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physics.chem-ph2026★ 1 cited
MBD-ML: Many-body dispersion from machine learning for molecules and materials
Evgeny Moerman, Adil Kabylda, Almaz Khabibrakhmanov +1
Van der Waals (vdW) interactions are essential for describing molecules and materials, from drug design and catalysis to battery applications. These omnipresent interactions must a…
physics.chem-ph2024
Coupled-cluster theory for the ground state and for excitations
Andreas Grüneis, Evgeny Moerman, Matthias Scheffler +2
In the molecular quantum chemistry community, coupled-cluster (CC) methods are well-recognized for their systematic convergence and reliability. The extension of the theory to exte…