Format
Sort by
Items per page

Send to

Choose Destination

Search results

Items: 1 to 50 of 518

1.

Interface dynamics: Mechanisms of stabilization and destabilization and structure of flow fields.

Abarzhi SI, Ilyin DV, Goddard WA 3rd, Anisimov SI.

Proc Natl Acad Sci U S A. 2018 Aug 6. pii: 201714500. doi: 10.1073/pnas.1714500115. [Epub ahead of print]

PMID:
30082395
2.

First principles-based multiscale atomistic methods for input into first principles nonequilibrium transport across interfaces.

Cheng T, Jaramillo-Botero A, An Q, Ilyin DV, Naserifar S, Goddard WA 3rd.

Proc Natl Acad Sci U S A. 2018 Aug 3. pii: 201800035. doi: 10.1073/pnas.1800035115. [Epub ahead of print]

PMID:
30076227
3.

Isolation of a Structural Mechanism for Uncoupling T Cell Receptor Signaling from Peptide-MHC Binding.

Sibener LV, Fernandes RA, Kolawole EM, Carbone CB, Liu F, McAffee D, Birnbaum ME, Yang X, Su LF, Yu W, Dong S, Gee MH, Jude KM, Davis MM, Groves JT, Goddard WA 3rd, Heath JR, Evavold BD, Vale RD, Garcia KC.

Cell. 2018 Jul 26;174(3):672-687.e27. doi: 10.1016/j.cell.2018.06.017.

PMID:
30053426
4.

Electrochemical CO Reduction Builds Solvent Water into Oxygenate Products.

Lum Y, Cheng T, Goddard WA 3rd, Ager JW.

J Am Chem Soc. 2018 Aug 1;140(30):9337-9340. doi: 10.1021/jacs.8b03986. Epub 2018 Jul 20.

PMID:
30009595
5.

High-performance bifunctional porous non-noble metal phosphide catalyst for overall water splitting.

Yu F, Zhou H, Huang Y, Sun J, Qin F, Bao J, Goddard WA 3rd, Chen S, Ren Z.

Nat Commun. 2018 Jun 29;9(1):2551. doi: 10.1038/s41467-018-04746-z.

6.

Mixed-Valence Superstructure Assembled from a Mixed-Valence Host-Guest Complex.

Liu Z, Frasconi M, Liu WG, Zhang Y, Dyar SM, Shen D, Sarjeant AA, Goddard WA 3rd, Wasielewski MR, Stoddart JF.

J Am Chem Soc. 2018 Aug 1;140(30):9387-9391. doi: 10.1021/jacs.8b05322. Epub 2018 Jul 17.

PMID:
29949368
7.

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
8.

Surface Ligand Promotion of Carbon Dioxide Reduction through Stabilizing Chemisorbed Reactive Intermediates.

Wang Z, Wu L, Sun K, Chen T, Jiang Z, Cheng T, Goddard WA 3rd.

J Phys Chem Lett. 2018 Jun 7;9(11):3057-3061. doi: 10.1021/acs.jpclett.8b00959. Epub 2018 May 23.

PMID:
29786440
9.

Synergy between Fe and Ni in the optimal performance of (Ni,Fe)OOH catalysts for the oxygen evolution reaction.

Xiao H, Shin H, Goddard WA 3rd.

Proc Natl Acad Sci U S A. 2018 Jun 5;115(23):5872-5877. doi: 10.1073/pnas.1722034115. Epub 2018 May 21.

PMID:
29784794
10.

In Silico Discovery of New Dopants for Fe-Doped Ni Oxyhydroxide (Ni1- xFe xOOH) Catalysts for Oxygen Evolution Reaction.

Shin H, Xiao H, Goddard WA 3rd.

J Am Chem Soc. 2018 Jun 6;140(22):6745-6748. doi: 10.1021/jacs.8b02225. Epub 2018 May 21.

PMID:
29749225
11.

Defect-enriched iron fluoride-oxide nanoporous thin films bifunctional catalyst for water splitting.

Fan X, Liu Y, Chen S, Shi J, Wang J, Fan A, Zan W, Li S, Goddard WA 3rd, Zhang XM.

Nat Commun. 2018 May 4;9(1):1809. doi: 10.1038/s41467-018-04248-y.

12.

Oxygen-Vacancy Abundant Ultrafine Co3O4/Graphene Composites for High-Rate Supercapacitor Electrodes.

Yang S, Liu Y, Hao Y, Yang X, Goddard WA 3rd, Zhang XL, Cao B.

Adv Sci (Weinh). 2018 Jan 15;5(4):1700659. doi: 10.1002/advs.201700659. eCollection 2018 Apr.

13.

Asymmetric twins in boron rich boron carbide.

Yang X, Goddard WA, An Q.

Phys Chem Chem Phys. 2018 May 16;20(19):13340-13347. doi: 10.1039/c8cp01429a.

PMID:
29717734
14.

Reaction Mechanism and Kinetics for Ammonia Synthesis on the Fe(111) Surface.

Qian J, An Q, Fortunelli A, Nielsen RJ, Goddard WA 3rd.

J Am Chem Soc. 2018 May 23;140(20):6288-6297. doi: 10.1021/jacs.7b13409. Epub 2018 May 11.

PMID:
29701965
15.

Synthesis and structure-activity relationships of quinolinone and quinoline-based P2X7 receptor antagonists and their anti-sphere formation activities in glioblastoma cells.

Kwak SH, Shin S, Lee JH, Shim JK, Kim M, Lee SD, Lee A, Bae J, Park JH, Abdelrahman A, Müller CE, Cho SK, Kang SG, Bae MA, Yang JY, Ko H, Goddard WA 3rd, Kim YC.

Eur J Med Chem. 2018 May 10;151:462-481. doi: 10.1016/j.ejmech.2018.03.023. Epub 2018 Mar 9.

PMID:
29649742
16.

Monolayer atomic crystal molecular superlattices.

Wang C, He Q, Halim U, Liu Y, Zhu E, Lin Z, Xiao H, Duan X, Feng Z, Cheng R, Weiss NO, Ye G, Huang YC, Wu H, Cheng HC, Shakir I, Liao L, Chen X, Goddard WA III, Huang Y, Duan X.

Nature. 2018 Mar 7;555(7695):231-236. doi: 10.1038/nature25774.

PMID:
29517002
17.

Grain Boundaries Softening Thermoelectric Oxide BiCuSeO.

Li G, Hao S, Morozov SI, Zhai P, Zhang Q, Goddard WA 3rd, Snyder GJ.

ACS Appl Mater Interfaces. 2018 Feb 21;10(7):6772-6777. doi: 10.1021/acsami.7b19501. Epub 2018 Feb 9.

PMID:
29402078
18.

Predicted detonation properties at the Chapman-Jouguet state for proposed energetic materials (MTO and MTO3N) from combined ReaxFF and quantum mechanics reactive dynamics.

Zhou T, Zybin SV, Goddard WA, Cheng T, Naserifar S, Jaramillo-Botero A, Huang F.

Phys Chem Chem Phys. 2018 Feb 7;20(6):3953-3969. doi: 10.1039/c7cp07321f.

PMID:
29367992
19.

Pb-Activated Amine-Assisted Photocatalytic Hydrogen Evolution Reaction on Organic-Inorganic Perovskites.

Wang L, Xiao H, Cheng T, Li Y, Goddard WA 3rd.

J Am Chem Soc. 2018 Feb 14;140(6):1994-1997. doi: 10.1021/jacs.7b12028. Epub 2018 Jan 23.

PMID:
29347816
20.

Shear-Induced Brittle Failure along Grain Boundaries in Boron Carbide.

Yang X, Coleman SP, Lasalvia JC, Goddard WA 3rd, An Q.

ACS Appl Mater Interfaces. 2018 Feb 7;10(5):5072-5080. doi: 10.1021/acsami.7b16782. Epub 2018 Jan 27.

PMID:
29346723
22.

Tellurium: Fast Electrical and Atomic Transport along the Weak Interaction Direction.

Liu Y, Wu W, Goddard WA 3rd.

J Am Chem Soc. 2018 Jan 17;140(2):550-553. doi: 10.1021/jacs.7b09964. Epub 2018 Jan 2.

PMID:
29268604
23.

The 3D Structure of Human DP Prostaglandin G-Protein-Coupled Receptor Bound to Cyclopentanoindole Antagonist, Predicted Using the DuplexBiHelix Modification of the GEnSeMBLE Method.

Shankar V, Goddard WA 3rd, Kim SK, Abrol R, Liu F.

J Chem Theory Comput. 2018 Mar 13;14(3):1624-1642. doi: 10.1021/acs.jctc.7b00842. Epub 2018 Feb 20.

PMID:
29268008
24.

Predicting glycosaminoglycan surface protein interactions and implications for studying axonal growth.

Griffith AR, Rogers CJ, Miller GM, Abrol R, Hsieh-Wilson LC, Goddard WA 3rd.

Proc Natl Acad Sci U S A. 2017 Dec 26;114(52):13697-13702. doi: 10.1073/pnas.1715093115. Epub 2017 Dec 11.

25.

Extension of the Polarizable Charge Equilibration Model to Higher Oxidation States with Applications to Ge, As, Se, Br, Sn, Sb, Te, I, Pb, Bi, Po, and At Elements.

Oppenheim JJ, Naserifar S, Goddard WA III.

J Phys Chem A. 2018 Jan 18;122(2):639-645. doi: 10.1021/acs.jpca.7b06612. Epub 2018 Jan 8.

PMID:
29182281
26.

A rapid-response ultrasensitive biosensor for influenza virus detection using antibody modified boron-doped diamond.

Nidzworski D, Siuzdak K, Niedziałkowski P, Bogdanowicz R, Sobaszek M, Ryl J, Weiher P, Sawczak M, Wnuk E, Goddard WA 3rd, Jaramillo-Botero A, Ossowski T.

Sci Rep. 2017 Nov 16;7(1):15707. doi: 10.1038/s41598-017-15806-7.

27.

Micro- and Macromechanical Properties of Thermoelectric Lead Chalcogenides.

Li G, Aydemir U, Duan B, Agne MT, Wang H, Wood M, Zhang Q, Zhai P, Goddard WA 3rd, Snyder GJ.

ACS Appl Mater Interfaces. 2017 Nov 22;9(46):40488-40496. doi: 10.1021/acsami.7b15651. Epub 2017 Nov 13.

PMID:
29098851
28.

Ultrahigh Mass Activity for Carbon Dioxide Reduction Enabled by Gold-Iron Core-Shell Nanoparticles.

Sun K, Cheng T, Wu L, Hu Y, Zhou J, Maclennan A, Jiang Z, Gao Y, Goddard WA 3rd, Wang Z.

J Am Chem Soc. 2017 Nov 8;139(44):15608-15611. doi: 10.1021/jacs.7b09251. Epub 2017 Oct 11.

PMID:
28990777
29.

Identifying multiple active conformations in the G protein-coupled receptor activation landscape using computational methods.

Dong SS, Goddard WA 3rd, Abrol R.

Methods Cell Biol. 2017;142:173-186. doi: 10.1016/bs.mcb.2017.07.009. Epub 2017 Sep 11.

PMID:
28964335
30.

Superstrengthening Bi_{2}Te_{3} through Nanotwinning.

Li G, Aydemir U, Morozov SI, Wood M, An Q, Zhai P, Zhang Q, Goddard WA, Snyder GJ.

Phys Rev Lett. 2017 Aug 25;119(8):085501. doi: 10.1103/PhysRevLett.119.085501. Epub 2017 Aug 25.

PMID:
28952748
31.

The mechanism for catalytic hydrosilylation by bis(imino)pyridine iron olefin complexes supported by broken symmetry density functional theory.

Lam YC, Nielsen RJ, Goddard WA, Dash AK.

Dalton Trans. 2017 Sep 26;46(37):12507-12515. doi: 10.1039/c7dt02300f.

PMID:
28901363
32.

Role of Ligand Protonation in Dihydrogen Evolution from a Pentamethylcyclopentadienyl Rhodium Catalyst.

Johnson SI, Gray HB, Blakemore JD, Goddard WA 3rd.

Inorg Chem. 2017 Sep 18;56(18):11375-11386. doi: 10.1021/acs.inorgchem.7b01698. Epub 2017 Sep 1.

PMID:
28862433
33.

Nature of the Active Sites for CO Reduction on Copper Nanoparticles; Suggestions for Optimizing Performance.

Cheng T, Xiao H, Goddard WA.

J Am Chem Soc. 2017 Aug 30;139(34):11642-11645. doi: 10.1021/jacs.7b03300. Epub 2017 Aug 18.

PMID:
28810738
34.

Mechanical-Bond-Protected, Air-Stable Radicals.

Sun J, Liu Z, Liu WG, Wu Y, Wang Y, Barnes JC, Hermann KR, Goddard WA 3rd, Wasielewski MR, Stoddart JF.

J Am Chem Soc. 2017 Sep 13;139(36):12704-12709. doi: 10.1021/jacs.7b06857. Epub 2017 Sep 1.

PMID:
28806074
35.

Predicted Structures of the Active Sites Responsible for the Improved Reduction of Carbon Dioxide by Gold Nanoparticles.

Cheng T, Huang Y, Xiao H, Goddard WA 3rd.

J Phys Chem Lett. 2017 Jul 20;8(14):3317-3320. doi: 10.1021/acs.jpclett.7b01335. Epub 2017 Jul 7.

PMID:
28675927
36.

Subsurface oxide plays a critical role in CO2 activation by Cu(111) surfaces to form chemisorbed CO2, the first step in reduction of CO2.

Favaro M, Xiao H, Cheng T, Goddard WA 3rd, Yano J, Crumlin EJ.

Proc Natl Acad Sci U S A. 2017 Jun 27;114(26):6706-6711. doi: 10.1073/pnas.1701405114. Epub 2017 Jun 12.

37.

Cu metal embedded in oxidized matrix catalyst to promote CO2 activation and CO dimerization for electrochemical reduction of CO2.

Xiao H, Goddard WA 3rd, Cheng T, Liu Y.

Proc Natl Acad Sci U S A. 2017 Jun 27;114(26):6685-6688. doi: 10.1073/pnas.1702405114. Epub 2017 Jun 12.

38.

Erratum: New Ground-State Crystal Structure of Elemental Boron [Phys. Rev. Lett. 117, 085501 (2016)].

An Q, Madhav Reddy K, Xie KY, Hemker KJ, Goddard WA.

Phys Rev Lett. 2017 Apr 14;118(15):159902. doi: 10.1103/PhysRevLett.118.159902. Epub 2017 Apr 12.

PMID:
28452528
39.

Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solids.

Naserifar S, Brooks DJ, Goddard WA 3rd, Cvicek V.

J Chem Phys. 2017 Mar 28;146(12):124117. doi: 10.1063/1.4978891.

PMID:
28388118
40.

Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry.

Sundararaman R, Goddard WA 3rd, Arias TA.

J Chem Phys. 2017 Mar 21;146(11):114104. doi: 10.1063/1.4978411.

PMID:
28330356
41.

Experimental and Ab Initio Ultrafast Carrier Dynamics in Plasmonic Nanoparticles.

Brown AM, Sundararaman R, Narang P, Schwartzberg AM, Goddard WA, Atwater HA.

Phys Rev Lett. 2017 Feb 24;118(8):087401. doi: 10.1103/PhysRevLett.118.087401. Epub 2017 Feb 21.

42.

An et al. Reply.

An Q, Reddy KM, Xie KY, Hemker KJ, Goddard WA.

Phys Rev Lett. 2017 Feb 24;118(8):089602. doi: 10.1103/PhysRevLett.118.089602. Epub 2017 Feb 22. No abstract available.

PMID:
28282183
43.

Activation mechanism of the G protein-coupled sweet receptor heterodimer with sweeteners and allosteric agonists.

Kim SK, Chen Y, Abrol R, Goddard WA 3rd, Guthrie B.

Proc Natl Acad Sci U S A. 2017 Mar 7;114(10):2568-2573. doi: 10.1073/pnas.1700001114. Epub 2017 Feb 22.

44.

Intramolecular Energy and Electron Transfer within a Diazaperopyrenium-Based Cyclophane.

Gong X, Young RM, Hartlieb KJ, Miller C, Wu Y, Xiao H, Li P, Hafezi N, Zhou J, Ma L, Cheng T, Goddard WA 3rd, Farha OK, Hupp JT, Wasielewski MR, Stoddart JF.

J Am Chem Soc. 2017 Mar 22;139(11):4107-4116. doi: 10.1021/jacs.6b13223. Epub 2017 Mar 10.

PMID:
28225610
45.

Size-Matched Radical Multivalency.

Lipke MC, Cheng T, Wu Y, Arslan H, Xiao H, Wasielewski MR, Goddard WA 3rd, Stoddart JF.

J Am Chem Soc. 2017 Mar 22;139(11):3986-3998. doi: 10.1021/jacs.6b09892. Epub 2017 Mar 8.

PMID:
28170237
46.

Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K.

Cheng T, Xiao H, Goddard WA 3rd.

Proc Natl Acad Sci U S A. 2017 Feb 21;114(8):1795-1800. doi: 10.1073/pnas.1612106114. Epub 2017 Feb 6.

47.

Mechanism and kinetics of the electrocatalytic reaction responsible for the high cost of hydrogen fuel cells.

Cheng T, Goddard WA, An Q, Xiao H, Merinov B, Morozov S.

Phys Chem Chem Phys. 2017 Jan 25;19(4):2666-2673. doi: 10.1039/c6cp08055c.

PMID:
28067933
48.

Atomistic Mechanisms Underlying Selectivities in C(1) and C(2) Products from Electrochemical Reduction of CO on Cu(111).

Xiao H, Cheng T, Goddard WA 3rd.

J Am Chem Soc. 2017 Jan 11;139(1):130-136. doi: 10.1021/jacs.6b06846. Epub 2016 Dec 21.

PMID:
28001061
49.

Atomic H-Induced Mo2C Hybrid as an Active and Stable Bifunctional Electrocatalyst.

Fan X, Liu Y, Peng Z, Zhang Z, Zhou H, Zhang X, Yakobson BI, Goddard WA 3rd, Guo X, Hauge RH, Tour JM.

ACS Nano. 2017 Jan 24;11(1):384-394. doi: 10.1021/acsnano.6b06089. Epub 2017 Jan 3.

PMID:
27989107
50.

Nucleation of Graphene Layers on Magnetic Oxides: Co3O4(111) and Cr2O3(0001) from Theory and Experiment.

Beatty J, Cheng T, Cao Y, Driver MS, Goddard WA 3rd, Kelber JA.

J Phys Chem Lett. 2017 Jan 5;8(1):188-192. doi: 10.1021/acs.jpclett.6b02325. Epub 2016 Dec 19.

PMID:
27973856

Supplemental Content

Loading ...
Support Center