
Talirz L; Microsoft Quantum, Zurich, Switzerland.
Weymuth T; Laboratory of Physical Chemistry and NCCR Catalysis, ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland.
Mörchen M; Laboratory of Physical Chemistry and NCCR Catalysis, ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland.
Grofe A; Microsoft Quantum, Redmond, Washington 98052, USA.
Wecker D; Microsoft Quantum, Redmond, Washington 98052, USA.
Stein CJ; Department of Chemistry, TUM School of Natural Sciences, Technical University of Munich, Lichtenbergstr. 4, D-85748 Garching, Germany.
Panyala A; Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99354, USA.
Peng B; Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99354, USA.
Kowalski K; Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99354, USA.
Troyer M; Microsoft Quantum, Redmond, Washington 98052, USA.
Reiher M; Laboratory of Physical Chemistry and NCCR Catalysis, ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland.

J Chem Phys ; 158(8): 084803, 2023 Feb 28.

Article em En | MEDLINE | ID: mdl-36859110

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Guideline Idioma: En Revista: J Chem Phys Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Suíça

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