William A Goddard

William A Goddard

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William A Goddard

Publications by authors named "William A Goddard"

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Design of a One-Dimensional Stacked Spin Peierls System with Room-Temperature Switching from Quantum Mechanical Predictions.

J Phys Chem Lett 2019 Nov 9;10(21):6432-6437. Epub 2019 Oct 9.

State Key Laboratory of Materials-Oriented Chemical Engineering and College of Chemistry and Molecular Engineering , Nanjing Tech University , Nanjing 211816 , People's Republic of China.

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http://dx.doi.org/10.1021/acs.jpclett.9b02219DOI Listing
November 2019

Discovery of Novel Biased Opioid Receptor Ligands through Structure-Based Pharmacophore Virtual Screening and Experiment.

ChemMedChem 2019 Oct 26;14(20):1783-1794. Epub 2019 Sep 26.

Materials and Process Simulation Center (MC-139-74), California Institute of Technology, Pasadena, California, 91125, USA.

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http://dx.doi.org/10.1002/cmdc.201900418DOI Listing
October 2019

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

J Am Chem Soc 2019 Oct 19;141(39):15664-15674. Epub 2019 Sep 19.

Division of Chemistry and Chemical Engineering , California Institute of Technology , 1200 East California Boulevard MC 127-72 , Pasadena , California 91125 , United States.

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http://dx.doi.org/10.1021/jacs.9b07743DOI Listing
October 2019

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

Proc Natl Acad Sci U S A 2019 Oct 10;116(41):20257-20258. Epub 2019 Sep 10.

Materials and Process Simulation Center, California Institute of Technology, Pasadena, CA 91125

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http://dx.doi.org/10.1073/pnas.1913076116DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6789962PMC
October 2019

Anomalies in Supercooled Water at ∼230 K Arise from a 1D Polymer to 2D Network Topological Transformation.

J Phys Chem Lett 2019 Oct 3;10(20):6267-6273. Epub 2019 Oct 3.

Materials and Process Simulation Center (139-74) , California Institute of Technology , Pasadena , California 91125 , United States.

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http://dx.doi.org/10.1021/acs.jpclett.9b02443DOI Listing
October 2019

Accurate non-bonded potentials based on periodic quantum mechanics calculations for use in molecular simulations of materials and systems.

J Chem Phys 2019 Oct;151(15):154111

Materials and Process Simulation Center, California Institute of Technology, Pasadena, California 91125, USA.

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http://dx.doi.org/10.1063/1.5113811DOI Listing
October 2019

Finite-pulse waves for efficient suppression of evolving mesoscale dendrites in rechargeable batteries.

Phys Rev E 2019 Oct;100(4-1):042801

California Institute of Technology, 1200 East California Boulevard, Pasadena, California 91125, USA.

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http://dx.doi.org/10.1103/PhysRevE.100.042801DOI Listing
October 2019

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

Proc Natl Acad Sci U S A 2019 Sep 3;116(37):18193-18201. Epub 2018 Aug 3.

Materials and Process Simulation Center, California Institute of Technology, Pasadena, CA 91125;

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http://dx.doi.org/10.1073/pnas.1800035115DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6744898PMC
September 2019

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

Proc Natl Acad Sci U S A 2019 Sep 6;116(37):18218-18226. Epub 2018 Aug 6.

Landau Institute for Theoretical Physics, Russian Academy of Sciences, Chernogolovka 142432, Russia.

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http://dx.doi.org/10.1073/pnas.1714500115DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6744915PMC
September 2019

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

Proc Natl Acad Sci U S A 2019 Sep 21;116(37):18202-18208. Epub 2018 Sep 21.

Materials and Process Simulation Center, California Institute of Technology, Pasadena, CA, 91125.

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http://www.pnas.org/lookup/doi/10.1073/pnas.1701383115
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http://dx.doi.org/10.1073/pnas.1701383115DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6744889PMC
September 2019

Formation of carbon-nitrogen bonds in carbon monoxide electrolysis.

Nat Chem 2019 Sep 23;11(9):846-851. Epub 2019 Aug 23.

Center for Catalytic Science and Technology, Department of Chemical and Biomolecular Engineering, University of Delaware, Newark, DE, USA.

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http://dx.doi.org/10.1038/s41557-019-0312-zDOI Listing
September 2019

Interfaces and mixing: Nonequilibrium transport across the scales.

Proc Natl Acad Sci U S A 2019 Sep;116(37):18171-18174

Materials and Process Simulation Center, California Institute of Technology, Pasadena, CA 91125.

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http://dx.doi.org/10.1073/pnas.1818855116DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6744842PMC
September 2019

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

J Phys Chem Lett 2019 Aug 31;10(16):4577-4586. Epub 2019 Jul 31.

Battery R & D , LG Chem , Yuseong-Gu , Daejeon 34122 , Republic of Korea.

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http://dx.doi.org/10.1021/acs.jpclett.9b01515DOI Listing
August 2019

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

Phys Chem Chem Phys 2019 Aug 6;21(32):17605-17612. Epub 2019 Aug 6.

Department of Chemistry, National Cheng Kung University, Tainan, Taiwan.

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http://dx.doi.org/10.1039/c9cp03187aDOI Listing
August 2019

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

J Am Chem Soc 2019 Jul 9;141(29):11651-11657. Epub 2019 Jul 9.

Materials and Process Simulation Center (MSC) and Joint Center for Artificial Photosynthesis (JCAP) , California Institute of Technology , Pasadena , California 91125 , United States.

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http://dx.doi.org/10.1021/jacs.9b04956DOI Listing
July 2019

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

Nat Commun 2019 Jul 26;10(1):3340. Epub 2019 Jul 26.

State Key Laboratory of Chemical Engineering, Department of Chemical Engineering, Tsinghua University, 100084, Beijing, China.

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http://dx.doi.org/10.1038/s41467-019-11292-9DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6659690PMC
July 2019

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

J Am Chem Soc 2019 May 18;141(17):6946-6954. Epub 2019 Apr 18.

Joint Center for Artificial Photosynthesis , California Institute of Technology , Pasadena , California 91125 , United States.

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http://pubs.acs.org/doi/10.1021/jacs.8b13672
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http://dx.doi.org/10.1021/jacs.8b13672DOI Listing
May 2019

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

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

Joint Center for Artificial Photosynthesis, California Institute of Technology, Pasadena, CA 91125;

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http://www.pnas.org/lookup/doi/10.1073/pnas.1821709116
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http://dx.doi.org/10.1073/pnas.1821709116DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6475413PMC
April 2019

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

Nat Commun 2019 04 23;10(1):1875. Epub 2019 Apr 23.

Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA.

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http://dx.doi.org/10.1038/s41467-019-09846-yDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6478877PMC
April 2019

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

Adv Mater 2019 Feb 14;31(6):e1805405. Epub 2018 Dec 14.

Department of Materials Science and Engineering, University of California, Los Angeles, Los Angeles, CA, 90095, USA.

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https://onlinelibrary.wiley.com/doi/abs/10.1002/adma.2018054
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http://dx.doi.org/10.1002/adma.201805405DOI Listing
February 2019

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

Biochemistry 2019 02 28;58(6):575-581. Epub 2018 Dec 28.

Department of Chemistry , New York University , New York , New York 10003 , United States.

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http://dx.doi.org/10.1021/acs.biochem.8b01148DOI Listing
February 2019

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

J Am Chem Soc 2019 Feb 6;141(7):3153-3159. Epub 2019 Feb 6.

Department of Chemistry and Biochemistry , Miami University , Oxford , Ohio 45056 , United States.

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http://dx.doi.org/10.1021/jacs.8b12632DOI Listing
February 2019

Liquid water is a dynamic polydisperse branched polymer.

Proc Natl Acad Sci U S A 2019 02 24;116(6):1998-2003. Epub 2019 Jan 24.

Materials and Process Simulation Center, California Institute of Technology, Pasadena, CA 91125

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http://dx.doi.org/10.1073/pnas.1817383116DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6369747PMC
February 2019

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

J Am Chem Soc 2019 Jan 10;141(3):1290-1303. Epub 2019 Jan 10.

Department of Chemistry , Northwestern University , 2145 Sheridan Road , Evanston , Illinois 60208 , United States.

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http://dx.doi.org/10.1021/jacs.8b11201DOI Listing
January 2019

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

J Am Chem Soc 2018 Dec 21;140(48):16773-16782. Epub 2018 Nov 21.

Materials and Process Simulation Center and Joint Center for Artificial Photosynthesis , California Institute of Technology , Pasadena , California 91125 , United States.

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http://dx.doi.org/10.1021/jacs.8b10016DOI Listing
December 2018

Polarizable Charge Equilibration Model for Transition-Metal Elements.

J Phys Chem A 2018 Dec 19;122(48):9350-9358. Epub 2018 Nov 19.

Materials and Process Simulation Center , California Institute of Technology , Pasadena , California 91125 , United States.

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http://dx.doi.org/10.1021/acs.jpca.8b07290DOI Listing
December 2018

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

J Am Chem Soc 2018 12 10;140(50):17702-17710. Epub 2018 Dec 10.

Materials and Process Simulation Center (MSC) , California Institute of Technology , Pasadena , California 91125 , United States.

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http://dx.doi.org/10.1021/jacs.8b10499DOI Listing
December 2018

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

J Am Chem Soc 2018 12 29;140(49):17007-17018. Epub 2018 Nov 29.

Department of Chemistry , University of Virginia , Charlottesville , Virginia 22904 , United States.

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http://dx.doi.org/10.1021/jacs.8b07728DOI Listing
December 2018

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

Phys Chem Chem Phys 2018 Nov 4;20(41):26098-26104. Epub 2018 Oct 4.

John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, MA 02138, USA.

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http://xlink.rsc.org/?DOI=C8CP05440A
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http://dx.doi.org/10.1039/c8cp05440aDOI Listing
November 2018

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

J Chem Phys 2018 Nov;149(17):174502

Materials and Process Simulation Center, California Institute of Technology, Pasadena, California 91125, USA.

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http://aip.scitation.org/doi/10.1063/1.5042658
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http://dx.doi.org/10.1063/1.5042658DOI Listing
November 2018

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

J Am Chem Soc 2018 10 15;140(42):13827-13834. Epub 2018 Oct 15.

Department of Chemistry , Northwestern University , 2145 Sheridan Road , Evanston , Illinois 60208 , United States.

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http://pubs.acs.org/doi/10.1021/jacs.8b08519
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http://dx.doi.org/10.1021/jacs.8b08519DOI Listing
October 2018

Selective Extraction of C by a Tetragonal Prismatic Porphyrin Cage.

J Am Chem Soc 2018 10 15;140(42):13835-13842. Epub 2018 Oct 15.

Department of Chemistry , Northwestern University , 2145 Sheridan Road , Evanston , Illinois 60208 , United States.

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http://dx.doi.org/10.1021/jacs.8b08555DOI Listing
October 2018

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

Phys Rev Lett 2018 Oct;121(14):145504

Department of Chemical and Materials Engineering, University of Nevada, Reno, Nevada 89557, USA.

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http://dx.doi.org/10.1103/PhysRevLett.121.145504DOI Listing
October 2018

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

J Am Chem Soc 2018 08 17;140(30):9387-9391. Epub 2018 Jul 17.

Materials and Process Simulation Center (MC139-74) , California Institute of Technology , Pasadena , California 91125 , United States.

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http://dx.doi.org/10.1021/jacs.8b05322DOI Listing
August 2018

Electrochemical CO Reduction Builds Solvent Water into Oxygenate Products.

J Am Chem Soc 2018 08 20;140(30):9337-9340. Epub 2018 Jul 20.

Joint Center for Artificial Photosynthesis and Materials Sciences Division , Lawrence Berkeley National Laboratory , Berkeley , California 94720 , United States.

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http://pubs.acs.org/doi/10.1021/jacs.8b03986
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http://dx.doi.org/10.1021/jacs.8b03986DOI Listing
August 2018

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

Cell 2018 07;174(3):672-687.e27

Departments of Molecular and Cellular Physiology and Structural Biology, Stanford University School of Medicine, Stanford, CA 94305, USA; Howard Hughes Medical Institute, Stanford University School of Medicine, Stanford, CA 94305, USA. Electronic address:

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http://dx.doi.org/10.1016/j.cell.2018.06.017DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6140336PMC
July 2018

In Silico Discovery of New Dopants for Fe-Doped Ni Oxyhydroxide (NiFe OOH) Catalysts for Oxygen Evolution Reaction.

J Am Chem Soc 2018 06 21;140(22):6745-6748. Epub 2018 May 21.

Materials and Process Simulation Center (MSC) and Joint Center for Artificial Photosynthesis (JCAP) , California Institute of Technology , Pasadena , California 91125 , United States.

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http://dx.doi.org/10.1021/jacs.8b02225DOI Listing
June 2018

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

Proc Natl Acad Sci U S A 2018 06 21;115(23):5872-5877. Epub 2018 May 21.

Materials and Process Simulation Center, California Institute of Technology, Pasadena, CA 91125;

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http://dx.doi.org/10.1073/pnas.1722034115DOI Listing
June 2018

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

J Phys Chem Lett 2018 Jun 23;9(11):3057-3061. Epub 2018 May 23.

Materials and Process Simulation Center (MSC) and Joint Center for Artificial Photosynthesis (JCAP) , California Institute of Technology , Pasadena , California 91125 , United States.

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http://dx.doi.org/10.1021/acs.jpclett.8b00959DOI Listing
June 2018

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

J Am Chem Soc 2018 06 29;140(25):7787-7790. Epub 2018 May 29.

Joint Center for Artificial Photosynthesis (JCAP) , California Institute of Technology , Pasadena , California 91125 , United States.

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http://dx.doi.org/10.1021/jacs.8b04006DOI Listing
June 2018

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

Nat Commun 2018 06 29;9(1):2551. Epub 2018 Jun 29.

Department of Physics and TcSUH, University of Houston, Houston, TX, 77204, USA.

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http://dx.doi.org/10.1038/s41467-018-04746-zDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6026163PMC
June 2018

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

Methods Cell Biol 2017 11;142:173-186. Epub 2017 Sep 11.

California State University, Northridge, CA, United States. Electronic address:

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http://dx.doi.org/10.1016/bs.mcb.2017.07.009DOI Listing
May 2018

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

Eur J Med Chem 2018 May 9;151:462-481. Epub 2018 Mar 9.

School of Life Sciences, Gwangju Institute of Science and Technology (GIST), Gwangju, 61005, Republic of Korea; Department of BioMedical Science and Engineering (BMSE), Gwangju Institute of Science and Technology (GIST), Gwangju 61005, Republic of Korea. Electronic address:

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http://dx.doi.org/10.1016/j.ejmech.2018.03.023DOI Listing
May 2018

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

J Am Chem Soc 2018 05 11;140(20):6288-6297. Epub 2018 May 11.

Materials and Process Simulation Center (MSC) , California Institute of Technology , Pasadena , California 91125 , United States.

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http://dx.doi.org/10.1021/jacs.7b13409DOI Listing
May 2018

Asymmetric twins in boron rich boron carbide.

Phys Chem Chem Phys 2018 May;20(19):13340-13347

Department of Chemical and Materials Engineering, University of Nevada, Reno, Reno, Nevada 89577, USA. and Nevada Institute for Sustainability, University of Nevada, Reno, Reno, Nevada 89557, USA.

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http://dx.doi.org/10.1039/c8cp01429aDOI Listing
May 2018

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

Adv Sci (Weinh) 2018 Apr 15;5(4):1700659. Epub 2018 Jan 15.

Materials Center for Energy and Photoelectrochemical Conversion School of Material Science and Engineering University of Jinan Jinan 250022 China.

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http://dx.doi.org/10.1002/advs.201700659DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5908357PMC
April 2018

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

J Chem Theory Comput 2018 Mar 20;14(3):1624-1642. Epub 2018 Feb 20.

Materials and Process Simulation Center (139-74) , California Institute of Technology , 1200 E. California Blvd. , Pasadena , California 91125 , United States.

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http://dx.doi.org/10.1021/acs.jctc.7b00842DOI Listing
March 2018

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

ACS Appl Mater Interfaces 2018 Feb 27;10(5):5072-5080. Epub 2018 Jan 27.

Department of Chemical and Materials Engineering, University of Nevada, Reno , Reno, Nevada 89577, United States.

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http://dx.doi.org/10.1021/acsami.7b16782DOI Listing
February 2018

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

J Am Chem Soc 2018 02 23;140(6):1994-1997. Epub 2018 Jan 23.

Materials and Process Simulation Center (MSC) and Joint Center for Artificial Photosynthesis (JCAP), California Institute of Technology , Pasadena, California 91125, United States.

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http://dx.doi.org/10.1021/jacs.7b12028DOI Listing
February 2018

Grain Boundaries Softening Thermoelectric Oxide BiCuSeO.

ACS Appl Mater Interfaces 2018 Feb 9;10(7):6772-6777. Epub 2018 Feb 9.

Department of Materials Science and Engineering, Northwestern University , Evanston, Illinois 60208, United States.

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http://dx.doi.org/10.1021/acsami.7b19501DOI Listing
February 2018

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.

J Phys Chem A 2018 01 8;122(2):639-645. Epub 2018 Jan 8.

Materials and Process Simulation Center, California Institute of Technology , Pasadena, California 91125, United States.

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http://pubs.acs.org/doi/10.1021/acs.jpca.7b06612
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http://dx.doi.org/10.1021/acs.jpca.7b06612DOI Listing
January 2018

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

J Am Chem Soc 2018 01 2;140(2):550-553. Epub 2018 Jan 2.

Materials and Process Simulation Center and The Resnick Sustainability Institute, California Institute of Technology , Pasadena, California 91125, United States.

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http://dx.doi.org/10.1021/jacs.7b09964DOI Listing
January 2018

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

Proc Natl Acad Sci U S A 2017 12 11;114(52):13697-13702. Epub 2017 Dec 11.

Materials and Process Simulation Center, California Institute of Technology, Pasadena, CA 91125;

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http://dx.doi.org/10.1073/pnas.1715093115DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5748211PMC
December 2017

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

J Am Chem Soc 2017 11 11;139(44):15608-15611. Epub 2017 Oct 11.

MIIT Key Laboratory of Critical Materials Technology for New Energy Conversion and Storage, School of Chemistry and Chemical Engineering, Harbin Institute of Technology , Harbin 150001, China.

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http://dx.doi.org/10.1021/jacs.7b09251DOI Listing
November 2017

Micro- and Macromechanical Properties of Thermoelectric Lead Chalcogenides.

ACS Appl Mater Interfaces 2017 Nov 13;9(46):40488-40496. Epub 2017 Nov 13.

Department of Materials Science and Engineering, Northwestern University , Evanston, Illinois 60208, United States.

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http://dx.doi.org/10.1021/acsami.7b15651DOI Listing
November 2017

Mechanical-Bond-Protected, Air-Stable Radicals.

J Am Chem Soc 2017 09 1;139(36):12704-12709. Epub 2017 Sep 1.

Materials and Process Simulation Center, California Institute of Technology , Pasadena, California 91125, United States.

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http://dx.doi.org/10.1021/jacs.7b06857DOI Listing
September 2017

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

Inorg Chem 2017 Sep 1;56(18):11375-11386. Epub 2017 Sep 1.

Materials Research Center, California Institute of Technology , Pasadena, California 91125, United States.

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http://pubs.acs.org/doi/10.1021/acs.inorgchem.7b01698
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http://dx.doi.org/10.1021/acs.inorgchem.7b01698DOI Listing
September 2017

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

Dalton Trans 2017 Sep;46(37):12507-12515

Materials and Process Simulation Center (139-74), California Institute of Technology, Pasadena, California 91125, USA.

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http://dx.doi.org/10.1039/c7dt02300fDOI Listing
September 2017

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

J Am Chem Soc 2017 08 18;139(34):11642-11645. Epub 2017 Aug 18.

Materials and Process Simulation Center (MSC) and Joint Center for Artificial Photosynthesis (JCAP), California Institute of Technology , Pasadena, California 91125, United States.

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http://dx.doi.org/10.1021/jacs.7b03300DOI Listing
August 2017

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

Phys Rev Lett 2017 Aug 25;119(8):085501. Epub 2017 Aug 25.

Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, USA.

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http://dx.doi.org/10.1103/PhysRevLett.119.085501DOI Listing
August 2017

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

J Phys Chem Lett 2017 Jul 7;8(14):3317-3320. Epub 2017 Jul 7.

Materials and Process Simulation Center (MSC) and Joint Center for Artificial Photosynthesis (JCAP), California Institute of Technology , Pasadena, California 91125, United States.

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http://dx.doi.org/10.1021/acs.jpclett.7b01335DOI Listing
July 2017

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

Proc Natl Acad Sci U S A 2017 06 12;114(26):6685-6688. Epub 2017 Jun 12.

Materials and Process Simulation Center and Joint Center for Artificial Photosynthesis, California Institute of Technology, Pasadena, CA 91125.

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http://dx.doi.org/10.1073/pnas.1702405114DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5495255PMC
June 2017

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

Proc Natl Acad Sci U S A 2017 06 12;114(26):6706-6711. Epub 2017 Jun 12.

Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, CA 94720;

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http://dx.doi.org/10.1073/pnas.1701405114DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5495248PMC
June 2017

Size-Matched Radical Multivalency.

J Am Chem Soc 2017 03 8;139(11):3986-3998. Epub 2017 Mar 8.

Department of Chemistry, Northwestern University , 2145 Sheridan Road, Evanston, Illinois 60208, United States.

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http://dx.doi.org/10.1021/jacs.6b09892DOI Listing
March 2017

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

J Am Chem Soc 2017 03 10;139(11):4107-4116. Epub 2017 Mar 10.

Department of Chemistry, Faculty of Science, King Abdulaziz University , Jeddah 22254, Saudi Arabia.

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http://dx.doi.org/10.1021/jacs.6b13223DOI Listing
March 2017

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

Proc Natl Acad Sci U S A 2017 03 22;114(10):2568-2573. Epub 2017 Feb 22.

Cargill Global Food Research, Wayzata, MN 55391.

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http://dx.doi.org/10.1073/pnas.1700001114DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5347580PMC
March 2017

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

J Chem Phys 2017 Mar;146(11):114104

Laboratory of Atomic and Solid State Physics, Cornell University, Ithaca, New York 14853, USA.

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http://dx.doi.org/10.1063/1.4978411DOI Listing
March 2017

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

J Chem Phys 2017 Mar;146(12):124117

Materials and Process Simulation Center, California Institute of Technology, Pasadena, California 91125, USA.

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http://dx.doi.org/10.1063/1.4978891DOI Listing
March 2017

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

Proc Natl Acad Sci U S A 2017 02 6;114(8):1795-1800. Epub 2017 Feb 6.

Joint Center for Artificial Photosynthesis, California Institute of Technology, Pasadena, CA 91125;

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http://dx.doi.org/10.1073/pnas.1612106114DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5338443PMC
February 2017

An et al. Reply.

Phys Rev Lett 2017 02 22;118(8):089602. Epub 2017 Feb 22.

Materials and Process Simulation Center, California Institute of Technology, Pasadena, California 91125, USA.

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https://link.aps.org/doi/10.1103/PhysRevLett.118.089602
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http://dx.doi.org/10.1103/PhysRevLett.118.089602DOI Listing
February 2017

Experimental and Ab Initio Ultrafast Carrier Dynamics in Plasmonic Nanoparticles.

Phys Rev Lett 2017 Feb 21;118(8):087401. Epub 2017 Feb 21.

Thomas J. Watson Laboratories of Applied Physics, California Institute of Technology, 1200 East California Boulevard, Pasadena, California 91125, USA.

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https://link.aps.org/doi/10.1103/PhysRevLett.118.087401
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http://dx.doi.org/10.1103/PhysRevLett.118.087401DOI Listing
February 2017

The Reaction Mechanism with Free Energy Barriers at Constant Potentials for the Oxygen Evolution Reaction at the IrO(2) (110) Surface.

J Am Chem Soc 2017 01 28;139(1):149-155. Epub 2016 Dec 28.

Joint Center for Artificial Photosynthesis and ‡Materials and Process Simulation Center, California Institute of Technology , Pasadena, California 91125, United States.

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http://pubs.acs.org/doi/10.1021/jacs.6b07557
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http://dx.doi.org/10.1021/jacs.6b07557DOI Listing
January 2017

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

J Phys Chem Lett 2017 Jan 19;8(1):188-192. Epub 2016 Dec 19.

Department of Chemistry, University of North Texas , 1155 Union Circle, #305070, Denton, Texas 76203-5017, United States.

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http://dx.doi.org/10.1021/acs.jpclett.6b02325DOI Listing
January 2017

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

ACS Nano 2017 01 3;11(1):384-394. Epub 2017 Jan 3.

Institute of Crystalline Materials, Shanxi University , Taiyuan, Shanxi 030006, China.

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http://dx.doi.org/10.1021/acsnano.6b06089DOI Listing
January 2017

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

J Am Chem Soc 2017 01 21;139(1):130-136. Epub 2016 Dec 21.

Materials and Process Simulation Center (MSC) and Joint Center for Artificial Photosynthesis (JCAP), California Institute of Technology , Pasadena, California 91125, United States.

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http://dx.doi.org/10.1021/jacs.6b06846DOI Listing
January 2017

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

Phys Chem Chem Phys 2017 Jan;19(4):2666-2673

South Ural State University Lenina, 76, Chelyabinsk, Chelyabinsk Oblast, Russia.

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http://dx.doi.org/10.1039/c6cp08055cDOI Listing
January 2017

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

Science 2016 12 17;354(6318):1414-1419. Epub 2016 Nov 17.

Department of Chemistry and Biochemistry, University of California, Los Angeles, CA 90095, USA.

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http://dx.doi.org/10.1126/science.aaf9050DOI Listing
December 2016

Schottky-Barrier-Free Contacts with Two-Dimensional Semiconductors by Surface-Engineered MXenes.

J Am Chem Soc 2016 12 1;138(49):15853-15856. Epub 2016 Dec 1.

Materials and Process Simulation Center, ‡The Resnick Sustainability Institute, California Institute of Technology , Pasadena, California 91125, United States.

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http://dx.doi.org/10.1021/jacs.6b10834DOI Listing
December 2016

Superstrength through Nanotwinning.

Nano Lett 2016 12 14;16(12):7573-7579. Epub 2016 Nov 14.

Department of Materials Science and Engineering, Rutgers, The State University of New Jersey , Piscataway, New Jersey 08854, United States.

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http://dx.doi.org/10.1021/acs.nanolett.6b03414DOI Listing
December 2016

Structure and Failure Mechanism of the Thermoelectric CoSb/TiCoSb Interface.

ACS Appl Mater Interfaces 2016 Nov 9;8(46):31968-31977. Epub 2016 Nov 9.

Department of Materials Science and Engineering, Northwestern University , Evanston, Illinois 60208, United States.

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http://dx.doi.org/10.1021/acsami.6b07320DOI Listing
November 2016

Reaction Mechanisms for the Electrochemical Reduction of CO to CO and Formate on the Cu(100) Surface at 298 K from Quantum Mechanics Free Energy Calculations with Explicit Water.

J Am Chem Soc 2016 Oct 17;138(42):13802-13805. Epub 2016 Oct 17.

Joint Center for Artificial Photosynthesis (JCAP) and Materials and Process Simulation Center (MSC) (MC139-74), California Institute of Technology , Pasadena, California 91125, United States.

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http://dx.doi.org/10.1021/jacs.6b08534DOI Listing
October 2016

Breaking the icosahedra in boron carbide.

Proc Natl Acad Sci U S A 2016 10 6;113(43):12012-12016. Epub 2016 Oct 6.

Department of Mechanical Engineering, Johns Hopkins University, Baltimore, MD 21218; Department of Materials Science and Engineering, Johns Hopkins University, Baltimore, MD 21218

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http://dx.doi.org/10.1073/pnas.1607980113DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5087016PMC
October 2016

Dramatic changes in DNA conductance with stretching: structural polymorphism at a critical extension.

Nanoscale 2016 Sep 22;8(35):16044-52. Epub 2016 Aug 22.

Center for Condensed Matter Theory, Department of Physics, Indian Institute of Science, Bangalore 560012, India.

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http://dx.doi.org/10.1039/c6nr03418gDOI Listing
September 2016

Sliding-Ring Catenanes.

J Am Chem Soc 2016 08 4;138(32):10214-25. Epub 2016 Aug 4.

Department of Chemistry, Northwestern University , 2145 Sheridan Road, Evanston, Illinois 60208, United States.

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http://dx.doi.org/10.1021/jacs.6b04982DOI Listing
August 2016

New Ground-State Crystal Structure of Elemental Boron.

Phys Rev Lett 2016 Aug 15;117(8):085501. Epub 2016 Aug 15.

Materials and Process Simulation Center, California Institute of Technology, Pasadena, California 91125, USA.

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http://dx.doi.org/10.1103/PhysRevLett.117.085501DOI Listing
August 2016

Nanotwinned Boron Suboxide (B6O): New Ground State of B6O.

Nano Lett 2016 07 8;16(7):4236-42. Epub 2016 Jun 8.

Materials and Process Simulation Center, California Institute of Technology , Pasadena, California 91125, United States.

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http://dx.doi.org/10.1021/acs.nanolett.6b01204DOI Listing
July 2016

Influence of Constitution and Charge on Radical Pairing Interactions in Tris-radical Tricationic Complexes.

J Am Chem Soc 2016 07 22;138(26):8288-300. Epub 2016 Jun 22.

Department of Chemistry, Northwestern University , 2145 Sheridan Road, Evanston, Illinois 60208, United States.

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http://dx.doi.org/10.1021/jacs.6b04343DOI Listing
July 2016

How the toughness in metallic glasses depends on topological and chemical heterogeneity.

Proc Natl Acad Sci U S A 2016 06 15;113(26):7053-8. Epub 2016 Jun 15.

Materials and Process Simulation Center, California Institute of Technology, Pasadena, CA 91125;

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http://dx.doi.org/10.1073/pnas.1607506113DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4932989PMC
June 2016

Conformational and Thermodynamic Landscape of GPCR Activation from Theory and Computation.

Biophys J 2016 Jun;110(12):2618-2629

Materials and Process Simulation Center, California Institute of Technology, Pasadena, California; Department of Biomedical Sciences and Department of Medicine, Cedars-Sinai Medical Center, Los Angeles, California. Electronic address:

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http://dx.doi.org/10.1016/j.bpj.2016.04.028DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4919603PMC
June 2016