output
19982025
most citedMaterials for hydrogen-based energy storage: Past, recent progress and future outlook

948 citations

researchers with a paper here

Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.

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Showing 2022Show all

2 papers · 1 filter

physics.chem-ph2022★ 11 cited

A trust-region augmented Hessian implementation for state-specific and state-averaged CASSCF wave functions

Benjamin Helmich-Paris

In this work, we present a one-step second-order converger for state-specific (SS) and state-averaged (SA) complete active space self-consistent field (CASSCF) wave functions. Robu…

physics.chem-ph2022★ 4 cited

Quantum Computing in Pharma: A Multilayer Embedding Approach for Near Future Applications

Robert Izsak, Christoph Riplinger, Nick S. Blunt +6

Quantum computers are special purpose machines that are expected to be particularly useful in simulating strongly correlated chemical systems. The quantum computer excels at treati…