Physics - Chemical Physics

A Transferable Recommender Approach for Selecting the Best Density Functional Approximations in Chemical Discovery
Approximate density functional theory (DFT) has become indispensable owing to its cost-accuracy trade-off in comparison to more …
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A Transferable Recommender Approach for Selecting the Best Density Functional Approximations in Chemical Discovery
Active Learning Exploration of Transition Metal Complexes to Discover Method-Insensitive and Synthetically Accessible Chromophores
Transition metal chromophores with earth-abundant transition metals are an important design target for their applications in lighting …
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Active Learning Exploration of Transition Metal Complexes to Discover Method-Insensitive and Synthetically Accessible Chromophores
Ligand Additivity Relationships Enable Efficient Exploration of Transition Metal Chemical Space
To accelerate the exploration of chemical space, it is necessary to identify the compounds that will provide the most additional …
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Ligand Additivity Relationships Enable Efficient Exploration of Transition Metal Chemical Space
Harder, better, faster, stronger: large-scale QM and QM/MM for predictive modeling in enzymes and proteins
Computational prediction of enzyme mechanism and protein function requires accurate physics-based models and suitable sampling. We …
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Harder, better, faster, stronger: large-scale QM and QM/MM for predictive modeling in enzymes and proteins