64 citations · 95 across the 4 of their papers we have counts for
4 papers
Platinum-based Catalysts for Oxygen Reduction Reaction simulated with a Quantum Computer
Cono Di Paola, Evgeny Plekhanov, Michal Krompiec +7
Hydrogen has emerged as a promising energy source, holding the key to achieve low-carbon and sustainable mobility. However, its applications are still limited by modest conversion…
Strongly Contracted N-Electron Valence State Perturbation Theory Using Reduced Density Matrices from a Quantum Computer
Michal Krompiec, David Muñoz Ramo
We introduce QRDM-NEVPT2: a hybrid quantum-classical implementation of strongly-contracted N-electron Valence State -order Perturbation Theory (SC-NEVPT2), in which the Com…
Modelling Carbon Capture on Metal-Organic Frameworks with Quantum Computing
Gabriel Greene-Diniz, David Zsolt Manrique, Wassil Sennane +7
Despite the recent progress in quantum computational algorithms for chemistry, there is a dearth of quantum computational simulations focused on material science applications, espe…
Quantum Computational Quantification of Protein-Ligand Interactions
Josh John Mellor Kirsopp, Cono Di Paola, David Zsolt Manrique +7
We have demonstrated a prototypical hybrid classical and quantum computational workflow for the quantification of protein-ligand interactions. The workflow combines the Density Mat…