dft reaxff molecular modeling cosmo-rs computational chemistry dftb periodic dft graphical user interface mopac materials modeling electron coupling spin-orbit coupling phosphorescence tddft band structure energy decomposition analysis qt-aim charge mobility charge transport exciton coupling materials science nanostructures oil & energy catalysis density functional theory research reactivity reactive molecular dynamics vle lle logp free software trial modeling suite broken symmetry dft spectroscopic properties spin states modeling bioinorganic chemistry elf pdos dos sedd hirshfeld nci chemical bond analysis ets-nocv
See more