Kastlunger G - Search Results

1

The potential for machine learning in hybrid QM/MM calculations.

Zhang YJ, Khorshidi A, Kastlunger G, Peterson AA. Zhang YJ, et al. Among authors: kastlunger g. J Chem Phys. 2018 Jun 28;148(24):241740. doi: 10.1063/1.5029879. J Chem Phys. 2018. PMID: 29960374

2

Scaled and Dynamic Optimizations of Nudged Elastic Bands.

Lindgren P, Kastlunger G, Peterson AA. Lindgren P, et al. Among authors: kastlunger g. J Chem Theory Comput. 2019 Nov 12;15(11):5787-5793. doi: 10.1021/acs.jctc.9b00633. Epub 2019 Oct 10. J Chem Theory Comput. 2019. PMID: 31600078

3

On the Coupling of Electron Transfer to Proton Transfer at Electrified Interfaces.

Ge A, Kastlunger G, Meng J, Lindgren P, Song J, Liu Q, Zaslavsky A, Lian T, Peterson AA. Ge A, et al. Among authors: kastlunger g. J Am Chem Soc. 2020 Jul 8;142(27):11829-11834. doi: 10.1021/jacs.0c03472. Epub 2020 Jun 23. J Am Chem Soc. 2020. PMID: 32574495

4

Electrochemistry from the atomic scale, in the electronically grand-canonical ensemble.

Lindgren P, Kastlunger G, Peterson AA. Lindgren P, et al. Among authors: kastlunger g. J Chem Phys. 2022 Nov 14;157(18):180902. doi: 10.1063/5.0123656. J Chem Phys. 2022. PMID: 36379805

5

Solvation of furfural at metal-water interfaces: Implications for aqueous phase hydrogenation reactions.

Liu S, Vijay S, Xu M, Cao A, Prats H, Kastlunger G, Heenen HH, Govindarajan N. Liu S, et al. Among authors: kastlunger g. J Chem Phys. 2023 Aug 28;159(8):084702. doi: 10.1063/5.0157573. J Chem Phys. 2023. PMID: 37606330

6

Limits to scaling relations between adsorption energies?

Vijay S, Kastlunger G, Chan K, Nørskov JK. Vijay S, et al. Among authors: kastlunger g. J Chem Phys. 2022 Jun 21;156(23):231102. doi: 10.1063/5.0096625. J Chem Phys. 2022. PMID: 35732521

7

Generalizable Trends in Electrochemical Protonation Barriers.

Patel AM, Vijay S, Kastlunger G, Nørskov JK, Chan K. Patel AM, et al. Among authors: kastlunger g. J Phys Chem Lett. 2021 Jun 3;12(21):5193-5200. doi: 10.1021/acs.jpclett.1c00800. Epub 2021 May 26. J Phys Chem Lett. 2021. PMID: 34038125

8

Controlled Electrochemical Barrier Calculations without Potential Control.

Beinlich SD, Kastlunger G, Reuter K, Hörmann NG. Beinlich SD, et al. Among authors: kastlunger g. J Chem Theory Comput. 2023 Nov 28;19(22):8323-8331. doi: 10.1021/acs.jctc.3c00836. Epub 2023 Nov 7. J Chem Theory Comput. 2023. PMID: 37933878 Free PMC article.

9

Improving the intrinsic activity of electrocatalysts for sustainable energy conversion: where are we and where can we go?

Govindarajan N, Kastlunger G, Heenen HH, Chan K. Govindarajan N, et al. Among authors: kastlunger g. Chem Sci. 2021 Nov 23;13(1):14-26. doi: 10.1039/d1sc04775b. eCollection 2021 Dec 22. Chem Sci. 2021. PMID: 35059146 Free PMC article. Review.

10

Theories for Electrolyte Effects in CO₂ Electroreduction.

Xu A, Govindarajan N, Kastlunger G, Vijay S, Chan K. Xu A, et al. Among authors: kastlunger g. Acc Chem Res. 2022 Feb 15;55(4):495-503. doi: 10.1021/acs.accounts.1c00679. Epub 2022 Feb 2. Acc Chem Res. 2022. PMID: 35107967 Review.

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