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AI dodges quantum chemistry to reduce time solving a problem from days to seconds

The transition state is a crucial & nearly impossible to record part of a chemical reaction, needing quantum chemistry to solve. AI can help. ....

Chenru Duan , Heather Kulik , Associate Professor Heather Kulik , Nature Computational ,

Computational model captures the elusive transition states of chemical reactions

Computational model captures the elusive transition states of chemical reactions
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Haojun Jia , Chenru Duan , Heather Kulik , Davidw Kastner , Cornell University , Nature Computational , Nature Computational Science ,

Mining the right transition metals in a vast chemical space

MIT's Kulik Lab has designed better ways of discovering and designing novel, environmentally benign, and energy-efficient materials for energy applications in a vast chemical space where molecular combinations that offer remarkable optical, conductive, magnetic, and heat transfer properties await discovery. ....

Heatherj Kulik , Chemical Engineering , Chenru Duan Phd , Nature Computational Science , Mit Chemical Engineering , Ulik Lab , Heatherj Kulik , Chenru Duan , Hemical Discovery , Ransition Metal Chromophore , Density Functional Theory , Transition Metal Complexes , Multi Objective Optimization ,