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.
Origin of the Variation of Exciton Binding Energy in Semiconductors
When a domain is not a domain, and why it is important to properly filter proteins in databases
Freely decaying turbulence in two-dimensional electrostatic gyrokinetics
Similarity-Driven Discovery of Zeolite Materials for Adsorption-Based Separations
Intrinsic Stochasticity in Fusion Plasmas
Electron transport properties of carbon nanotube–graphene contacts
Mechanistic study of droplets coalescence in Pickering emulsions
Regional Climate–Weather Research and Forecasting Model
Analysis of shot-to-shot variability in post-disruption runaway electron currents for diverted DIII-D discharges
Insight from molecular modelling: does the polymer side chain length matter for transport properties of perfluorosulfonic acid membranes?
The halogen analogs of thiolated gold nanoclusters
Mechanical Properties and Electronic Structure of Mullite Phases Using First-Principles Modeling
The Role of Pendant Amines in the Breaking and Forming of Molecular Hydrogen Catalyzed by Nickel Complexes
Testing the sign-changing superconducting gap in iron-based superconductors with quasiparticle interference and neutron scattering
Curvature Effect on the Capacitance of Electric Double Layers at Ionic Liquid/Onion-Like Carbon Interfaces
Hydrogen reactivity on highly-hydroxylated TiO2(110) surfaces prepared via carboxylic acid adsorption and photolysis
Mn monolayer modified Rh for syngas-to-ethanol conversion: a first-principles study
Rate-Determining Step in the NOx Reduction Mechanism on BaY Zeolites and the Importance of Long-Range Lattice Effects
Graphene Moves Toward Applications
Hierarchically Porous Graphene as a Lithium-Air Battery Electrode. See also http://pubs.acs.org/NanoLett (2011) 11, 5071–5078
Architectural Simulation for Exascale Hardware/Software Co-design
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
On the hydration and hydrolysis of carbon dioxide
Moving Protons with Pendant Amines: Proton Mobility in a Nickel Catalyst for Oxidation of Hydrogen
Does Nitric Acid Dissociate at the Aqueous Solution Surface?
Dielectric Nanodroplets: Structure, Stability, Thermodynamics, Shape Transitions and Electrocrystallization in Applied Electric Fields
Gyrokinetic particle-in-cell optimization on emerging multi- and manycore platforms
doi:10.1016/j.parco.2011.02.001
SSC: A tool for constructing libraries for systematic screening of conformers
DOI: 10.1002/jcc.21774
Understanding the Surface Potential of Water
Atomistic Simulation of Water Percolation and Proton Hopping in Nafion Fuel Cell Membrane
Accuracy of Quantum Monte Carlo Methods for Point Defects in Solids
State-to-state quantum dynamics of the O(3P)+OH(2Π)→H(2S)+O2(3Σg−) reaction
J. Chem. Phys. 133, 054302 (2010);
Barrier-free tunneling in a carbon heterojunction transistor
Appl. Phys. Lett. 97, 033102 (2010)
Magnetic X-Points, Edge Localized Modes, and Stochasticity
2010, Vol. 17 (6), 062505
New and Efficient Poisson−Boltzmann Solver for Interaction of Multiple Proteins
2010, Vol. 6 (7), pp. 2214–2224
Phase Transitions in Nanoconfined Fluids: The Evidence from Simulation and Theory
Atom-by-atom structural and chemical analysis by annular dark-field electron microscopy
Nature 464, 571-574 (25 March 2010) | doi:10.1038/nature08879
Dynameomics: A Comprehensive Database of Protein Dynamics
14 March 2010, Vol. 18 (4), pp. 423-435
Resolving Velocity Space Dynamics in Continuum Gyrokinetics
2010, Vol. 17 (3), 032106
Tropical cyclones and permanent El Nino in the early Pliocene epoch
Nature 463, 1066-1070 (25 February 2010) |
Current Status of the AMOEBA Polarizable Force Field
Methane Activation and Catalytic Ethylene Formation on Free Au2
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
2010, Vol. 114 (5), pp. 2189–2200
Effects of co-solvents on peptide hydration water structure and dynamics
2010, Vol. 12 (2), pp. 393-405
Low-Swirl Combustion: Experiments and Simulations Working Together
2010, No. 16, Special Issue 2010, pp. 16
Methanol Synthesis from H2 and CO2 on a Mo6S8 Cluster: A Density Functional Study
J. Phys. Chem. A, 2010, 114 (11), pp 3888–3895
The Effect of Sudden Source Buoyancy Flux Increases on Turbulent Plumes
10 September 2009, Vol. 635, pp. 137-169
Computational challenges for nanostructure solar cells
2009, Vol. 2, pp. 944-955
Reconnecting Magnetic Fields
September-October 2009, Vol. 97 (5), pp. 392
An Assessment of Full Wave Effects on the Propagation and Absorption of Lower Hybrid Wave
2009, Vol. 16 (7), 072502
Large Fields for Smaller Facility Sources
Summer 2009, Issue 13, pp. 13-21
Growth of Carbon Structures on Stepped (211)Co Surfaces
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
May 2009, Vol. 48 (10), pp. 4372-4383
Molecular and Atomic Hydrogen Interactions with Au−Ir Near-Surface Alloys
2009, Vol. 113 (4), pp. 1411–1417
Computational Investigation of the First Solvation Shell Structure of Interfacial and Bulk Aqueous Chloride and Iodide Ions
2009, Vol. 113 (13), pp. 4141–4146
Molecular Structure and Dynamics in Thin Water Films at the Silica and Graphite Surfaces
2008, Vol. 112 (35), pp. 13587–13599
Contrasting Disease and Nondisease Protein Aggregation by Molecular Simulation
2008, Vol. 41 (8), pp. 1037–1047
Simulation of high-power electromagnetic wave heating in the ITER burning plasma
July 2008, Vol. 15, 072513
Improved Energy Selection of Nativelike Protein Loops from Loop Decoys
2008, Vol. 4 (3), pp. 515–521
Isomer Energy Differences for the C4H3 and C4H5 Isomers Using Diffusion Monte Carlo
2008, Vol. 112 (10), pp. 2065–2068
Atomistic Simulations of Hydrated Nafion and Temperature Effects on Hydronium Ion Mobility
2007, Vol. 111 (25), pp. 7234–7244
Characterization of intact subcellular bodies in whole bacteria by cryo-electron tomography and spectroscopic imaging
July 2006, Vol. 223 (1), pp. 40–52
Lattice strain effects on CO oxidation on Pt(111)
2006, Vol. 8 (29), pp. 3369-3374
A New Mechanism for Gravitational-Wave Emission in Core-Collapse Supernovae
Phys. Rev. Lett. » Volume 96 » Issue 20
Computational studies of molecular hydrogen binding affinities: The role of dispersion forces, electrostatics, and orbital interactions
2006, Vol. 8 (12), pp. 1357-1370
Numerical Simulation of a Laboratory-Scale Turbulent V-Flame
Integrated Simulation of Fusion Plasmas
February 2005, Vol. 58 (2), pp. 35-40
High-quality electron beams from a laser wakefield accelerator using plasma-channel guiding
30 September 2004, Vol. 431, pp. 541-544