ENTITY
HOMO-LUMO gap
HOMO-LUMO gap
PulseAugur coverage of HOMO-LUMO gap — every cluster mentioning HOMO-LUMO gap across labs, papers, and developer communities, ranked by signal.
Total · 30d
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RECENT · PAGE 1/1 · 2 TOTAL
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New training signal improves machine-learned Hamiltonian models for DFT
Researchers have developed a new training signal called cumulative local density of states (cumulative LDOS) to improve machine-learned Hamiltonian models used in density functional theory (DFT). This method addresses l…
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LLM uses physicochemical rationale for precise molecular design
Researchers have developed a novel method for molecular design using large language models (LLMs) that moves beyond simple trial-and-error. By feeding detailed physicochemical rationales, such as orbital energies and at…