Journal Covers

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

Genomes of 13 domesticated and wild rice relatives highlight genetic conservation, turnover and innovation across the genus Oryza

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.

Adsorption of Nitrogen- and Sulfur-Containing Compounds on NiMoS for Hydrotreating Reactions: A DFT and vdW-Corrected Study

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

Mode Specificity, Bond Selectivity, and Product Energy Disposal in X + CH4/CHD3 (X=H, F, O(3P), Cl, and OH) Hydrogen Abstraction Reactions: Perspective from Sudden Vector Projection Model

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

Simulation Insights for Graphene-Based Water Desalination Membranes

First Observation of PeV-Energy Neutrinos with IceCube

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

Differences in β-strand Populations of Monomeric Aβ40 and Aβ42

A review of pressure anisotropy caused by electron trapping in collisionless plasma, and its implications for magnetic reconnection

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

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

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

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

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(³Σ_g⁻) 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