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Simulating solvation and acidity in complex mixtures with first-principles ac...
Set of inputs to perform the calculations reported in the paper. The i-pi input enables to perform molecular dynamics / metadynamics / REMD / PIMD simulations, with adequate... -
OSCAR: An extensive repository of chemically and functionally diverse organoc...
We introduce OSCAR, a repository of thousands of experimentally derived (OSCAR seed and CSD-extracted) and combinatorially enriched organocatalysts (OSCAR!(NHC) and OSCAR!(DHBD)... -
What do we talk about, when we talk about single-crystal termination-dependen...
We mine from the literature experimental data on the CO2 electrochemical reduction selectivity of Cu single crystal surfaces. We then probe the accuracy of a machine learning... -
Genetic optimization of homogeneous catalysts
We present the NaviCatGA package, a versatile genetic algorithm capable of optimizing molecular catalyst structures using well-suited fitness functions to achieve a set of... -
Metal-organic frameworks as kinetic modulators for branched selectivity in hy...
Finding heterogeneous catalysts that are superior to homogeneous ones for selective organic transformation is a major challenge in catalysis. Here we show how micropores in... -
What do we talk about, when we talk about single-crystal termination-dependen...
We mine from the literature experimental data on the CO2 electrochemical reduction selectivity of Cu single crystal surfaces. We then probe the accuracy of a machine learning... -
Simulating solvation and acidity in complex mixtures with first-principles ac...
Set of inputs to perform the calculations reported in the paper. The i-pi input enables to perform molecular dynamics / metadynamics / REMD / PIMD simulations, with adequate... -
OSCAR: An extensive repository of chemically and functionally diverse organoc...
We introduce OSCAR, a repository of thousands of experimentally derived (OSCAR seed and CSD-extracted) and combinatorially enriched organocatalysts (OSCAR!(NHC) and OSCAR!(DHBD)... -
Simulating solvation and acidity in complex mixtures with first-principles ac...
Set of inputs to perform the calculations reported in the paper. The i-pi input enables to perform molecular dynamics / metadynamics / REMD / PIMD simulations, with adequate...
