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Computational method can calculate forces between large molecules with unprecedented accuracy
A new computational method now makes it possible to calculate the forces between large molecules with unprecedented accuracy.
When experiments are impractical, density functional theory (DFT) calculations can give researchers accurate approximations of chemical properties. The mathematical equations that underpin the ...
Cleveland Clinic scientists harness hybrid quantum-classical computing to accurately predict proton affinity—paving the way for revolutionary advances in computational chemistry and molecular modeling ...
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