Journal Cover Stories

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

Understanding the Surface Potential of Water

On the hydration and hydrolysis of carbon dioxide

The halogen analogs of thiolated gold nanoclusters

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

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

Insight from molecular modelling: does the polymer side chain length matter for transport properties of perfluorosulfonic acid membranes?

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

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

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

Graphene Moves Toward Applications

Hierarchically Porous Graphene as a Lithium-Air Battery Electrode. See also http://pubs.acs.org/NanoLett (2011) 11, 5071–5078

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

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

Does Nitric Acid Dissociate at the Aqueous Solution Surface?

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

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

DOI: 10.1002/jcc.21774

Electronic structure of aqueous borohydride: a potential hydrogen storage medium

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

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

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

Current Status of the AMOEBA Polarizable Force Field

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

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

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

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

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

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

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

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

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

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

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

Methane Activation and Catalytic Ethylene Formation on Free Au₂

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

Regional Climate–Weather Research and Forecasting Model

Tropical cyclones and permanent El Nino in the early Pliocene epoch

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

Low-Swirl Combustion: Experiments and Simulations Working Together

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

The Effect of Sudden Source Buoyancy Flux Increases on Turbulent Plumes

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

Numerical Simulation of a Laboratory-Scale Turbulent V-Flame

Magnetic X-Points, Edge Localized Modes, and Stochasticity

2010, Vol. 17 (6), 062505

Freely decaying turbulence in two-dimensional electrostatic gyrokinetics

Reconnecting Magnetic Fields

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

Intrinsic Stochasticity in Fusion Plasmas

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

Large Fields for Smaller Facility Sources

Summer 2009, Issue 13, pp. 13-21

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

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

2009, Vol. 16 (7), 072502

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

July 2008, Vol. 15, 072513

Resolving Velocity Space Dynamics in Continuum Gyrokinetics

2010, Vol. 17 (3), 032106

Lattice strain effects on CO oxidation on Pt(111)

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

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

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

July 2006, Vol. 223 (1), pp. 40–52

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

2010, Vol. 6 (7), pp. 2214–2224

Contrasting Disease and Nondisease Protein Aggregation by Molecular Simulation

2008, Vol. 41 (8), pp. 1037–1047

Improved Energy Selection of Nativelike Protein Loops from Loop Decoys

2008, Vol. 4 (3), pp. 515–521

Dynameomics: A Comprehensive Database of Protein Dynamics

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

Barrier-free tunneling in a carbon heterojunction transistor

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

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

Accuracy of Quantum Monte Carlo Methods for Point Defects in Solids

Testing the sign-changing superconducting gap in iron-based superconductors with quasiparticle interference and neutron scattering

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

Origin of the Variation of Exciton Binding Energy in Semiconductors

Computational challenges for nanostructure solar cells

2009, Vol. 2, pp. 944-955

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

2008, Vol. 112 (35), pp. 13587–13599

Mechanistic study of droplets coalescence in Pickering emulsions

Growth of Carbon Structures on Stepped (211)Co Surfaces

2009, Vol. 113 (35), pp. 15658–15666

Electron transport properties of carbon nanotube–graphene contacts

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

doi:10.1016/j.parco.2011.02.001