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.
Regional-scale fault-to-structure earthquake simulations with the EQSIM framework: Workflow maturation and computational performance on GPU-accelerated exascale platforms
Generalized biomolecular modeling and design with RoseTTAFold All-Atom
State-specific protein–ligand complex structure prediction with a multiscale deep generative model
Quantum computing perspective for electromagnetic wave propagation in cold magnetized plasmas
Dissolution enables dolomite crystal growth near ambient conditions
Evidence for the utility of quantum computing before fault tolerance
Columnar Localization and Laminar Origin of Cortical Surface Electrical Potentials
Direct neutrino-mass measurement with sub-electronvolt sensitivity
Mechanical forcing of the North American monsoon by orography
All-inorganic halide perovskites as candidates for efficient solar cells
Cesium-Induced Active Sites for C–C Coupling and Ethanol Synthesis from CO2 Hydrogenation on Cu/ZnO(0001̅) Surfaces
The Many-Body Expansion for Aqueous Systems Revisited: I. Water-Water Interactions
Eliminating dissolution of platinum-based electrocatalysts at the atomic scale
Intra- and intermolecular atomic-scale interactions in the receptor binding domain of SARS-CoV-2 spike protein: implication for ACE2 receptor binding
Pressure Distribution and Shear Forces inside the Proton
Millennial‐Scale Vulnerability of the Antarctic Ice Sheet to Regional Ice Shelf Collapse
Outbursts of luminous blue variable stars from variations in the helium opacity
Atomic Origins of the Self-Healing Function in Cement–Polymer Composites
Metal ion cycling of Cu foil for selective C–C coupling in electrochemical CO2 reduction
Shallow trapping vs. deep polarons in a hybrid lead halide perovskite, CH3NH3PbI3
Boron Nitride-supported Sub-nanometer Pd6 Clusters for Formic Acid Decomposition: A DFT Study
The effects of turbulence on three-dimensional magnetic reconnection at the magnetopause
Planarity and multiple components promote organic photovoltaic efficiency by improving electronic transport
Enhancement of oxygen reduction reaction activities by Pt nanoclusters decorated on ordered mesoporous porphyrinic carbons
Gallium vacancy complexes as a cause of Shockley-Read-Hall recombination in IIInitride light emitters
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
Numerical simulation of the environmental impact of hydraulic fracturing of tight/shale gas reservoirs on near-surface groundwater: Background, base cases, shallow reservoirs, short-term gas, and water transport
Characterization of Swift Heavy Ion Irradiation Damage in Ceria
First-principles theory of acceptors in nitride semiconductors
The National Energy Research Scientific Computing Center: Forty Years of Supercomputing Leadership
Special Issue in honor of NERSC's 40th Anniversary
Surfactant Aggregates Templated by Lateral Confinement
Ab Initio Characterization of the Electrochemical Stability and Solvation Properties of Condensed-Phase Ethylene Carbonate and Dimethyl Carbonate Mixtures
Increasing the rate of hydrogen oxidation without increasing the overpotential: a bio-inspired iron molecular electrocatalyst with an outer coordination sphere proton relay
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
X-Ray absorption spectroscopy of LiBF4 in propylene carbonate: a model lithium ion battery electrolyte
The hydration structure of aqueous carbonic acid from X-ray absorption spectroscopy
Growth of equilibrium structures built from a large number of distinct component types
Mechanistic insights into hydride transfer for catalytic hydrogenation of CO 2 with cobalt complexes
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
Panoramic View of Electrochemical Pseudocapacitor and Organic Solar Cell Research in Molecularly Engineered Energy Materials (MEEM)
Visible-Wavelength Polarized Light Emission with Small-Diameter InN Nanowires
A Genomic Approach to the Stability, Elastic, and Electronic Properties of the MAX Phases
Seeing Beneath the Surface Using the ASCEM Open Source Computer Model
High-Order Algorithms for Compressible Reacting Flow with Complex Chemistry
Assembly of responsive-shape coated nanoparticles at water surfaces
Persistent Ion Pairing in Aqueous Hydrochloric Acid
Elucidating the mechanism behind the stabilization of multi-charged metal cations in water: a case study of the electronic states of microhydrated Mg2+, Ca2+ and Al3+
Optimizing Nanoporous Materials for Gas Storage
Solar Nanocomposites with Complementary Charge Extraction Pathways for Electrons and Holes: Si Embedded in ZnS
Simulation of Probe Position-Dependent Electron Energy-Loss Fine Structure
Development and Use of an Atomistic CHARMM-Based Forcefield for Peptoid Simulation
Solvent effects on the hydrodeoxygenation of propanoic acid over Pd(111) model surfaces
First-Principles Studies on Vacancy-modified Interstitial Diffusion Mechanism of Oxygen in Nickel, Associated with Large-Scale Atomic Simulation Techniques
Common processes drive the thermochemical pretreatment of lignocellulosic biomass
How Supercomputers Will Yield a Golden Age of Materials Science
Evidence for High-Energy Extraterrestrial Neutrinos at the IceCube Detector
Selective Nucleation in Porous Media
Coexistence of Fluid and Crystalline Phases of Proteins in Photosynthetic Membranes
Effect of the amyloid β hairpin’s structure on the handedness of helices formed by its aggregates
Magnetic hollow cages with colossal moments
First Observation of PeV-Energy Neutrinos with IceCube
Simulation Insights for Graphene-Based Water Desalination Membranes
Independent confirmation of global land warming without the use of station temperatures
Differences in β-strand Populations of Monomeric Aβ40 and Aβ42
Two-electron reduction of ethylene carbonate: A quantum chemistry re-examination of mechanisms
Comparative Investigation of Benzene Steam Reforming over Spinel Supported Rh and Ir Catalysts
Mail-Order Metal–Organic Frameworks (MOFs): Designing Isoreticular MOF-5 Analogues Comprising Commercially Available Organic Molecules
Salt-specific effects in aqueous dispersions of carbon nanotubes
Molecular Dynamics Simulations of Evaporation-Induced Nanoparticle Assembly
High Catalytic Rates for Hydrogen Production Using Nickel Electrocatalysts with Seven-Membered Cyclic Diphosphine Ligands Containing One Pendant Amine
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
The halogen analogs of thiolated gold nanoclusters
Mechanical Properties and Electronic Structure of Mullite Phases Using First-Principles Modeling
Molecular Structure and Dynamics in Thin Water Films at Metal Oxide Surfaces: Magnesium, Aluminum, and Silicon Oxide Surfaces
The Role of Pendant Amines in the Breaking and Forming of Molecular Hydrogen Catalyzed by Nickel Complexes
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?
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
Low temperature CO oxidation on Ni(111) and on Au/Ni(111) surface alloy
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