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Items: 14

1.

Li-diffusion at the interface between Li-metal and [Pyr14][TFSI]-ionic liquid: Ab initio molecular dynamics simulations.

Merinov BV, Naserifar S, Zybin SV, Morozov S, Goddard WA 3rd, Lee J, Lee JH, Han HE, Choi YC, Kim SH.

J Chem Phys. 2020 Jan 21;152(3):031101. doi: 10.1063/1.5132566.

PMID:
31968966
2.

Role of solvent-anion charge transfer in oxidative degradation of battery electrolytes.

Fadel ER, Faglioni F, Samsonidze G, Molinari N, Merinov BV, Goddard Iii WA, Grossman JC, Mailoa JP, Kozinsky B.

Nat Commun. 2019 Jul 26;10(1):3360. doi: 10.1038/s41467-019-11317-3.

3.

Interface Structure in Li-Metal/[Pyr14][TFSI]-Ionic Liquid System from ab Initio Molecular Dynamics Simulations.

Merinov BV, Zybin SV, Naserifar S, Morozov S, Oppenheim J, Goddard WA 3rd, Lee J, Lee JH, Han HE, Choi YC, Kim SH.

J Phys Chem Lett. 2019 Aug 15;10(16):4577-4586. doi: 10.1021/acs.jpclett.9b01515. Epub 2019 Jul 31.

PMID:
31344329
4.

Factors affecting cyclic durability of all-solid-state lithium batteries using poly(ethylene oxide)-based polymer electrolytes and recommendations to achieve improved performance.

Faglioni F, Merinov BV, Goddard WA, Kozinsky B.

Phys Chem Chem Phys. 2018 Nov 7;20(41):26098-26104. doi: 10.1039/c8cp05440a. Epub 2018 Oct 4.

PMID:
30283936
5.

Explanation of Dramatic pH-Dependence of Hydrogen Binding on Noble Metal Electrode: Greatly Weakened Water Adsorption at High pH.

Cheng T, Wang L, Merinov BV, Goddard WA 3rd.

J Am Chem Soc. 2018 Jun 27;140(25):7787-7790. doi: 10.1021/jacs.8b04006. Epub 2018 May 29.

PMID:
29792321
6.

Ultrafine jagged platinum nanowires enable ultrahigh mass activity for the oxygen reduction reaction.

Li M, Zhao Z, Cheng T, Fortunelli A, Chen CY, Yu R, Zhang Q, Gu L, Merinov BV, Lin Z, Zhu E, Yu T, Jia Q, Guo J, Zhang L, Goddard WA 3rd, Huang Y, Duan X.

Science. 2016 Dec 16;354(6318):1414-1419. Epub 2016 Nov 17.

PMID:
27856847
7.

Origin of low sodium capacity in graphite and generally weak substrate binding of Na and Mg among alkali and alkaline earth metals.

Liu Y, Merinov BV, Goddard WA 3rd.

Proc Natl Acad Sci U S A. 2016 Apr 5;113(14):3735-9. doi: 10.1073/pnas.1602473113. Epub 2016 Mar 21.

8.

Annealing kinetics of electrodeposited lithium dendrites.

Aryanfar A, Cheng T, Colussi AJ, Merinov BV, Goddard WA 3rd, Hoffmann MR.

J Chem Phys. 2015 Oct 7;143(13):134701. doi: 10.1063/1.4930014.

PMID:
26450322
9.

ReaxFF Reactive Force-Field Modeling of the Triple-Phase Boundary in a Solid Oxide Fuel Cell.

Merinov BV, Mueller JE, van Duin AC, An Q, Goddard WA 3rd.

J Phys Chem Lett. 2014 Nov 20;5(22):4039-43. doi: 10.1021/jz501891y. Epub 2014 Nov 6.

PMID:
26276491
10.

Thermal relaxation of lithium dendrites.

Aryanfar A, Brooks DJ, Colussi AJ, Merinov BV, Goddard WA 3rd, Hoffmann MR.

Phys Chem Chem Phys. 2015 Mar 28;17(12):8000-5. doi: 10.1039/c4cp05786d.

PMID:
25721308
11.

Dynamics of Lithium Dendrite Growth and Inhibition: Pulse Charging Experiments and Monte Carlo Calculations.

Aryanfar A, Brooks D, Merinov BV, Goddard WA 3rd, Colussi AJ, Hoffmann MR.

J Phys Chem Lett. 2014 May 15;5(10):1721-6. doi: 10.1021/jz500207a. Epub 2014 May 2.

PMID:
26270373
12.

Mechanism for degradation of Nafion in PEM fuel cells from quantum mechanics calculations.

Yu TH, Sha Y, Liu WG, Merinov BV, Shirvanian P, Goddard WA 3rd.

J Am Chem Soc. 2011 Dec 14;133(49):19857-63. doi: 10.1021/ja2074642. Epub 2011 Nov 15.

PMID:
22017316
13.

ReaxFF reactive force field for the Y-doped BaZrO3 proton conductor with applications to diffusion rates for multigranular systems.

van Duin AC, Merinov BV, Han SS, Dorso CO, Goddard WA 3rd.

J Phys Chem A. 2008 Nov 13;112(45):11414-22. doi: 10.1021/jp801082q. Epub 2008 Oct 17.

PMID:
18925731
14.

ReaxFF reactive force field for solid oxide fuel cell systems with application to oxygen ion transport in yttria-stabilized zirconia.

van Duin AC, Merinov BV, Jang SS, Goddard WA 3rd.

J Phys Chem A. 2008 Apr 10;112(14):3133-40. doi: 10.1021/jp076775c. Epub 2008 Mar 19.

PMID:
18348544

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