Goddard WA 3rd - Search Results

1

Molecular Dynamics Investigations of Dienolate [4 + 2] Reactions.

Chen PJ, Cusumano AQ, Flesch KN, Strong CS, Goddard WA 3rd, Stoltz BM. Chen PJ, et al. Among authors: goddard wa 3rd. J Am Chem Soc. 2024 Apr 29. doi: 10.1021/jacs.4c02681. Online ahead of print. J Am Chem Soc. 2024. PMID: 38682865

2

Detonation Performance of Insensitive Nitrogen-Rich Nitroenamine Energetic Materials Predicted from First-Principles Reactive Molecular Dynamics Simulations.

Guo D, Wei Y, Zybin SV, Liu Y, Huang F, Goddard WA 3rd. Guo D, et al. Among authors: goddard wa 3rd. JACS Au. 2024 Mar 21;4(4):1605-1614. doi: 10.1021/jacsau.4c00069. eCollection 2024 Apr 22. JACS Au. 2024. PMID: 38665641 Free PMC article.

3

Argentophilic Interactions, Flexibility, and Dynamics of Pyrrole Cages Encapsulating Silver(I) Clusters.

Trzaskowski B, Martínez JP, Sarwa A, Szyszko B, Goddard WA 3rd. Trzaskowski B, et al. Among authors: goddard wa 3rd. J Phys Chem A. 2024 May 2;128(17):3339-3350. doi: 10.1021/acs.jpca.4c01464. Epub 2024 Apr 23. J Phys Chem A. 2024. PMID: 38651289

4

Molecular Dynamics Studies of Atomistically Determined Fibrillar Assemblies: Comparison of the Rippled β-Sheet, Pleated β-Sheet, and Herringbone Structures.

Lee H, Yang MY, Raskatov JA, Kim H, Goddard WA 3rd. Lee H, et al. Among authors: goddard wa 3rd. J Phys Chem Lett. 2024 May 2;15(17):4568-4574. doi: 10.1021/acs.jpclett.4c00101. Epub 2024 Apr 19. J Phys Chem Lett. 2024. PMID: 38639377

5

Facet-Dependent Oxygen Evolution Reaction Activity of IrO₂ from Quantum Mechanics and Experiments.

Kwon S, Stoerzinger KA, Rao R, Qiao L, Goddard WA 3rd, Shao-Horn Y. Kwon S, et al. Among authors: goddard wa 3rd. J Am Chem Soc. 2024 May 1;146(17):11719-11725. doi: 10.1021/jacs.3c14271. Epub 2024 Apr 18. J Am Chem Soc. 2024. PMID: 38636103

6

Manipulating the diffusion energy barrier at the lithium metal electrolyte interface for dendrite-free long-life batteries.

Pokharel J, Cresce A, Pant B, Yang MY, Gurung A, He W, Baniya A, Lamsal BS, Yang Z, Gent S, Xian X, Cao Y, Goddard WA 3rd, Xu K, Zhou Y. Pokharel J, et al. Among authors: goddard wa 3rd. Nat Commun. 2024 Apr 10;15(1):3085. doi: 10.1038/s41467-024-47521-z. Nat Commun. 2024. PMID: 38600128 Free PMC article.

7

Enhancing Multifunctionality: Optimal Properties of Iron-Oxide-Reinforced Polyvinylidene Difluoride Unveiled Through Full Atom Molecular Dynamics Simulations.

Bedoui F, Sahihi M, Jaramillo-Botero A, Goddard WA 3rd. Bedoui F, et al. Among authors: goddard wa 3rd. Langmuir. 2024 Apr 16;40(15):8067-8073. doi: 10.1021/acs.langmuir.3c04011. Epub 2024 Apr 1. Langmuir. 2024. PMID: 38557046

8

CO₂-Promoted Electrocatalytic Reduction of Chlorinated Hydrocarbons.

Choi C, Kwon S, Gao Y, Cheon S, Li J, Menges F, Goddard WA 3rd, Wang H. Choi C, et al. Among authors: goddard wa 3rd. J Am Chem Soc. 2024 Mar 27;146(12):8486-8491. doi: 10.1021/jacs.3c14564. Epub 2024 Mar 14. J Am Chem Soc. 2024. PMID: 38483834

9

Methotrexate Inhibits the Binding of the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) Receptor Binding Domain to the Host-Cell Angiotensin-Converting Enzyme-2 (ACE-2) Receptor.

Kim SK, Suebka S, Gin A, Nguyen PD, Tang Y, Su J, Goddard WA 3rd. Kim SK, et al. Among authors: goddard wa 3rd. ACS Pharmacol Transl Sci. 2024 Jan 16;7(2):348-362. doi: 10.1021/acsptsci.3c00197. eCollection 2024 Feb 9. ACS Pharmacol Transl Sci. 2024. PMID: 38357278

10

Electrochemical Nitrate Reduction Catalyzed by Two-Dimensional Transition Metal Borides.

Goddard WA 3rd, Musgrave CB 3rd. Goddard WA 3rd, et al. J Phys Chem Lett. 2024 Feb 22;15(7):1899-1907. doi: 10.1021/acs.jpclett.4c00054. Epub 2024 Feb 12. J Phys Chem Lett. 2024. PMID: 38345503

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