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Items: 1 to 20 of 31

1.

Implicit self-consistent electrolyte model in plane-wave density-functional theory.

Mathew K, Kolluru VSC, Mula S, Steinmann SN, Hennig RG.

J Chem Phys. 2019 Dec 21;151(23):234101. doi: 10.1063/1.5132354.

PMID:
31864239
2.

Computational Study of Low Interlayer Friction in Tin+1Cn (n = 1, 2, and 3) MXene.

Zhang D, Ashton M, Ostadhossein A, van Duin ACT, Hennig RG, Sinnott SB.

ACS Appl Mater Interfaces. 2017 Oct 4;9(39):34467-34479. doi: 10.1021/acsami.7b09895. Epub 2017 Sep 19.

PMID:
28884568
3.

Interface-Driven Structural Distortions and Composition Segregation in Two-Dimensional Heterostructures.

Ditto J, Merrill DR, Mitchson G, Gabriel JJ, Mathew K, Hennig RG, Medlin DL, Browning ND, Johnson DC.

Angew Chem Int Ed Engl. 2017 Nov 13;56(46):14448-14452. doi: 10.1002/anie.201707270. Epub 2017 Oct 2.

PMID:
28879685
4.

Two-Dimensional Intrinsic Half-Metals With Large Spin Gaps.

Ashton M, Gluhovic D, Sinnott SB, Guo J, Stewart DA, Hennig RG.

Nano Lett. 2017 Sep 13;17(9):5251-5257. doi: 10.1021/acs.nanolett.7b01367. Epub 2017 Aug 4.

PMID:
28745061
5.

Topology-Scaling Identification of Layered Solids and Stable Exfoliated 2D Materials.

Ashton M, Paul J, Sinnott SB, Hennig RG.

Phys Rev Lett. 2017 Mar 10;118(10):106101. doi: 10.1103/PhysRevLett.118.106101. Epub 2017 Mar 7.

PMID:
28339265
6.

Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface.

Choudhary K, Congo FY, Liang T, Becker C, Hennig RG, Tavazza F.

Sci Data. 2017 Jan 31;4:160125. doi: 10.1038/sdata.2016.125.

7.

Structural Changes in 2D BiSe Bilayers as n Increases in (BiSe)1+δ(NbSe2)n (n = 1-4) Heterostructures.

Mitchson G, Hadland E, Göhler F, Wanke M, Esters M, Ditto J, Bigwood E, Ta K, Hennig RG, Seyller T, Johnson DC.

ACS Nano. 2016 Oct 25;10(10):9489-9499. doi: 10.1021/acsnano.6b04606. Epub 2016 Sep 28.

PMID:
27673390
8.

Enhanced Li-S Batteries Using Amine-Functionalized Carbon Nanotubes in the Cathode.

Ma L, Zhuang HL, Wei S, Hendrickson KE, Kim MS, Cohn G, Hennig RG, Archer LA.

ACS Nano. 2016 Jan 26;10(1):1050-9. doi: 10.1021/acsnano.5b06373. Epub 2015 Dec 11.

PMID:
26634409
9.

Ab Initio Prediction of Piezoelectricity in Two-Dimensional Materials.

Blonsky MN, Zhuang HL, Singh AK, Hennig RG.

ACS Nano. 2015 Oct 27;9(10):9885-91. doi: 10.1021/acsnano.5b03394. Epub 2015 Sep 11.

PMID:
26312745
10.

Computational Screening of 2D Materials for Photocatalysis.

Singh AK, Mathew K, Zhuang HL, Hennig RG.

J Phys Chem Lett. 2015 Mar 19;6(6):1087-98. doi: 10.1021/jz502646d. Epub 2015 Mar 12.

PMID:
26262874
11.

Density functional theory study of the electrochemical interface between a Pt electrode and an aqueous electrolyte using an implicit solvent method.

Sakong S, Naderian M, Mathew K, Hennig RG, Groß A.

J Chem Phys. 2015 Jun 21;142(23):234107. doi: 10.1063/1.4922615.

PMID:
26093550
12.

ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials.

Islam MM, Ostadhossein A, Borodin O, Yeates AT, Tipton WW, Hennig RG, Kumar N, van Duin AC.

Phys Chem Chem Phys. 2015 Feb 7;17(5):3383-93. doi: 10.1039/c4cp04532g. Epub 2014 Dec 22.

PMID:
25529209
13.

Solid-solid phase transformations induced through cation exchange and strain in 2D heterostructured copper sulfide nanocrystals.

Ha DH, Caldwell AH, Ward MJ, Honrao S, Mathew K, Hovden R, Koker MK, Muller DA, Hennig RG, Robinson RD.

Nano Lett. 2014 Dec 10;14(12):7090-9. doi: 10.1021/nl5035607. Epub 2014 Nov 7.

PMID:
25337657
14.

The nanocrystal superlattice pressure cell: a novel approach to study molecular bundles under uniaxial compression.

Bian K, Singh AK, Hennig RG, Wang Z, Hanrath T.

Nano Lett. 2014 Aug 13;14(8):4763-6. doi: 10.1021/nl501905a. Epub 2014 Jul 29.

15.

Nanoparticle metamorphosis: an in situ high-temperature transmission electron microscopy study of the structural evolution of heterogeneous Au:Fe2O3 nanoparticles.

Baumgardner WJ, Yu Y, Hovden R, Honrao S, Hennig RG, Abruña HD, Muller D, Hanrath T.

ACS Nano. 2014 May 27;8(5):5315-22. doi: 10.1021/nn501543d. Epub 2014 May 5.

PMID:
24758698
16.

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways.

Mathew K, Sundararaman R, Letchworth-Weaver K, Arias TA, Hennig RG.

J Chem Phys. 2014 Feb 28;140(8):084106. doi: 10.1063/1.4865107.

PMID:
24588147
17.

Structure and stability prediction of compounds with evolutionary algorithms.

Revard BC, Tipton WW, Hennig RG.

Top Curr Chem. 2014;345:181-222. doi: 10.1007/128_2013_489. Review.

PMID:
24515753
18.

A grand canonical genetic algorithm for the prediction of multi-component phase diagrams and testing of empirical potentials.

Tipton WW, Hennig RG.

J Phys Condens Matter. 2013 Dec 11;25(49):495401. doi: 10.1088/0953-8984/25/49/495401. Epub 2013 Nov 1.

PMID:
24184679
19.

(NH4)2S, a highly reactive molecular precursor for low temperature anion exchange reactions in nanoparticles.

Zhang H, Solomon LV, Ha DH, Honrao S, Hennig RG, Robinson RD.

Dalton Trans. 2013 Sep 21;42(35):12596-9. doi: 10.1039/c3dt50803j.

PMID:
23779083
20.

van der Waals epitaxial growth of graphene on sapphire by chemical vapor deposition without a metal catalyst.

Hwang J, Kim M, Campbell D, Alsalman HA, Kwak JY, Shivaraman S, Woll AR, Singh AK, Hennig RG, Gorantla S, Rümmeli MH, Spencer MG.

ACS Nano. 2013 Jan 22;7(1):385-95. doi: 10.1021/nn305486x. Epub 2012 Dec 26.

PMID:
23244231

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