Matthew R. Hermes

University of Chicago — United States

Physics and Astronomy · Physical Sciences

25h-index3.0kcitations120works3.92yr avg
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Research Topics

Advanced Chemical Physics Studies(58), Spectroscopy and Quantum Chemical Studies(30), Machine Learning in Materials Science(18), Molecular Junctions and Nanostructures(12), Quantum Computing Algorithms and Architecture(11)

Publications120 total

Correction to “Multireference Embedding and Fragmentation Methods for Classical and Quantum Computers: From Model Systems to Realistic Applications”
Chemical Reviews·2026
Multireference Embedding and Fragmentation Methods for Classical and Quantum Computers: From Model Systems to Realistic Applications
Chemical Reviews·2026· 1 cited
Linearized Pair-Density Functional Theory with Spin–Orbit Coupling
Journal of Chemical Theory and Computation·2025
Bridging the gap between molecules and materials in quantum chemistry with localized active spaces
Nature Communications·2025· 2 citedOpen Access
A Perspective on Quantum Computing Applications in Quantum Chemistry Using 25–100 Logical Qubits
Journal of Chemical Theory and Computation·2025· 3 cited
Linearized Pair-Density Functional Theory with Spin-Orbit Coupling
2025· 1 citedOpen Access
Linearized Pair-Density Functional Theory with Spin-Orbit Coupling
2025Open Access
The Modern Era of Multireference Methods for Chemistry and Materials Science
2025
MC-PDFT Nuclear Gradients and L-PDFT Energies with Meta and Hybrid Meta On-Top Functionals for Ground- and Excited-State Geometry Optimization and Vertical Excitation Energies
Journal of Chemical Theory and Computation·2025· 4 citedOpen Access
Modeling Oxidative Dehydrogenation of Propane with Supported Vanadia Catalysts Using Multireference Methods
The Journal of Physical Chemistry C·2025· 1 cited
Enabling Multireference Calculations on Multimetallic Systems with Graphic Processing Units
Journal of Chemical Theory and Computation·2025
Polynomial Scaling Localized Active Space Unitary Selective Coupled Cluster Singles and Doubles
Journal of Chemical Theory and Computation·2025· 1 cited
Modeling Oxidative Dehydrogenation of Propane with Supported Vanadia Catalysts Using Multireference Methods
2025Open Access
A Perspective on Quantum Computing Applications in Quantum Chemistry using 25--100 Logical Qubits
ArXiv.org·2025· 1 citedOpen Access
Localized Active Space State Interaction Singles
Journal of Chemical Theory and Computation·2025· 6 cited
Density Matrix Embedding Pair-Density Functional Theory for Molecules
The Journal of Physical Chemistry Letters·2025· 6 cited
Bridging the Gap Between Molecules and Materials in Quantum Chemistry with Localized Active Spaces
2025Open Access
Multireference Embedding and Fragmentation Methods for Classical and Quantum Computers: from Model Systems to Realistic Applications
arXiv (Cornell University)·2025Open Access
Polynomial Scaling Localized Active Space Unitary Selective Coupled Cluster Singles and Doubles
2025Open Access
Polynomial Scaling Localized Active Space Unitary Selective Coupled Cluster Singles and Doubles
2025Open Access
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Frequent Co-authors

Laura Gagliardi(31), Riddhish Pandharkar(11), Donald G. Truhlar(11), So Hirata(11), Abhishek Mitra(9), Thais R. Scott(6), Daniel S. King(5), Andrew M. Sand(5), Hung Q. Pham(4), Meagan S. Oakley(4), Matthew Otten(4), Christopher J. Cramer(4), Jie J. Bao(3), Matthew R. Hennefarth(3), Yuri Alexeev(3), Stephen K. Gray(3), Xing Zhang(2), Susi Lehtola(2), Mário Motta(2), Garnet Kin‐Lic Chan(2)