DFT, electronic excitation
https://doi.org/10.1021/acs.jpca.1c01593
fullerene, nanocarbon
https://doi.org/10.1021/jacs.5b12518
computation automation, LLM
https://doi.org/10.1021/acs.jctc.4c01063
crystallography
https://doi.org/10.1038/s41467-023-44401-w
catalysis, CO2 utilization
https://doi.org/10.1021/acs.jctc.9b00239
green chemistry
https://doi.org/10.1248/cpb.c22-00049
thermochemistry
https://doi.org/10.1021/acs.jctc.9b00449
bio-organic chemistry
https://doi.org/10.1039/C9CP06792B
quantum theory
https://doi.org/10.1039/D4SC02358G
metal-organic frameworks
https://doi.org/10.1021/jacs.8b02638
glassy composite materials
https://doi.org/10.1126/science.abf4460
mass spectrometry
https://doi.org/10.1021/acs.jpca.6b08544