Finite-size spin systems could constitute key elements in future spintronics devices [1][2][3][4][5], longlasting nano-scale memories [6] or scalable and noise-resilient quantum computing platforms [7][8][9]. They are also natural test-beds for investigating peculiar quantum phenomena [10]. Inelastic Neutron Scattering is the technique of choice to model these systems. Indeed, it enables an atomic-scale characterization of the molecular eigenstates [11], which can provide unambiguous fingerprints of the spin cluster [12,13] and can be used to quantify entanglement in supramolecular complexes [14]. However, the full potential of molecular magnetism is still largely unexploited, because large molecules and complex supramolecular structures can be controllably synthesized [15][16][17][18], but are poorly understood. In fact, their large Hilbert space precludes the simulation of their dynamics and the interpretation of spectroscopic measurements.Here we show that quantum computers [19][20][21][22] can efficiently solve this issue. By simulating prototypical spin systems on the IBM quantum hardware [22], we extract dynamical correlations and the associated magnetic neutron cross-section. From this information we then obtain the degree of entanglement in eigenstates. The synergy between developments in neutron scattering and processors containing few dozens of qubits will enable a big step forward in the design of spin clusters for fundamental and technological applications. Huge investments have been devoted in the last years to the realization of new powerful neutron sources (such as the European Spallation Source), which in the near future will enormously enlarge experimental capabilities. For instance, the powerful but demanding 4dimensional inelastic neutron scattering (4D-INS) approach [11,12,14], exploiting measurements of the scattered intensity as a function of both the transferred energy (E) and momentum (Q), will greatly benefit from * These authors contributed equally to this work. the large increase of the neutron flux in these new facilities. These technological progresses pave the way to the characterization of larger and more complex spin systems, such as already synthesized rings of potential qubits [15], highly frustrated clusters [16,17] or giant spin cycles close to a quantum critical point [18]. In order to understand the spin dynamics of these systems from INS experiments, we need to compute the magnetic neutron cross-section (T = 0) [23]: