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Items: 1 to 20 of 22

1.

Thermodynamics and Electronic Properties of Heterometallic Multinuclear Actinide-Containing Metal-Organic Frameworks with "Structural Memory".

Ejegbavwo OA, Martin CR, Olorunfemi OA, Leith GA, Ly RT, Rice AM, Dolgopolova EA, Smith MD, Karakalos SG, Birkner N, Powell BA, Pandey S, Koch RJ, Misture ST, Loye HZ, Phillpot SR, Brinkman KS, Shustova NB.

J Am Chem Soc. 2019 Jul 24;141(29):11628-11640. doi: 10.1021/jacs.9b04737. Epub 2019 Jul 5.

PMID:
31276404
2.

Galvanic Replacement-Driven Transformations of Atomically Intermixed Bimetallic Colloidal Nanocrystals: Effects of Compositional Stoichiometry and Structural Ordering.

Li GG, Sun M, Villarreal E, Pandey S, Phillpot SR, Wang H.

Langmuir. 2018 Apr 10;34(14):4340-4350. doi: 10.1021/acs.langmuir.8b00448. Epub 2018 Mar 29.

PMID:
29566338
3.

Graphene-Titanium Interfaces from Molecular Dynamics Simulations.

Fonseca AF, Liang T, Zhang D, Choudhary K, Phillpot SR, Sinnott SB.

ACS Appl Mater Interfaces. 2017 Sep 27;9(38):33288-33297. doi: 10.1021/acsami.7b09469. Epub 2017 Sep 13.

PMID:
28868882
4.

Effect of Surface Chemistry on Water Interaction with Cu(111).

Antony AC, Liang T, Akhade SA, Janik MJ, Phillpot SR, Sinnott SB.

Langmuir. 2016 Aug 16;32(32):8061-70. doi: 10.1021/acs.langmuir.6b01974. Epub 2016 Aug 3.

PMID:
27442055
5.

Charge optimized many-body (COMB) potential for dynamical simulation of Ni-Al phases.

Kumar A, Chernatynskiy A, Liang T, Choudhary K, Noordhoek MJ, Cheng YT, Phillpot SR, Sinnott SB.

J Phys Condens Matter. 2015 Aug 26;27(33):336302. doi: 10.1088/0953-8984/27/33/336302. Epub 2015 Aug 3. Erratum in: J Phys Condens Matter. 2015 Dec 2;27(47):479501.

PMID:
26234209
6.

Charge optimized many-body (COMB) potential for Al2O3 materials, interfaces, and nanostructures.

Choudhary K, Liang T, Chernatynskiy A, Phillpot SR, Sinnott SB.

J Phys Condens Matter. 2015 Aug 5;27(30):305004. doi: 10.1088/0953-8984/27/30/305004. Epub 2015 Jul 7.

PMID:
26151746
7.

Charge optimized many-body potential for aluminum.

Choudhary K, Liang T, Chernatynskiy A, Lu Z, Goyal A, Phillpot SR, Sinnott SB.

J Phys Condens Matter. 2015 Jan 14;27(1):015003. doi: 10.1088/0953-8984/27/1/015003. Epub 2014 Nov 19.

PMID:
25407244
8.

A charge optimized many-body (COMB) potential for titanium and titania.

Cheng YT, Shan TR, Liang T, Behera RK, Phillpot SR, Sinnott SB.

J Phys Condens Matter. 2014 Aug 6;26(31):315007. doi: 10.1088/0953-8984/26/31/315007. Epub 2014 Jun 19.

PMID:
24943265
9.

A charge-optimized many-body potential for the U-UO2-O2 system.

Li Y, Liang T, Sinnott SB, Phillpot SR.

J Phys Condens Matter. 2013 Dec 18;25(50):505401. doi: 10.1088/0953-8984/25/50/505401. Epub 2013 Nov 25.

PMID:
24275484
10.

Phonon lifetime investigation of anharmonicity and thermal conductivity of UO2 by neutron scattering and theory.

Pang JW, Buyers WJ, Chernatynskiy A, Lumsden MD, Larson BC, Phillpot SR.

Phys Rev Lett. 2013 Apr 12;110(15):157401. Epub 2013 Apr 8.

PMID:
25167310
11.

Variable charge reactive potential for hydrocarbons to simulate organic-copper interactions.

Liang T, Devine B, Phillpot SR, Sinnott SB.

J Phys Chem A. 2012 Aug 2;116(30):7976-91. doi: 10.1021/jp212083t. Epub 2012 Jul 19.

PMID:
22738218
12.

Classical interatomic potential for orthorhombic uranium.

Li Y, Shan TR, Liang T, Sinnott SB, Phillpot SR.

J Phys Condens Matter. 2012 Jun 13;24(23):235403. doi: 10.1088/0953-8984/24/23/235403. Epub 2012 May 10.

PMID:
22576045
13.

Effect of fluorocarbon molecules confined between sliding self-mated PTFE surfaces.

Barry PR, Chiu PY, Perry SS, Sawyer WG, Phillpot SR, Sinnott SB.

Langmuir. 2011 Aug 16;27(16):9910-9. doi: 10.1021/la201269c. Epub 2011 Jul 25.

PMID:
21728348
14.

Structure and energetics of 180° domain walls in PbTiO3 by density functional theory.

Behera RK, Lee CW, Lee D, Morozovska AN, Sinnott SB, Asthagiri A, Gopalan V, Phillpot SR.

J Phys Condens Matter. 2011 May 4;23(17):175902. doi: 10.1088/0953-8984/23/17/175902. Epub 2011 Apr 14.

PMID:
21493969
15.

Structure and diffusion of intrinsic defect complexes in LiNbO₃ from density functional theory calculations.

Xu H, Lee D, Sinnott SB, Dierolf V, Gopalan V, Phillpot SR.

J Phys Condens Matter. 2010 Apr 7;22(13):135002. doi: 10.1088/0953-8984/22/13/135002. Epub 2010 Feb 25.

PMID:
21389505
16.

Molecular dynamics simulations of SrTiO3 thin-film growth from cluster deposition.

Wohlwend JL, Phillpot SR, Sinnott SB.

J Phys Condens Matter. 2010 Feb 3;22(4):045001. doi: 10.1088/0953-8984/22/4/045001. Epub 2010 Jan 5.

PMID:
21386303
17.

Materials science. Simulating multifunctional structures.

Phillpot SR, Sinnott SB.

Science. 2009 Sep 25;325(5948):1634-5. doi: 10.1126/science.1177794. No abstract available.

PMID:
19779181
18.

Transition from thermal to athermal friction under cryogenic conditions.

Zhao X, Phillpot SR, Sawyer WG, Sinnott SB, Perry SS.

Phys Rev Lett. 2009 May 8;102(18):186102. Epub 2009 May 5.

PMID:
19518889
19.

The effect of normal load on polytetrafluoroethylene tribology.

Barry PR, Chiu PY, Perry SS, Sawyer WG, Phillpot SR, Sinnott SB.

J Phys Condens Matter. 2009 Apr 8;21(14):144201. doi: 10.1088/0953-8984/21/14/144201. Epub 2009 Mar 18.

PMID:
21825318
20.

Thermal transport in polyethylene and at polyethylene-diamond interfaces investigated using molecular dynamics simulation.

Ni B, Watanabe T, Phillpot SR.

J Phys Condens Matter. 2009 Feb 25;21(8):084219. doi: 10.1088/0953-8984/21/8/084219. Epub 2009 Jan 30.

PMID:
21817371

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