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Journal Cover Stories

Here are papers authored by NERSC users that were featured on the cover of the scientific journal in which they were published.  You can sort according to any of the headings below.

Darmon Chem Science 2015 cover page

Increasing the rate of hydrogen oxidation without increasing the overpotential: a bio-inspired iron molecular electrocatalyst with an outer coordination sphere proton relay

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Oxidation of hydrogen (H2) to protons and electrons for energy production in fuel cells is currently catalyzed by platinum, but its low abundance and high cost present drawbacks to widespread adoption. Precisely controlled proton removal from the active site is critical in hydrogenase enzymes in nature that catalyze H2 oxidation using earth-abundant metals (iron and nickel). Here we report a synthetic iron complex that serves as a precatalyst for the oxidation of H2. The inclusion of a properly tuned outer coordination sphere proton relay results in a cooperative effect between the primary, secondary and outer coordination spheres for moving protons, increasing the rate of H2 oxidation without increasing the overpotential when compared with the analogous complex featuring a single pendant base. This finding emphasizes the key role of pendant amines in mimicking the functionality of the proton pathway in the hydrogenase enzymes.

Dalt Trans2014 cover page

Mechanistic insights into hydride transfer for catalytic hydrogenation of CO 2 with cobalt complexes

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This project is focused on developing catalyst for CO2 hydrogenation in order to reduce the concentration of CO2 gas in the atmosphere as well as to use its hydrogenated product such as formic acid or methanol as C-Neutral energy source. In this work, our group developed a first row transition metal catalyst for hydrogenation of CO2 to formate.

apl 108 14 cover

Gallium vacancy complexes as a cause of Shockley-Read-Hall recombination in IIInitride light emitters

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Using state-of-the-art theoretical methods and NERSC resources, researchers in the Materials Department at the University of California Santa Barbara have identified a class of point defects that act as sites for nonradiative recombination and can explain the observed reduction in efficiency of nitride-based light emitting diodes (LEDs). These devices are increasingly widely used, not just for blue and green light emission, but in combination with phosphors also as white light emitters for general lighting applications.

Journ Mat Chem A Hwang

Enhancement of oxygen reduction reaction activities by Pt nanoclusters decorated on ordered mesoporous porphyrinic carbons

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pccp galli cover

Planarity and multiple components promote organic photovoltaic efficiency by improving electronic transport

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MMS GRL Cover Published cassak

The effects of turbulence on three-dimensional magnetic reconnection at the magnetopause

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A New Mechanism for Gravitational-Wave Emission in Core-Collapse Supernovae

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Phys. Rev. Lett. » Volume 96 » Issue 20


SSC: A tool for constructing libraries for systematic screening of conformers

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DOI: 10.1002/jcc.21774


Methanol Synthesis from H2 and CO2 on a Mo6S8 Cluster: A Density Functional Study

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J. Phys. Chem. A, 2010, 114 (11), pp 3888–3895


Methane Activation and Catalytic Ethylene Formation on Free Au2

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Angew. Chem. Int. Ed. 2010, 49, 980 –983


Effects of co-solvents on peptide hydration water structure and dynamics

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2010, Vol. 12 (2), pp. 393-405


State-to-state quantum dynamics of the O(3P)+OH(2Π)→H(2S)+O2(3Σg) reaction

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J. Chem. Phys. 133, 054302 (2010);


Current Status of the AMOEBA Polarizable Force Field

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Comparative Investigation of Benzene Steam Reforming over Spinel Supported Rh and Ir Catalysts

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First Principles Simulation of the Bonding, Vibrational, and Electronic Properties of the Hydration Shells of the High-Spin Fe3+ Ion in Aqueous Solutions

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2010, Vol. 114 (5), pp. 2189–2200


Minimizing the Formation of Coke and Methane on Co Nanoparticles in Steam Reforming of Biomass-Derived Oxygenates

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Computational Investigation of the First Solvation Shell Structure of Interfacial and Bulk Aqueous Chloride and Iodide Ions

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2009, Vol. 113 (13), pp. 4141–4146


Molecular and Atomic Hydrogen Interactions with Au−Ir Near-Surface Alloys

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2009, Vol. 113 (4), pp. 1411–1417


Isomer Energy Differences for the C4H3 and C4H5 Isomers Using Diffusion Monte Carlo

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2008, Vol. 112 (10), pp. 2065–2068


Atomistic Simulations of Hydrated Nafion and Temperature Effects on Hydronium Ion Mobility

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2007, Vol. 111 (25), pp. 7234–7244


Computational studies of molecular hydrogen binding affinities: The role of dispersion forces, electrostatics, and orbital interactions

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2006, Vol. 8 (12), pp. 1357-1370


Characterization of Redox States of Ru(OH2)(Q)(tpy)2+ (Q = 3,5-di-tert-butyl-1,2-benzoquinone, tpy = 2,2':6',2''-terpyridine) and Related Species through Experimental and Theoretical Studies

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May 2009, Vol. 48 (10), pp. 4372-4383


Selective Nucleation in Porous Media

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Atom-by-atom structural and chemical analysis by annular dark-field electron microscopy

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Nature 464, 571-574 (25 March 2010) | doi:10.1038/nature08879


Atomistic Simulation of Water Percolation and Proton Hopping in Nafion Fuel Cell Membrane

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Optimizing Nanoporous Materials for Gas Storage

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Moving Protons with Pendant Amines: Proton Mobility in a Nickel Catalyst for Oxidation of Hydrogen

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Does Nitric Acid Dissociate at the Aqueous Solution Surface?

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Dielectric Nanodroplets: Structure, Stability, Thermodynamics, Shape Transitions and Electrocrystallization in Applied Electric Fields

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Graphene Moves Toward Applications

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Hierarchically Porous Graphene as a Lithium-Air Battery Electrode. See also (2011) 11, 5071–5078


Persistent Ion Pairing in Aqueous Hydrochloric Acid

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Curvature Effect on the Capacitance of Electric Double Layers at Ionic Liquid/Onion-Like Carbon Interfaces

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Mn monolayer modified Rh for syngas-to-ethanol conversion: a first-principles study

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Hydrogen reactivity on highly-hydroxylated TiO2(110) surfaces prepared via carboxylic acid adsorption and photolysis

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Panoramic View of Electrochemical Pseudocapacitor and Organic Solar Cell Research in Molecularly Engineered Energy Materials (MEEM)

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Rate-Determining Step in the NOx Reduction Mechanism on BaY Zeolites and the Importance of Long-Range Lattice Effects

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Development and Use of an Atomistic CHARMM-Based Forcefield for Peptoid Simulation

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Electronic structure of aqueous borohydride: a potential hydrogen storage medium

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Solvent effects on the hydrodeoxygenation of propanoic acid over Pd(111) model surfaces

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On the hydration and hydrolysis of carbon dioxide

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Simulation of Probe Position-Dependent Electron Energy-Loss Fine Structure

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Growth of equilibrium structures built from a large number of distinct component types

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Ab Initio Characterization of the Electrochemical Stability and Solvation Properties of Condensed-Phase Ethylene Carbonate and Dimethyl Carbonate Mixtures

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The halogen analogs of thiolated gold nanoclusters

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X-Ray absorption spectroscopy of LiBF4 in propylene carbonate: a model lithium ion battery electrolyte

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The hydration structure of aqueous carbonic acid from X-ray absorption spectroscopy

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Surfactant Aggregates Templated by Lateral Confinement

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The Role of Pendant Amines in the Breaking and Forming of Molecular Hydrogen Catalyzed by Nickel Complexes

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Similarity-Driven Discovery of Zeolite Materials for Adsorption-Based Separations

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Molecular Dynamics Simulation study on the Dissolution of Cellulose in Ionic Liquid-Water Mixture

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Understanding the Surface Potential of Water

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Mail-Order Metal–Organic Frameworks (MOFs): Designing Isoreticular MOF-5 Analogues Comprising Commercially Available Organic Molecules

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High Catalytic Rates for Hydrogen Production Using Nickel Electrocatalysts with Seven-Membered Cyclic Diphosphine Ligands Containing One Pendant Amine

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Tropical cyclones and permanent El Nino in the early Pliocene epoch

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Nature 463, 1066-1070 (25 February 2010) |


Regional Climate–Weather Research and Forecasting Model

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Independent confirmation of global land warming without the use of station temperatures

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Low-Swirl Combustion: Experiments and Simulations Working Together

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2010, No. 16, Special Issue 2010, pp. 16


The Effect of Sudden Source Buoyancy Flux Increases on Turbulent Plumes

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10 September 2009, Vol. 635, pp. 137-169


High-Order Algorithms for Compressible Reacting Flow with Complex Chemistry

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Seeing Beneath the Surface Using the ASCEM Open Source Computer Model

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Common processes drive the thermochemical pretreatment of lignocellulosic biomass

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Numerical Simulation of a Laboratory-Scale Turbulent V-Flame

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Magnetic X-Points, Edge Localized Modes, and Stochasticity

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2010, Vol. 17 (6), 062505


Resolving Velocity Space Dynamics in Continuum Gyrokinetics

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2010, Vol. 17 (3), 032106


Reconnecting Magnetic Fields

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September-October 2009, Vol. 97 (5), pp. 392


Large Fields for Smaller Facility Sources

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Summer 2009, Issue 13, pp. 13-21


An Assessment of Full Wave Effects on the Propagation and Absorption of Lower Hybrid Wave

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2009, Vol. 16 (7), 072502


Simulation of high-power electromagnetic wave heating in the ITER burning plasma

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July 2008, Vol. 15, 072513


Integrated Simulation of Fusion Plasmas

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February 2005, Vol. 58 (2), pp. 35-40


High-quality electron beams from a laser wakefield accelerator using plasma-channel guiding

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30 September 2004, Vol. 431, pp. 541-544


Freely decaying turbulence in two-dimensional electrostatic gyrokinetics

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Analysis of shot-to-shot variability in post-disruption runaway electron currents for diverted DIII-D discharges

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Lattice strain effects on CO oxidation on Pt(111)

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2006, Vol. 8 (29), pp. 3369-3374


New and Efficient Poisson−Boltzmann Solver for Interaction of Multiple Proteins

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2010, Vol. 6 (7), pp. 2214–2224


Effect of the amyloid β hairpin’s structure on the handedness of helices formed by its aggregates

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Dynameomics: A Comprehensive Database of Protein Dynamics

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14 March 2010, Vol. 18 (4), pp. 423-435


Differences in β-strand Populations of Monomeric Aβ40 and Aβ42

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Contrasting Disease and Nondisease Protein Aggregation by Molecular Simulation

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2008, Vol. 41 (8), pp. 1037–1047


Improved Energy Selection of Nativelike Protein Loops from Loop Decoys

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2008, Vol. 4 (3), pp. 515–521


Characterization of intact subcellular bodies in whole bacteria by cryo-electron tomography and spectroscopic imaging

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July 2006, Vol. 223 (1), pp. 40–52


When a domain is not a domain, and why it is important to properly filter proteins in databases

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Barrier-free tunneling in a carbon heterojunction transistor

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Appl. Phys. Lett. 97, 033102 (2010)


Computational challenges for nanostructure solar cells

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2009, Vol. 2, pp. 944-955


Salt-specific effects in aqueous dispersions of carbon nanotubes

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Molecular Structure and Dynamics in Thin Water Films at Metal Oxide Surfaces: Magnesium, Aluminum, and Silicon Oxide Surfaces

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Growth of Carbon Structures on Stepped (211)Co Surfaces

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2009, Vol. 113 (35), pp. 15658–15666


Molecular Structure and Dynamics in Thin Water Films at the Silica and Graphite Surfaces

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2008, Vol. 112 (35), pp. 13587–13599


Coexistence of Fluid and Crystalline Phases of Proteins in Photosynthetic Membranes

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Molecular Dynamics Simulations of Evaporation-Induced Nanoparticle Assembly

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Solar Nanocomposites with Complementary Charge Extraction Pathways for Electrons and Holes: Si Embedded in ZnS

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Assembly of responsive-shape coated nanoparticles at water surfaces

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Phase Transitions in Nanoconfined Fluids: The Evidence from Simulation and Theory

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Accuracy of Quantum Monte Carlo Methods for Point Defects in Solids

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Visible-Wavelength Polarized Light Emission with Small-Diameter InN Nanowires

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A Genomic Approach to the Stability, Elastic, and Electronic Properties of the MAX Phases

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Si-Based Earth Abundant Clathrates for Solar Energy Conversion

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First-Principles Studies on Vacancy-modified Interstitial Diffusion Mechanism of Oxygen in Nickel, Associated with Large-Scale Atomic Simulation Techniques

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Mechanistic study of droplets coalescence in Pickering emulsions

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Characterization of Swift Heavy Ion Irradiation Damage in Ceria

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Simulation Insights for Graphene-Based Water Desalination Membranes

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First-principles theory of acceptors in nitride semiconductors

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Electron transport properties of carbon nanotube–graphene contacts

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Mechanical Properties and Electronic Structure of Mullite Phases Using First-Principles Modeling

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Origin of the Variation of Exciton Binding Energy in Semiconductors

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Magnetic hollow cages with colossal moments

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Gyrokinetic particle-in-cell optimization on emerging multi- and manycore platforms

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Architectural Simulation for Exascale Hardware/Software Co-design

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Special Issue on CoDesign for Systems and Applications, Vladimir Getov, Adolfy Hoisie, and Harvey Wasserman, guest editors


The National Energy Research Scientific Computing Center: Forty Years of Supercomputing Leadership

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Special Issue in honor of NERSC's 40th Anniversary


Evidence for High-Energy Extraterrestrial Neutrinos at the IceCube Detector

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Cosmic neutrinos and more: IceCube’s first three years

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First Observation of PeV-Energy Neutrinos with IceCube

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