Kaitlin McCardle

35 papers Journal 35

Year	Rank	Type	Title / Venue / Authors
2025	J	`jnl`	The feasibility of zeolite intergrowths. Nat. Comput. Sci. Kaitlin McCardle
2024	J	`jnl`	Efficient simulations of electronic spectra. Nat. Comput. Sci. Kaitlin McCardle
2023	J	`jnl`	Accounting for quantum effects in catalysis. Nat. Comput. Sci. Kaitlin McCardle
2023	J	`jnl`	Advancing organic reaction discovery. Nat. Comput. Sci. Kaitlin McCardle
2023	J	`jnl`	Building molecules across the periodic table. Nat. Comput. Sci. Kaitlin McCardle
2023	J	`jnl`	Collaborations drive energy storage research. Nat. Comput. Sci. Kaitlin McCardle
2023	J	`jnl`	Conversations that explain predictions. Nat. Comput. Sci. Kaitlin McCardle
2023	J	`jnl`	Drug discovery with limited resources. Nat. Comput. Sci. Kaitlin McCardle
2023	J	`jnl`	Learning properties of metal complexes. Nat. Comput. Sci. Kaitlin McCardle
2023	J	`jnl`	Little by little, a bird builds its nest. Nat. Comput. Sci. Kaitlin McCardle
2023	J	`jnl`	People, places, and the planet. Nat. Comput. Sci. Kaitlin McCardle
2023	J	`jnl`	Predicting electronic structure calculation results. Nat. Comput. Sci. Kaitlin McCardle
2023	J	`jnl`	Shedding light on GNN affinity predictions. Nat. Comput. Sci. Kaitlin McCardle
2023	J	`jnl`	Shedding light on microbiome-drug interactions. Nat. Comput. Sci. Kaitlin McCardle
2023	J	`jnl`	Uncovering contaminants via machine learning. Nat. Comput. Sci. Kaitlin McCardle
2023	J	`jnl`	Understanding cancer drivers and passengers. Nat. Comput. Sci. Kaitlin McCardle
2022	J	`jnl`	A collective effort for building DFT. Nat. Comput. Sci. Kaitlin McCardle
2022	J	`jnl`	A move in the light direction. Nat. Comput. Sci. Kaitlin McCardle
2022	J	`jnl`	Accelerated mass spectra analysis. Nat. Comput. Sci. Kaitlin McCardle
2022	J	`jnl`	Classical-quantum advantage boundary for enzymes. Nat. Comput. Sci. Kaitlin McCardle
2022	J	`jnl`	Computational chemistry for all. Nat. Comput. Sci. Kaitlin McCardle, Jie Pan
2022	J	`jnl`	Curiosity-driven method development. Nat. Comput. Sci. Kaitlin McCardle
2022	J	`jnl`	Making light work of hydride transfer. Nat. Comput. Sci. Kaitlin McCardle
2022	J	`jnl`	Neural-network wavefunctions. Nat. Comput. Sci. Kaitlin McCardle
2022	J	`jnl`	On the cost-accuracy trade-off in electrolytes. Nat. Comput. Sci. Kaitlin McCardle
2022	J	`jnl`	Predicting oxidation states iteratively. Nat. Comput. Sci. Kaitlin McCardle
2022	J	`jnl`	Quantum mechanics guided by simplicity. Nat. Comput. Sci. Kaitlin McCardle
2022	J	`jnl`	The value of quantum effects in reaction rates. Nat. Comput. Sci. Kaitlin McCardle
2022	J	`jnl`	Theoretical insights into single-atom catalysts. Nat. Comput. Sci. Kaitlin McCardle
2022	J	`jnl`	Theoretical progress toward sustainable batteries. Nat. Comput. Sci. Kaitlin McCardle
2022	J	`jnl`	Theory and experimentation to assess reactivity. Nat. Comput. Sci. Kaitlin McCardle
2021	J	`jnl`	Computationally guided zeolite phase control. Nat. Comput. Sci. Kaitlin McCardle
2021	J	`jnl`	Modeling historical impacts of fisheries on biomass. Nat. Comput. Sci. Kaitlin McCardle
2021	J	`jnl`	Predicting reactivity with a push from theory. Nat. Comput. Sci. Kaitlin McCardle
2021	J	`jnl`	Pushing the bounds of multiconfigurational methods. Nat. Comput. Sci. Kaitlin McCardle