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Author

M. Hermes

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Open access Oct 2026

Vertical Excitation Energies in Solution via a Two-Time-Scale Solvation Model Coupled to Pair-Density Functional Theory

Calculations of many electronically excited states in solution require both a multiconfigurational treatment of the solute and an efficient treatment of solvent effects. Multiconfiguration pair-density functional theory (MC-PDFT) and its multistate, linearized extension (L-PDFT) can recover correlation beyond state-a...

Arpan Choudhury, M. Hermes, D. Truhlar et al. · 0 citations
Open access Aug 2026

High-Throughput Multireference Calculations of Magnetic Properties of Lanthanide Complexes.

Lanthanide molecular magnets are promising candidates for quantum information technologies, but their discovery is limited by the computational cost of accurately predicting their electronic and magnetic properties. Multireference methods provide the required accuracy, yet their application at scale has been hindered b...

Joshua Zhou, Bhavnesh Jangid, M. Hermes et al. · 1 citation
Open access Aug 2026

Multireference investigations of ethylene hydrogenation over bimetallic catalysts

Antiferromagnetically coupled bimetallic hydrides are promising catalysts for olefin hydrogenation, but their electronic structure presents a challenging problem for single-reference electronic structure methods. We investigated ethylene hydrogenation by unsupported and silica-supported dinuclear Ni and Fe hydride ca...

Rishu Khurana, M. Hermes, Valay Agarawal et al. · 1 citation

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