266 citations · 298 across the 4 of their papers we have counts for
4 papers
The Quantum Ensemble Variational Optimization Algorithm: Applications to Molecular Inverse Design
Francesco Calcagno, Delmar G. A. Cabral, Ivan Rivalta +1
Designing molecules with optimized properties remains a fundamental challenge due to the intricate relationship between molecular structure and properties. Traditional computationa…
Quantum Chemistry Driven Molecular Inverse Design with Data-free Reinforcement Learning
Francesco Calcagno, Luca Serfilippi, Giorgio Franceschelli +3
The inverse design of molecules has challenged chemists for decades. In the past years, machine learning and artificial intelligence have emerged as new tools to generate molecules…
Simulating Plasmon Resonances of Gold Nanoparticles with Bipyramidal Shapes by Boundary Element Methods
Jacopo Marcheselli, Denis Chateau, Frederic Lerouge +7
Computational modeling and accurate simulations of localized surface plasmon resonance (LSPR) absorption properties are reported for gold nanobipyramids (GNBs), a class of metal na…
Eigenvector Centrality Distribution for Characterization of Protein Allosteric Pathways
Christian F. A. Negre, Uriel N. Morzan, Heidi Hendrickson +6
Determining the principal energy pathways for allosteric communication in biomolecules, that occur as a result of thermal motion, remains challenging due to the intrinsic complexit…