11 citations · 14 across the 3 of their papers we have counts for
3 papers
Allegro-Legato: Scalable, Fast, and Robust Neural-Network Quantum Molecular Dynamics via Sharpness-Aware Minimization
Hikaru Ibayashi, Taufeq Mohammed Razakh, Liqiu Yang +8
Neural-network quantum molecular dynamics (NNQMD) simulations based on machine learning are revolutionizing atomistic simulations of materials by providing quantum-mechanical accur…
Substituent-level Tuning of Frontier Orbital Energy Levels in Phthalocyanine/C60 Donor-Acceptor Charge Transfer Pairs
Marco Olguin, Luis Basurto, Rajendra R. Zope +1
We have calculated several low-lying Charge Transfer (CT) excited-state energies for four non-covalently bound dyads composed of a sulfonated-ZnPc coupled to C60. Our results show…
The Effect of Structural Conformational Changes on Charge Transfer States in a Light-Harvesting Carotenoid-diaryl-Porphyrin-C60 Molecular Triad
Marco Olguin, Rajendra R. Zope, Tunna Baruah
We present a detailed study of charge transfer (CT) excited states for a large number of structural conformations in a light-harvesting Carotenoid-diaryl-Porphyrin-C60 (CPC60) mole…