4 papers
Sample-based quantum diagonalization approach for open-shell transition-metal complexes in gas and implicit-solvent
David David, Vedangi Pathak, Marek Kowalik +5
Open-shell transition-metal complexes challenge electronic-structure methods because competing spin states, charge transfer, and solvation jointly determine their energetics.…
Assessing Tensor Network Quantum Emulators for Hamiltonian Simulation of Pharmaceutical Molecules: Challenges and Limitations in Drug Discovery Applications
Marek Kowalik, Ellen Michael, Peter Pogány +1
Quantum computing holds promise for revolutionizing computational chemistry simulations, particularly in drug discovery. However, current quantum hardware is limited by noise and s…
Efficient Hamiltonian Simulation: A Utility Scale Perspective for Covalent Inhibitor Reactivity Prediction
Marek Kowalik, Sam Genway, Vedangi Pathak +8
Quantum computing applications in the noisy intermediate-scale quantum (NISQ) era require algorithms that can generate shallower circuits feasible for today's quantum systems. This…
Quantum Computing in Corrosion Modeling: Bridging Research and Industry
Juan Manuel Aguiar Hualde, Marek Kowalik, Lian Remme +7
Corrosion presents a major challenge to the longevity and reliability of products across various industries, particularly in the aerospace sector. Corrosion arises from chemical pr…