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ORCIDKaitlin McCardle
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2020 – today
- 2024
[j34]Kaitlin McCardle:
Efficient simulations of electronic spectra. Nat. Comput. Sci. 4(10): 724 (2024)- 2023
- [j33]Kaitlin McCardle
:
Uncovering contaminants via machine learning. Nat. Comput. Sci. 3(1): 4 (2023) - [j32]Kaitlin McCardle:
Advancing organic reaction discovery. Nat. Comput. Sci. 3(2): 119 (2023) - [j31]Kaitlin McCardle:
Understanding cancer drivers and passengers. Nat. Comput. Sci. 3(3): 187-188 (2023) - [j30]Kaitlin McCardle:
Accounting for quantum effects in catalysis. Nat. Comput. Sci. 3(3): 189 (2023) - [j29]Kaitlin McCardle:
Learning properties of metal complexes. Nat. Comput. Sci. 3(4): 281 (2023) - [j28]Kaitlin McCardle:
Collaborations drive energy storage research. Nat. Comput. Sci. 3(6): 464-466 (2023) - [j27]Kaitlin McCardle:
People, places, and the planet. Nat. Comput. Sci. 3(6): 467-469 (2023) - [j26]Kaitlin McCardle:
Little by little, a bird builds its nest. Nat. Comput. Sci. 3(6): 470-472 (2023) - [j25]Kaitlin McCardle:
Building molecules across the periodic table. Nat. Comput. Sci. 3(6): 478 (2023) - [j24]Kaitlin McCardle:
Shedding light on microbiome-drug interactions. Nat. Comput. Sci. 3(7): 577 (2023) - [j23]Kaitlin McCardle:
Conversations that explain predictions. Nat. Comput. Sci. 3(9): 734 (2023) - [j22]Kaitlin McCardle:
Drug discovery with limited resources. Nat. Comput. Sci. 3(10): 815 (2023) - [j21]Kaitlin McCardle:
Predicting electronic structure calculation results. Nat. Comput. Sci. 3(11): 915 (2023) - [j20]Kaitlin McCardle:
Shedding light on GNN affinity predictions. Nat. Comput. Sci. 3(12): 1004 (2023) - 2022
- [j19]Kaitlin McCardle:
Predicting oxidation states iteratively. Nat. Comput. Sci. 2(1): 4 (2022) - [j18]Kaitlin McCardle:
Theory and experimentation to assess reactivity. Nat. Comput. Sci. 2(2): 66 (2022) - [j17]Kaitlin McCardle, Jie Pan:
Computational chemistry for all. Nat. Comput. Sci. 2(3): 134-136 (2022) - [j16]Kaitlin McCardle:
Theoretical insights into single-atom catalysts. Nat. Comput. Sci. 2(3): 138 (2022) - [j15]Kaitlin McCardle:
Making light work of hydride transfer. Nat. Comput. Sci. 2(4): 214 (2022) - [j14]Kaitlin McCardle:
Neural-network wavefunctions. Nat. Comput. Sci. 2(5): 284 (2022) - [j13]Kaitlin McCardle:
Theoretical progress toward sustainable batteries. Nat. Comput. Sci. 2(6): 350 (2022) - [j12]Kaitlin McCardle:
A move in the light direction. Nat. Comput. Sci. 2(7): 411 (2022) - [j11]Kaitlin McCardle:
The value of quantum effects in reaction rates. Nat. Comput. Sci. 2(8): 469 (2022) - [j10]Kaitlin McCardle:
A collective effort for building DFT. Nat. Comput. Sci. 2(9): 539-541 (2022) - [j9]Kaitlin McCardle:
Curiosity-driven method development. Nat. Comput. Sci. 2(9): 542-544 (2022) - [j8]Kaitlin McCardle:
Quantum mechanics guided by simplicity. Nat. Comput. Sci. 2(9): 548-549 (2022) - [j7]Kaitlin McCardle:
Accelerated mass spectra analysis. Nat. Comput. Sci. 2(9): 556 (2022) - [j6]Kaitlin McCardle:
Classical-quantum advantage boundary for enzymes. Nat. Comput. Sci. 2(10): 620 (2022) - [j5]Kaitlin McCardle:
On the cost-accuracy trade-off in electrolytes. Nat. Comput. Sci. 2(11): 695 (2022) - 2021
- [j4]Kaitlin McCardle:
Computationally guided zeolite phase control. Nat. Comput. Sci. 1(10): 634 (2021) - [j3]Kaitlin McCardle:
Predicting reactivity with a push from theory. Nat. Comput. Sci. 1(10): 637 (2021) - [j2]Kaitlin McCardle:
Modeling historical impacts of fisheries on biomass. Nat. Comput. Sci. 1(11): 707 (2021) - [j1]Kaitlin McCardle:
Pushing the bounds of multiconfigurational methods. Nat. Comput. Sci. 1(12): 777 (2021)
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