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RT @fxcoudert: Benchmarking DFT‐GGA calculations for the structure optimisation of zeolites, by Michael Fischer @TheorChemAcc https://t.co…
RT @fxcoudert: Benchmarking DFT‐GGA calculations for the structure optimisation of zeolites, by Michael Fischer @TheorChemAcc https://t.co…
An extensive study on #zeolite frameworks testing several DFT GGA functionals (also w. dispersion) vs. experiment, B3LYP and empirical FF https://t.co/8ixPCb0Tay
RT @fxcoudert: Benchmarking DFT‐GGA calculations for the structure optimisation of zeolites, by Michael Fischer @TheorChemAcc https://t.co…
Benchmarking DFT‐GGA calculations for the structure optimisation of zeolites, by Michael Fischer @TheorChemAcc https://t.co/Cn4EPe0It5 https://t.co/KyAWUZJO6K