NERSC Journal Cover Stories

Graphene Moves Toward Applications

November 21, 2011 | Author(s): Donghai Mei, et al. | Category: Chemistry |

URL: http://dx.doi.org/10.1021/nl203332e

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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

November 11, 2011 | Author(s): John Shalf, Curtis Jansseny, and Dan Quinlan | Source: IEEE Computer | Category: Math & Computer Science |

URL: http://www.computer.org

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Special Issue on CoDesign for Systems and Applications, Vladimir Getov, Adolfy Hoisie, and Harvey Wasserman, guest editors

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

September 14, 2011 | Author(s): M. O’Hagan, W. J. Shaw, S. Raugei, Shentan Chen, J. Y. Yang, U. J. Kilgore, Daniel L. DuBois, and R. M. Bullock | Source: Journal of the American Chemical Society | Category: Chemistry |

URL: http://dx.doi.org/10.1021/ja201838x

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Does Nitric Acid Dissociate at the Aqueous Solution Surface?

September 7, 2011 | Author(s): Tanza Lewis, Bernd Winter, Abraham C. Stern, Marcel D. Baer, Christopher J. Mundy, Douglas J. Tobias, and John C. Hemminger | Source: J. Phys. Chem. C | Category: Chemistry |

URL: http://dx.doi.org/10.1021/jp205842w

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

September 1, 2011 | Author(s): W. D. Luedtke, Jianping Gao, and Uzi Landman | Source: J. Phys. Chem. C | Category: Chemistry |

URL: http://dx.doi.org/10.1021/jp206673j

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

August 9, 2011 | Author(s): K. Madduri, Eun-Jin Im, K. Z. Ibrahim, S. Williams, S. Ethier, L. Oliker | Source: Parallel Computing | Category: Math & Computer Science |

URL: http://dx.doi.org/10.1016/j.parco.2011.02.001

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doi:10.1016/j.parco.2011.02.001

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

July 15, 2011 | Author(s): Sanliang Ling, Maciej Gutowski | Source: Journal of Computational Chemistry | Category: Chemistry |

URL: http://onlinelibrary.wiley.com/doi/10.1002/jcc.21774/full

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DOI: 10.1002/jcc.21774

Understanding the Surface Potential of Water

March 30, 2011 | Author(s): Shawn M. Kathmann, I-Feng William Kuo, Christopher J. Mundy, and Gregory K. Schenter | Source: J. Phys Chem B. | Category: Chemistry |

URL: http://pubs.acs.org/doi/abs/10.1021/jp1116036

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

URL: http://dx.doi.org/10.1021/jp103398b

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Accuracy of Quantum Monte Carlo Methods for Point Defects in Solids

August 16, 2010 | Author(s): William D. Parker, John W. Wilkins, and Richard G. Hennig | Source: physica status solidi (b) | Category: Materials Science |

URL: http://onlinelibrary.wiley.com/doi/10.1002/pssb.201046149/abstract

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

August 2, 2010 | Author(s): Jianyi Ma, Shi Ying Lin, Hua Guo, Zhigang Sun, Dong H. Zhang, and Daiqian Xie | Source: Journal of Chemical Physics | Category: Chemistry |

URL: http://dx.doi.org/10.1063/1.3455431

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

Barrier-free tunneling in a carbon heterojunction transistor

July 19, 2010 | Author(s): Youngki Yoon and Sayeef Salahuddin | Source: Applied Physics Letters | Category: Materials Science |

URL: http://dx.doi.org/10.1063/1.3431661

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

Magnetic X-Points, Edge Localized Modes, and Stochasticity

June 25, 2010 | Author(s): L. E. Sugiyama and H. R. Strauss | Source: Physics of Plasmas | Category: Fusion Energy |

URL: http://dx.doi.org/10.1063/1.3449301

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2010, Vol. 17 (6), 062505

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

June 17, 2010 | Author(s): Eng-Hui Yap and Teresa Head-Gordon | Source: Journal of Chemical Theory and Computation | Category: Life Sciences |

URL: http://dx.doi.org/10.1021/ct100145f

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2010, Vol. 6 (7), pp. 2214–2224

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

April 1, 2010 | Author(s): Peter T. Cummings, Hugh Docherty, Christopher R. Iacovella, and Jayant K. Singh | Source: AIChE Journal | Category: Materials Science |

URL: http://onlinelibrary.wiley.com/doi/10.1002/aic.v56:4/issuetoc

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

March 25, 2010 | Author(s): O. L. Krivanek, M. F. Chisholm, V. Nicolosi, T. J. Pennycook, G. J. Corbin, N. Dellby, M. F. Murfitt, C. S. Own, Z. S. Szilagyi, M. P. Oxley, S. T. Pantelides & S. J. Pennycook | Source: Nature | Category: Chemistry |

URL: http://dx.doi.org/10.1038/nature08879

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

Dynameomics: A Comprehensive Database of Protein Dynamics

March 14, 2010 | Author(s): Marc W. van der Kamp, R. Dustin Schaeffer, Amanda L. Jonsson, Alexander D. Scouras, Andrew M. Simms, Rudesh D. Toofanny, Noah C. Benson, Peter C. Anderson, Eric D. Merkley, Steven Rysavy, Dennis Bromley, David A.C. Beck, and Valerie Dagge | Source: Structure | Category: Life Sciences |

URL: http://dx.doi.org/10.1016/j.str.2010.01.012

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

Resolving Velocity Space Dynamics in Continuum Gyrokinetics

March 11, 2010 | Author(s): M. Barnes, W. Dorland, and T. Tatsuno | Source: Physics of Plasmas | Category: Fusion Energy |

URL: http://dx.doi.org/10.1063/1.3313348

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2010, Vol. 17 (3), 032106

Tropical cyclones and permanent El Nino in the early Pliocene epoch

February 10, 2010 | Author(s): A. V. Fedorov, C. M. Brierley and K. Emanuel | Source: Nature | Category: Climate |

URL: http://dx.doi.org/10.1038/nature08831

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

Current Status of the AMOEBA Polarizable Force Field

February 5, 2010 | Author(s): J. W. Ponder, C. Wu, P. Ren, V. S. Pande, J. D. Chodera, M. J. Schnieders, I. Haque, D. L. Mobley, D. S. Lambrecht, R. A. DiStasio, Jr., M., Head-Gordon, G. N. I. Clark, M. E. Johnson and T. Head-Gordon | Source: J. Phys. Chem. B, 2010, 114 (8), pp 2549–2564 | Category: Chemistry |

URL: http://dx.doi.org/10.1021/jp910674d

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Methane Activation and Catalytic Ethylene Formation on Free Au₂

January 25, 2010 | Author(s): Sandra M. Lang, Thorsten M. Bernhardt, Robert N. Barnett, and Uzi Landman | Source: Angewandte Chemie International Edition | Category: Chemistry |

URL: http://dx.doi.org/10.1002/anie.200905643

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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

January 15, 2010 | Author(s): Stuart A. Bogatko, Eric J. Bylaska and John H. Weare | Source: The Journal of Physical Chemistry A | Category: Chemistry |

URL: http://dx.doi.org/10.1021/jp904967n

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2010, Vol. 114 (5), pp. 2189–2200

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

January 14, 2010 | Author(s): Margaret E.Johnson, Cecile Malardier-Jugroot and Teresa Head-Gordon | Source: Physical Chemistry Chemical Physics (Royal Society of Chemistry) | Category: Chemistry |

URL: http://pubs.rsc.org/en/Content/ArticleLanding/2010/CP/b915888j

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

Low-Swirl Combustion: Experiments and Simulations Working Together

January 1, 2010 | Author(s): J. Bell, M. Day, et al. | Source: SciDAC Review | Category: Combustion |

URL: http://www.scidacreview.org/1001/html/energy3.html

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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

October 30, 2009 | Author(s): Ping Liu, YongMan Choi, Y. Yang and M. G. White | Source: J. Phys. Chem. A | Category: Chemistry |

URL: http://dx.doi.org/10.1021/jp906780a

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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

September 10, 2009 | Author(s): M. M. Scase, A. J. Aspden, and C. P. Caulfield | Source: Journal of Fluid Mechanics | Category: Combustion |

URL: http://journals.cambridge.org/action/displayAbstract?fromPage=online&aid=6165892&fulltextType=RA&fileId=S002211200900740X

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

Computational challenges for nanostructure solar cells

September 1, 2009 | Author(s): Lin-Wang Wang | Source: Energy & Environmental Science | Category: Materials Science |

URL: http://www.rsc.org/Publishing/Journals/EE/article.asp?doi=b904805g

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2009, Vol. 2, pp. 944-955

Reconnecting Magnetic Fields

September 1, 2009 | Author(s): J. L. Burch and J. F. Drake | Source: American Scientist | Category: Fusion Energy |

URL: http://www.americanscientist.org/issues/feature/2009/5/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

July 8, 2009 | Author(s): J. C. Wright, P. T. Bonoli, A. E. Schmidt, C. K. Phillips, E. J. Valeo, R. W. Harvey, and M. A. Brambilla | Source: Physics of Plasmas | Category: Fusion Energy |

URL: http://dx.doi.org/10.1063/1.3166137

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2009, Vol. 16 (7), 072502

Large Fields for Smaller Facility Sources

June 1, 2009 | Author(s): Cameron G. R. Geddes, Estelle Cormier-Michel, Eric H. Esarey, Carl B. Schroeder, Jean-Luc Vay, Wim P. Leemans, David L. Bruhwiler, John R. Cary, Ben Cowan, Marc Durant, Paul Hamill, Peter Messmer, Paul Mullowney, Chet Nieter, Kevin Paul, et al. | Source: SciDAC Review | Category: Fusion Energy |

URL: http://www.scidacreview.org/0903/index.html

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Summer 2009, Issue 13, pp. 13-21

Growth of Carbon Structures on Stepped (211)Co Surfaces

May 29, 2009 | Author(s): Gustavo E. Ramrez-Caballero, Juan C. Burgos and Perla B. Balbuena | Source: The Journal of Physical Chemistry C | Category: Materials Science |

URL: http://pubs.acs.org/doi/abs/10.1021/jp902878q

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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

April 27, 2009 | Author(s): Ming-Kang Tsai, Jonathan Rochford, Dmitry E. Polyansky, Tohru Wada, Koji Tanaka, Etsuko Fujita and James T. Muckerman | Source: Inorganic Chemistry | Category: Chemistry |

URL: http://pubs.acs.org/doi/abs/10.1021/ic900057y

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May 2009, Vol. 48 (10), pp. 4372-4383

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

January 8, 2009 | Author(s): Peter A. Ferrin, Shampa Kandoi, Junliang Zhang, Radoslav Adzic and Manos Mavrikakis | Source: The Journal of Physical Chemistry C | Category: Chemistry |

URL: http://dx.doi.org/10.1021/jp804758y

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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

November 14, 2008 | Author(s): Collin D. Wick, and Sotiris S. Xantheas | Source: The Journal of Physical Chemistry B | Category: Chemistry |

URL: http://dx.doi.org/10.1021/jp806782r

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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

July 29, 2008 | Author(s): Dimitrios Argyris, Naga Rajesh Tummala and Alberto Striolo | Source: The Journal of Physical Chemistry C | Category: Materials Science |

URL: http://pubs.acs.org/doi/abs/10.1021/jp803234a

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2008, Vol. 112 (35), pp. 13587–13599

Contrasting Disease and Nondisease Protein Aggregation by Molecular Simulation

July 23, 2008 | Author(s): Nicolas Lux Fawzi, Eng-Hui Yap, Yuka Okabe, Kevin L. Kohlstedt, Scott P. Brown and Teresa Head-Gordon | Source: Accounts of Chemical Research | Category: Life Sciences |

URL: http://pubs.acs.org/doi/full/10.1021/ar800062k

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2008, Vol. 41 (8), pp. 1037–1047

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

July 22, 2008 | Author(s): E. F. Jaeger, L. A. Berry, E. F. D’Azevedo, R. F. Barrett, S. D. Ahern, D. W. Swain, D. B. Batchelor, R. W. Harvey, J. R. Myra, D. A. D’Ippolito, C. K. Phillips, E. Valeo, D. N. Smithe, P. T. Bonoli, J. C. Wright, and M. Choi | Source: Physics of Plasmas | Category: Fusion Energy |

URL: http://link.aip.org/link/?PHPAEN/15/072513/1

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July 2008, Vol. 15, 072513

Improved Energy Selection of Nativelike Protein Loops from Loop Decoys

February 21, 2008 | Author(s): Matthew S. Lin and Teresa Head-Gordon | Source: The Journal of Chemical Theory Computation | Category: Life Sciences |

URL: http://pubs.acs.org/doi/full/10.1021/ct700292u

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2008, Vol. 4 (3), pp. 515–521

Isomer Energy Differences for the C₄H₃ and C₄H₅ Isomers Using Diffusion Monte Carlo

January 18, 2008 | Author(s): Dominik Domin, William A. Lester, Jr., Russell Whitesides, and Michael Frenklach | Source: The Journal of Physical Chemistry A | Category: Chemistry |

URL: http://pubs.acs.org/doi/full/10.1021/jp709940s

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2008, Vol. 112 (10), pp. 2065–2068

Atomistic Simulations of Hydrated Nafion and Temperature Effects on Hydronium Ion Mobility

May 23, 2007 | Author(s): Arun Venkatnathan, Ram Devanathan, and Michel Dupuis | Source: The Journal of Physical Chemistry B | Category: Chemistry |

URL: http://pubs.acs.org/doi/full/10.1021/jp0700276

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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

July 7, 2006 | Author(s): L. R. Comolli, M. Kundmann, K.H. Downing | Source: Journal of Microscopy | Category: Life Sciences |

URL: http://onlinelibrary.wiley.com/doi/10.1111/j.1365-2818.2006.01597.x/abstract

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July 2006, Vol. 223 (1), pp. 40–52

Lattice strain effects on CO oxidation on Pt(111)

June 9, 2006 | Author(s): Lars Grabow, Ye Xu and Manos Mavrikakis | Source: Physical Chemistry Chemical Physics (Royal Society of Chemistry) | Category: Lattice QCD |

URL: http://dx.doi.org/10.1039/b606131a

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

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

May 26, 2006 | Author(s): Christian D. Ott, Adam Burrows, Luc Dessart, and Eli Livne | Source: Physical Review Letters | Category: Astrophysics |

URL: http://link.aps.org/abstract/PRL/v96/e201102

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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

February 6, 2006 | Author(s): Rohini C. Lochan and Martin Head-Gordon | Source: Physical Chemistry Chemical Physics (Royal Society of Chemistry) | Category: Chemistry |

URL: http://www.rsc.org/Publishing/Journals/CP/article.asp?doi=b515409j

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

Numerical Simulation of a Laboratory-Scale Turbulent V-Flame

July 19, 2005 | Author(s): J. B. Bell, M. S. Day, I. G. Shepherd, M. R. Johnson, R. K. Cheng, J. F. Grcar, V. E. Beckner, and M. J. Lijewski | Source: Proceedings of the National Academy of Sciences | Category: Energy Technologies |

URL: http://dx.doi.org/10.1073/pnas.0504140102

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Integrated Simulation of Fusion Plasmas

February 1, 2005 | Author(s): Donald B. Batchelor | Source: Physics Today | Category: Fusion Energy |

URL: http://ptonline.aip.org/journals/doc/PHTOAD-ft/vol_58/iss_2/35_1.shtml

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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

September 30, 2004 | Author(s): C. G. R. Geddes, Cs. Toth, J. van Tilborg, E. Esarey, C. B. Schroeder, D. Bruhwiler, C. Nieter, J. Cary & W. P. Leemans | Source: Nature | Category: Fusion Energy |

URL: http://dx.doi.org/10.1038/nature02900

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30 September 2004, Vol. 431, pp. 541-544

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