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Items: 1 to 50 of 547

1.

Reply to Head-Gordon and Paesani: Liquid water, a branched polymer with ∼100-fs short-lived heterogeneous hydrogen bonds.

Naserifar S, Goddard WA 3rd.

Proc Natl Acad Sci U S A. 2019 Sep 10. pii: 201913076. doi: 10.1073/pnas.1913076116. [Epub ahead of print] No abstract available.

PMID:
31506354
2.

Ligand-Modified Boron-Doped Diamond Surface: DFT Insights into the Electronic Properties of Biofunctionalization.

Dec B, Sobaszek M, Jaramillo-Botero A, Goddard WA 3rd, Bogdanowicz R.

Materials (Basel). 2019 Sep 9;12(18). pii: E2910. doi: 10.3390/ma12182910.

3.

Interfaces and mixing: Nonequilibrium transport across the scales.

Abarzhi SI, Goddard WA 3rd.

Proc Natl Acad Sci U S A. 2019 Sep 10;116(37):18171-18174. doi: 10.1073/pnas.1818855116. No abstract available.

PMID:
31501342
4.

CO Coupling Chemistry of a Terminal Mo Carbide: Sequential Addition of Proton, Hydride, and CO Releases Ethenone.

Buss JA, Bailey GA, Oppenheim J, VanderVelde DG, Goddard WA 3rd, Agapie T.

J Am Chem Soc. 2019 Sep 19. doi: 10.1021/jacs.9b07743. [Epub ahead of print]

PMID:
31480833
5.

Formation of carbon-nitrogen bonds in carbon monoxide electrolysis.

Jouny M, Lv JJ, Cheng T, Ko BH, Zhu JJ, Goddard WA 3rd, Jiao F.

Nat Chem. 2019 Sep;11(9):846-851. doi: 10.1038/s41557-019-0312-z. Epub 2019 Aug 23.

PMID:
31444485
6.

Mechanism and kinetics for both thermal and electrochemical reduction of N2 catalysed by Ru(0001) based on quantum mechanics.

Chen LY, Kuo TC, Hong ZS, Cheng MJ, Goddard WA.

Phys Chem Chem Phys. 2019 Aug 28;21(32):17605-17612. doi: 10.1039/c9cp03187a. Epub 2019 Aug 6.

PMID:
31384855
7.

Computational and experimental demonstrations of one-pot tandem catalysis for electrochemical carbon dioxide reduction to methane.

Zhang H, Chang X, Chen JG, Goddard WA 3rd, Xu B, Cheng MJ, Lu Q.

Nat Commun. 2019 Jul 26;10(1):3340. doi: 10.1038/s41467-019-11292-9.

8.

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
9.

Identifying Active Sites for CO2 Reduction on Dealloyed Gold Surfaces by Combining Machine Learning with Multiscale Simulations.

Chen Y, Huang Y, Cheng T, Goddard WA 3rd.

J Am Chem Soc. 2019 Jul 24;141(29):11651-11657. doi: 10.1021/jacs.9b04956. Epub 2019 Jul 9.

PMID:
31287676
10.

Dramatic differences in carbon dioxide adsorption and initial steps of reduction between silver and copper.

Ye Y, Yang H, Qian J, Su H, Lee KJ, Cheng T, Xiao H, Yano J, Goddard WA 3rd, Crumlin EJ.

Nat Commun. 2019 Apr 23;10(1):1875. doi: 10.1038/s41467-019-09846-y.

11.

The chemical reactions in electrosprays of water do not always correspond to those at the pristine air-water interface.

Gallo A Jr, Farinha ASF, Dinis M, Emwas AH, Santana A, Nielsen RJ, Goddard WA 3rd, Mishra H.

Chem Sci. 2018 Dec 21;10(9):2566-2577. doi: 10.1039/c8sc05538f. eCollection 2019 Mar 7.

12.

Initial Steps in Forming the Electrode-Electrolyte Interface: H2O Adsorption and Complex Formation on the Ag(111) Surface from Combining Quantum Mechanics Calculations and Ambient Pressure X-ray Photoelectron Spectroscopy.

Qian J, Ye Y, Yang H, Yano J, Crumlin EJ, Goddard WA 3rd.

J Am Chem Soc. 2019 May 1;141(17):6946-6954. doi: 10.1021/jacs.8b13672. Epub 2019 Apr 18.

PMID:
30945541
13.

Reaction intermediates during operando electrocatalysis identified from full solvent quantum mechanics molecular dynamics.

Cheng T, Fortunelli A, Goddard WA 3rd.

Proc Natl Acad Sci U S A. 2019 Apr 16;116(16):7718-7722. doi: 10.1073/pnas.1821709116. Epub 2019 Mar 13.

14.

Effects of Lewis Acidic Metal Ions (M) on Oxygen-Atom Transfer Reactivity of Heterometallic Mn3MO4 Cubane and Fe3MO(OH) and Mn3MO(OH) Clusters.

Lionetti D, Suseno S, Tsui EY, Lu L, Stich TA, Carsch KM, Nielsen RJ, Goddard WA 3rd, Britt RD, Agapie T.

Inorg Chem. 2019 Feb 18;58(4):2336-2345. doi: 10.1021/acs.inorgchem.8b02701. Epub 2019 Feb 7.

15.

Liquid water is a dynamic polydisperse branched polymer.

Naserifar S, Goddard WA 3rd.

Proc Natl Acad Sci U S A. 2019 Feb 5;116(6):1998-2003. doi: 10.1073/pnas.1817383116. Epub 2019 Jan 24.

16.

Csp3-Csp3 Bond-Forming Reductive Elimination from Well-Defined Copper(III) Complexes.

Paeth M, Tyndall SB, Chen LY, Hong JC, Carson WP, Liu X, Sun X, Liu J, Yang K, Hale EM, Tierney DL, Liu B, Cao Z, Cheng MJ, Goddard WA 3rd, Liu W.

J Am Chem Soc. 2019 Feb 20;141(7):3153-3159. doi: 10.1021/jacs.8b12632. Epub 2019 Feb 6.

PMID:
30678456
17.

The PX Motif of DNA Binds Specifically to Escherichia coli DNA Polymerase I.

Gao X, Gethers M, Han SP, Goddard WA 3rd, Sha R, Cunningham RP, Seeman NC.

Biochemistry. 2019 Feb 12;58(6):575-581. doi: 10.1021/acs.biochem.8b01148. Epub 2018 Dec 28.

PMID:
30557012
18.

A Highly Active Star Decahedron Cu Nanocatalyst for Hydrocarbon Production at Low Overpotentials.

Choi C, Cheng T, Flores Espinosa M, Fei H, Duan X, Goddard WA 3rd, Huang Y.

Adv Mater. 2019 Feb;31(6):e1805405. doi: 10.1002/adma.201805405. Epub 2018 Dec 14.

PMID:
30549121
19.

Discrete Dimers of Redox-Active and Fluorescent Perylene Diimide-Based Rigid Isosceles Triangles in the Solid State.

Mohan Nalluri SK, Zhou J, Cheng T, Liu Z, Nguyen MT, Chen T, Patel HA, Krzyaniak MD, Goddard WA 3rd, Wasielewski MR, Stoddart JF.

J Am Chem Soc. 2019 Jan 23;141(3):1290-1303. doi: 10.1021/jacs.8b11201. Epub 2019 Jan 10.

PMID:
30537816
20.

Molecular Russian dolls.

Cai K, Lipke MC, Liu Z, Nelson J, Cheng T, Shi Y, Cheng C, Shen D, Han JM, Vemuri S, Feng Y, Stern CL, Goddard WA 3rd, Wasielewski MR, Stoddart JF.

Nat Commun. 2018 Dec 10;9(1):5275. doi: 10.1038/s41467-018-07673-1.

21.

Catalytic Synthesis of Superlinear Alkenyl Arenes Using a Rh(I) Catalyst Supported by a "Capping Arene" Ligand: Access to Aerobic Catalysis.

Chen J, Nielsen RJ, Goddard WA 3rd, McKeown BA, Dickie DA, Gunnoe TB.

J Am Chem Soc. 2018 Dec 12;140(49):17007-17018. doi: 10.1021/jacs.8b07728. Epub 2018 Nov 29.

PMID:
30495938
22.

QM-Mechanism-Based Hierarchical High-Throughput in Silico Screening Catalyst Design for Ammonia Synthesis.

An Q, Shen Y, Fortunelli A, Goddard WA 3rd.

J Am Chem Soc. 2018 Dec 19;140(50):17702-17710. doi: 10.1021/jacs.8b10499. Epub 2018 Dec 10.

PMID:
30479122
23.

Polarizable Charge Equilibration Model for Transition-Metal Elements.

Kwon S, Naserifar S, Lee HM, Goddard WA 3rd.

J Phys Chem A. 2018 Dec 6;122(48):9350-9358. doi: 10.1021/acs.jpca.8b07290. Epub 2018 Nov 19.

PMID:
30412403
24.

The quantum mechanics-based polarizable force field for water simulations.

Naserifar S, Goddard WA 3rd.

J Chem Phys. 2018 Nov 7;149(17):174502. doi: 10.1063/1.5042658.

PMID:
30409008
25.

Reaction Mechanism for the Hydrogen Evolution Reaction on the Basal Plane Sulfur Vacancy Site of MoS2 Using Grand Canonical Potential Kinetics.

Huang Y, Nielsen RJ, Goddard WA 3rd.

J Am Chem Soc. 2018 Dec 5;140(48):16773-16782. doi: 10.1021/jacs.8b10016. Epub 2018 Nov 21.

PMID:
30406657
26.

Grain Boundary Sliding and Amorphization are Responsible for the Reverse Hall-Petch Relation in Superhard Nanocrystalline Boron Carbide.

Guo D, Song S, Luo R, Goddard WA, Chen M, Reddy KM, An Q.

Phys Rev Lett. 2018 Oct 5;121(14):145504. doi: 10.1103/PhysRevLett.121.145504.

PMID:
30339450
27.

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
28.

Selective Extraction of C70 by a Tetragonal Prismatic Porphyrin Cage.

Shi Y, Cai K, Xiao H, Liu Z, Zhou J, Shen D, Qiu Y, Guo QH, Stern C, Wasielewski MR, Diederich F, Goddard WA 3rd, Stoddart JF.

J Am Chem Soc. 2018 Oct 24;140(42):13835-13842. doi: 10.1021/jacs.8b08555. Epub 2018 Oct 15.

PMID:
30265801
29.

Neighboring Component Effect in a Tri-stable [2]Rotaxane.

Wang Y, Cheng T, Sun J, Liu Z, Frasconi M, Goddard WA 3rd, Stoddart JF.

J Am Chem Soc. 2018 Oct 24;140(42):13827-13834. doi: 10.1021/jacs.8b08519. Epub 2018 Oct 15.

PMID:
30253106
30.

First-principles-based reaction kinetics from reactive molecular dynamics simulations: Application to hydrogen peroxide decomposition.

Ilyin DV, Goddard WA 3rd, Oppenheim JJ, Cheng T.

Proc Natl Acad Sci U S A. 2019 Sep 10;116(37):18202-18208. doi: 10.1073/pnas.1701383115. Epub 2018 Sep 21.

PMID:
30242137
31.

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. 2019 Sep 10;116(37):18218-18226. doi: 10.1073/pnas.1714500115. Epub 2018 Aug 6.

PMID:
30082395
32.

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. 2019 Sep 10;116(37):18193-18201. doi: 10.1073/pnas.1800035115. Epub 2018 Aug 3.

PMID:
30076227
33.

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.

34.

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.

35.

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.

36.

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
37.

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
38.

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
39.

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.

40.

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
41.

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.

42.

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.

43.

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
44.

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
45.

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
46.

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
47.

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
48.

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
49.

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
50.

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

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