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Molecular dynamics simulations of heat transport using machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution potentials

• Authors : Dong, Haikuan; Shi, Yongbo; Ying, Penghua

Subjects: ddc:530

• Source: Dong H, Shi Y, Ying P, et al. Molecular dynamics simulations of heat transport using machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution

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Molecular dynamics simulations of heat transport using machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution potentials

• Authors : Dong, Haikuan; Shi, Yongbo; Ying, Penghua

Subjects: ddc:530

• Source: Dong H, Shi Y, Ying P, et al. Molecular dynamics simulations of heat transport using machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution

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Cartesian atomic cluster expansion for machine learning interatomic potentials

• Authors : Cheng, Bingqing

• Source: Cheng B. Cartesian atomic cluster expansion for machine learning interatomic potentials. npj Computational Materials . 2024;10. doi: 10.1038/s41524-024-01332-4

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External forces in the continuum limit of discrete systems with non-convex interaction potentials: Compactness for a Γ-development

• Authors : Carioni, Marcello; Fischer, Julian L; Schlömerkemper, Anja

• Source: Carioni M, Fischer JL, Schlömerkemper A. External forces in the continuum limit of discrete systems with non-convex interaction potentials: Compactness for a

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Computing chemical potentials of adsorbed or confined fluids

• Authors : Schmid, Rochus; Cheng, Bingqing

Subjects: ddc:540

• Source: Schmid R, Cheng B. Computing chemical potentials of adsorbed or confined fluids. The Journal of Chemical Physics . 2023;158(16). doi: 10.1063/5.0146711

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External forces in the continuum limit of discrete systems with non-convex interaction potentials: Compactness for a Γ-development

• Authors : Carioni, Marcello; Fischer, Julian L; Schlömerkemper, Anja

• Source: Carioni M, Fischer JL, Schlömerkemper A. External forces in the continuum limit of discrete systems with non-convex interaction potentials: Compactness for a

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Computing chemical potentials of adsorbed or confined fluids

• Authors : Schmid, Rochus; Cheng, Bingqing

Subjects: ddc:540

• Source: Schmid R, Cheng B. Computing chemical potentials of adsorbed or confined fluids. The Journal of Chemical Physics . 2023;158(16). doi: 10.1063/5.0146711

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Threshold potentials for fast kinetics during mediated redox catalysis of insulators in Li–O2 and Li–S batteries

• Authors : Cao, Deqing; Shen, Xiaoxiao; Wang, Aiping

Subjects: Process Chemistry and Technology; Biochemistry; Bioengineering

• Source: Cao D, Shen X, Wang A, et al. Threshold potentials for fast kinetics during mediated redox catalysis of insulators in Li–O2 and Li–S batteries. Nature Catalysis .

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Computing chemical potentials of solutions from structure factors

• Authors : Cheng, Bingqing

Subjects: Physical and Theoretical Chemistry; General Physics and Astronomy; ddc:530

• Source: Cheng B. Computing chemical potentials of solutions from structure factors. The Journal of Chemical Physics . 2022;157(12). doi: 10.1063/5.0107059

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Differential cost analysis with simultaneous potentials and anti-potentials

• Authors : Zikelic, Dorde; Chang, Bor-Yuh Evan; Bolignano, Pauline

Subjects: ddc:000

• Source: Zikelic D, Chang B-YE, Bolignano P, Raimondi F. Differential cost analysis with simultaneous potentials and anti-potentials. In:

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