Modeling Heterogeneous Catalysis Using Quantum Computers: An Academic and Industry Perspective

Journal of Chemical Information and Modeling

DOI: 10.1021/acs.jcim.4c01212 Full text (OA) OpenAlex

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References 7

Computational approaches to dissociative chemisorption on metals: towards chemical accuracy
2021 Physical Chemistry Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

96

citations
Density Functional Theory for Molecule–Metal Surface Reactions: When Does the Generalized Gradient Approximation Get It Right, and What to Do If It Does Not
2020 The Journal of Physical Chemistry Letters article Physics and Astronomy Advanced Chemical Physics Studies Open access

86

citations
A state-averaged orbital-optimized hybrid quantum–classical algorithm for a democratic description of ground and excited states
2020 Quantum Science and Technology article Computer Science Quantum Computing Algorithms and Architecture Open access

76

citations
Analytical Nonadiabatic Couplings and Gradients within the State-Averaged Orbital-Optimized Variational Quantum Eigensolver
2022 Journal of Chemical Theory and Computation article Computer Science Quantum Computing Algorithms and Architecture Open access

42

citations
Generalization of Intrinsic Orbitals to Kramers-Paired Quaternion Spinors, Molecular Fragments, and Valence Virtual Spinors
2021 Journal of Chemical Theory and Computation article Physics and Astronomy Advanced Chemical Physics Studies Open access

39

citations
Investigation of Active Catalysts at Work
2021 Accounts of Chemical Research article Materials Science Catalytic Processes in Materials Science Open access

15

citations
A hybrid quantum algorithm to detect conical intersections
2024 Quantum article Computer Science Quantum Computing Algorithms and Architecture Open access

11

citations

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