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Journal Covers

NERSC users regularly produce results featured on the covers of scientific journals. If your publication is missing, please alert us so that we can add it.

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Evidence for the utility of quantum computing before fault tolerance

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Intra- and intermolecular atomic-scale interactions in the receptor binding domain of SARS-CoV-2 spike protein: implication for ACE2 receptor binding

Outbursts of luminous blue variable stars from variations in the helium opacity

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Atomic Origins of the Self-Healing Function in Cement–Polymer Composites

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Metal ion cycling of Cu foil for selective C–C coupling in electrochemical CO2 reduction

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Shallow trapping vs. deep polarons in a hybrid lead halide perovskite, CH3NH3PbI3

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

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

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

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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.

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

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Characterization of Swift Heavy Ion Irradiation Damage in Ceria

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First-principles theory of acceptors in nitride semiconductors

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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

Surfactant Aggregates Templated by Lateral Confinement

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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.

Cosmic neutrinos and more: IceCube’s first three years

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

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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.

Si-Based Earth Abundant Clathrates for Solar Energy Conversion

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

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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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Seeing Beneath the Surface Using the ASCEM Open Source Computer Model

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Assembly of responsive-shape coated nanoparticles at water surfaces

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Persistent Ion Pairing in Aqueous Hydrochloric Acid

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Optimizing Nanoporous Materials for Gas Storage

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

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

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

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

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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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Common processes drive the thermochemical pretreatment of lignocellulosic biomass

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Selective Nucleation in Porous Media

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

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Magnetic hollow cages with colossal moments

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First Observation of PeV-Energy Neutrinos with IceCube

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Simulation Insights for Graphene-Based Water Desalination Membranes

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

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Differences in β-strand Populations of Monomeric Aβ40 and Aβ42

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

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

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Salt-specific effects in aqueous dispersions of carbon nanotubes

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Molecular Dynamics Simulations of Evaporation-Induced Nanoparticle Assembly

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

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Freely decaying turbulence in two-dimensional electrostatic gyrokinetics

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

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Electron transport properties of carbon nanotube–graphene contacts

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Mechanistic study of droplets coalescence in Pickering emulsions

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Regional Climate–Weather Research and Forecasting Model

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The halogen analogs of thiolated gold nanoclusters

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

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

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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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Graphene Moves Toward Applications

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

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

Electronic structure of aqueous borohydride: a potential hydrogen storage medium

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On the hydration and hydrolysis of carbon dioxide

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

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

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DOI: 10.1002/jcc.21774

Understanding the Surface Potential of Water

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

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Accuracy of Quantum Monte Carlo Methods for Point Defects in Solids

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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);

Barrier-free tunneling in a carbon heterojunction transistor

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

Magnetic X-Points, Edge Localized Modes, and Stochasticity

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2010, Vol. 17 (6), 062505

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

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2010, Vol. 6 (7), pp. 2214–2224

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

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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

Dynameomics: A Comprehensive Database of Protein Dynamics

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

Resolving Velocity Space Dynamics in Continuum Gyrokinetics

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2010, Vol. 17 (3), 032106

Tropical cyclones and permanent El Nino in the early Pliocene epoch

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

Current Status of the AMOEBA Polarizable Force Field

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Methane Activation and Catalytic Ethylene Formation on Free Au2

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

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

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

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

Low-Swirl Combustion: Experiments and Simulations Working Together

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

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

The Effect of Sudden Source Buoyancy Flux Increases on Turbulent Plumes

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

Computational challenges for nanostructure solar cells

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2009, Vol. 2, pp. 944-955

Reconnecting Magnetic Fields

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

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

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2009, Vol. 16 (7), 072502

Large Fields for Smaller Facility Sources

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Summer 2009, Issue 13, pp. 13-21

Growth of Carbon Structures on Stepped (211)Co Surfaces

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2009, Vol. 113 (35), pp. 15658–15666

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

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

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2009, Vol. 113 (4), pp. 1411–1417

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

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2008, Vol. 112 (35), pp. 13587–13599

Contrasting Disease and Nondisease Protein Aggregation by Molecular Simulation

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2008, Vol. 41 (8), pp. 1037–1047

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

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July 2008, Vol. 15, 072513

Improved Energy Selection of Nativelike Protein Loops from Loop Decoys

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2008, Vol. 4 (3), pp. 515–521

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

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

Lattice strain effects on CO oxidation on Pt(111)

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

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

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

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

Numerical Simulation of a Laboratory-Scale Turbulent V-Flame

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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