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Research output, citation impact, and the most-cited recent papers from Pacific Northwest National Laboratory (United States). Aggregated across the NobleBlocks index of 300M+ scholarly works.

Total works
816.1K
Citations
7.5M
h-index
835
i10-index
85.0K
Also known as
Office of Science Pacific Northwest National LaboratoryPacific Northwest National LaboratoryUnited States Department of Energy Office of Science Pacific Northwest National Laboratory

Top-cited papers from Pacific Northwest National Laboratory

Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
Rick A. Kendall, Thom H. Dunning, Robert J. Harrison
1992· The Journal of Chemical Physics15.5Kdoi:10.1063/1.462569

The calculation of accurate electron affinities (EAs) of atomic or molecular species is one of the most challenging tasks in quantum chemistry. We describe a reliable procedure for calculating the electron affinity of an atom and present results for hydrogen, boron, carbon, oxygen, and fluorine (hydrogen is included for completeness). This procedure involves the use of the recently proposed correlation-consistent basis sets augmented with functions to describe the more diffuse character of the atomic anion coupled with a straightforward, uniform expansion of the reference space for multireference singles and doubles configuration-interaction (MRSD-CI) calculations. Comparison with previous results and with corresponding full CI calculations are given. The most accurate EAs obtained from the MRSD-CI calculations are (with experimental values in parentheses) hydrogen 0.740 eV (0.754), boron 0.258 (0.277), carbon 1.245 (1.263), oxygen 1.384 (1.461), and fluorine 3.337 (3.401). The EAs obtained from the MR-SDCI calculations differ by less than 0.03 eV from those predicted by the full CI calculations.

The representative concentration pathways: an overview
Detlef P. van Vuuren, Jae Edmonds, Mikiko Kainuma, Keywan Riahi +4 more
2011· Climatic Change7.9Kdoi:10.1007/s10584-011-0148-z

This paper summarizes the development process and main characteristics of the Representative Concentration Pathways (RCPs), a set of four new pathways developed for the climate modeling community as a basis for long-term and near-term modeling experiments. The four RCPs together span the range of year 2100 radiative forcing values found in the open literature, i.e. from 2.6 to 8.5 W/m2. The RCPs are the product of an innovative collaboration between integrated assessment modelers, climate modelers, terrestrial ecosystem modelers and emission inventory experts. The resulting product forms a comprehensive data set with high spatial and sectoral resolutions for the period extending to 2100. Land use and emissions of air pollutants and greenhouse gases are reported mostly at a 0.5 × 0.5 degree spatial resolution, with air pollutants also provided per sector (for well-mixed gases, a coarser resolution is used). The underlying integrated assessment model outputs for land use, atmospheric emissions and concentration data were harmonized across models and scenarios to ensure consistency with historical observations while preserving individual scenario trends. For most variables, the RCPs cover a wide range of the existing literature. The RCPs are supplemented with extensions (Extended Concentration Pathways, ECPs), which allow climate modeling experiments through the year 2300. The RCPs are an important development in climate research and provide a potential foundation for further research and assessment, including emissions mitigation and impact analysis.

The HITRAN2016 molecular spectroscopic database
Iouli E. Gordon, Laurence S. Rothman, C. Hill, Roman V. Kochanov +4 more
2017· Journal of Quantitative Spectroscopy and Radiative Transfer7.9Kdoi:10.1016/j.jqsrt.2017.06.038

The HITRAN database is a compilation of molecular spectroscopic parameters. It was established in the early 1970s and is used by various computer codes to predict and simulate the transmission and emission of light in gaseous media (with an emphasis on terrestrial and planetary atmospheres). The HITRAN compilation is composed of five major components: the line-by-line spectroscopic parameters required for high-resolution radiative-transfer codes, experimental infrared absorption cross-sections (for molecules where it is not yet feasible for representation in a line-by-line form), collision-induced absorption data, aerosol indices of refraction, and general tables (including partition sums) that apply globally to the data. This paper describes the contents of the 2020 quadrennial edition of HITRAN. The HITRAN2020 edition takes advantage of recent experimental and theoretical data that were meticulously validated, in particular, against laboratory and atmospheric spectra. The new edition replaces the previous HITRAN edition of 2016 (including its updates during the intervening years). All five components of HITRAN have undergone major updates. In particular, the extent of the updates in the HITRAN2020 edition range from updating a few lines of specific molecules to complete replacements of the lists, and also the introduction of additional isotopologues and new (to HITRAN) molecules: SO, CH3F, GeH4, CS2, CH3I and NF3. Many new vibrational bands were added, extending the spectral coverage and completeness of the line lists. Also, the accuracy of the parameters for major atmospheric absorbers has been increased substantially, often featuring sub-percent uncertainties. Broadening parameters associated with the ambient pressure of water vapor were introduced to HITRAN for the first time and are now available for several molecules. The HITRAN2020 edition continues to take advantage of the relational structure and efficient interface available at www.hitran.org and the HITRAN Application Programming Interface (HAPI). The functionality of both tools has been extended for the new edition.

Bounding the role of black carbon in the climate system: A scientific assessment
Tami C. Bond, Sarah J. Doherty, D. W. Fahey, Piers Forster +4 more
2013· Journal of Geophysical Research Atmospheres6.7Kdoi:10.1002/jgrd.50171

Abstract Black carbon aerosol plays a unique and important role in Earth's climate system. Black carbon is a type of carbonaceous material with a unique combination of physical properties. This assessment provides an evaluation of black‐carbon climate forcing that is comprehensive in its inclusion of all known and relevant processes and that is quantitative in providing best estimates and uncertainties of the main forcing terms: direct solar absorption; influence on liquid, mixed phase, and ice clouds; and deposition on snow and ice. These effects are calculated with climate models, but when possible, they are evaluated with both microphysical measurements and field observations. Predominant sources are combustion related, namely, fossil fuels for transportation, solid fuels for industrial and residential uses, and open burning of biomass. Total global emissions of black carbon using bottom‐up inventory methods are 7500 Gg yr −1 in the year 2000 with an uncertainty range of 2000 to 29000. However, global atmospheric absorption attributable to black carbon is too low in many models and should be increased by a factor of almost 3. After this scaling, the best estimate for the industrial‐era (1750 to 2005) direct radiative forcing of atmospheric black carbon is +0.71 W m −2 with 90% uncertainty bounds of (+0.08, +1.27) W m −2 . Total direct forcing by all black carbon sources, without subtracting the preindustrial background, is estimated as +0.88 (+0.17, +1.48) W m −2 . Direct radiative forcing alone does not capture important rapid adjustment mechanisms. A framework is described and used for quantifying climate forcings, including rapid adjustments. The best estimate of industrial‐era climate forcing of black carbon through all forcing mechanisms, including clouds and cryosphere forcing, is +1.1 W m −2 with 90% uncertainty bounds of +0.17 to +2.1 W m −2 . Thus, there is a very high probability that black carbon emissions, independent of co‐emitted species, have a positive forcing and warm the climate. We estimate that black carbon, with a total climate forcing of +1.1 W m −2 , is the second most important human emission in terms of its climate forcing in the present‐day atmosphere; only carbon dioxide is estimated to have a greater forcing. Sources that emit black carbon also emit other short‐lived species that may either cool or warm climate. Climate forcings from co‐emitted species are estimated and used in the framework described herein. When the principal effects of short‐lived co‐emissions, including cooling agents such as sulfur dioxide, are included in net forcing, energy‐related sources (fossil fuel and biofuel) have an industrial‐era climate forcing of +0.22 (−0.50 to +1.08) W m −2 during the first year after emission. For a few of these sources, such as diesel engines and possibly residential biofuels, warming is strong enough that eliminating all short‐lived emissions from these sources would reduce net climate forcing (i.e., produce cooling). When open burning emissions, which emit high levels of organic matter, are included in the total, the best estimate of net industrial‐era climate forcing by all short‐lived species from black‐carbon‐rich sources becomes slightly negative (−0.06 W m −2 with 90% uncertainty bounds of −1.45 to +1.29 W m −2 ). The uncertainties in net climate forcing from black‐carbon‐rich sources are substantial, largely due to lack of knowledge about cloud interactions with both black carbon and co‐emitted organic carbon. In prioritizing potential black‐carbon mitigation actions, non‐science factors, such as technical feasibility, costs, policy design, and implementation feasibility play important roles. The major sources of black carbon are presently in different stages with regard to the feasibility for near‐term mitigation. This assessment, by evaluating the large number and complexity of the associated physical and radiative processes in black‐carbon climate forcing, sets a baseline from which to improve future climate forcing estimates.

The Shared Socioeconomic Pathways and their energy, land use, and greenhouse gas emissions implications: An overview
Keywan Riahi, Detlef P. van Vuuren, Elmar Kriegler, Jae Edmonds +4 more
2016· Global Environmental Change6.4Kdoi:10.1016/j.gloenvcha.2016.05.009

This paper presents the overview of the Shared Socioeconomic Pathways (SSPs) and their energy, land use, and emissions implications. The SSPs are part of a new scenario framework, established by the climate change research community in order to facilitate the integrated analysis of future climate impacts, vulnerabilities, adaptation, and mitigation. The pathways were developed over the last years as a joint community effort and describe plausible major global developments that together would lead in the future to different challenges for mitigation and adaptation to climate change. The SSPs are based on five narratives describing alternative socio-economic developments, including sustainable development, regional rivalry, inequality, fossil-fueled development, and middle-of-the-road development. The long-term demographic and economic projections of the SSPs depict a wide uncertainty range consistent with the scenario literature. A multi-model approach was used for the elaboration of the energy, land-use and the emissions trajectories of SSP-based scenarios. The baseline scenarios lead to global energy consumption of 400–1200 EJ in 2100, and feature vastly different land-use dynamics, ranging from a possible reduction in cropland area up to a massive expansion by more than 700 million hectares by 2100. The associated annual CO2 emissions of the baseline scenarios range from about 25 GtCO2 to more than 120 GtCO2 per year by 2100. With respect to mitigation, we find that associated costs strongly depend on three factors: (1) the policy assumptions, (2) the socio-economic narrative, and (3) the stringency of the target. The carbon price for reaching the target of 2.6 W/m2 that is consistent with a temperature change limit of 2 °C, differs in our analysis thus by about a factor of three across the SSP marker scenarios. Moreover, many models could not reach this target from the SSPs with high mitigation challenges. While the SSPs were designed to represent different mitigation and adaptation challenges, the resulting narratives and quantifications span a wide range of different futures broadly representative of the current literature. This allows their subsequent use and development in new assessments and research projects. Critical next steps for the community scenario process will, among others, involve regional and sectoral extensions, further elaboration of the adaptation and impacts dimension, as well as employing the SSP scenarios with the new generation of earth system models as part of the 6th climate model intercomparison project (CMIP6).

Review of Particle Physics
J. Beringer, J-F. Arguin, R. M. Barnett, K. Copic +4 more
2012· Physical review. D. Particles, fields, gravitation, and cosmology/Physical review. D, Particles, fields, gravitation, and cosmology6.0Kdoi:10.1103/physrevd.86.010001

This biennial Review summarizes much of particle physics. Using data from previous editions, plus 2658 new measurements from 644 papers, we list, evaluate, and average measured properties of gauge bosons, leptons, quarks, mesons, and baryons. We summarize searches for hypothetical particles such as Higgs bosons, heavy neutrinos, and supersymmetric particles. All the particle properties and search limits are listed in Summary Tables. We also give numerous tables, figures, formulae, and reviews of topics such as the Standard Model, particle detectors, probability, and statistics. Among the 112 reviews are many that are new or heavily revised including those on Heavy-Quark and Soft-Collinear Effective Theory, Neutrino Cross Section Measurements, Monte Carlo Event Generators, Lattice QCD, Heavy Quarkonium Spectroscopy, Top Quark, Dark Matter, ${V}_{\mathit{cb}}$ ${V}_{\mathit{ub}}$, Quantum Chromodynamics, High-Energy Collider Parameters, Astrophysical Constants, Cosmological Parameters, and Dark Matter.A booklet is available containing the Summary Tables and abbreviated versions of some of the other sections of this full Review. All tables, listings, and reviews (and errata) are also available on the Particle Data Group website: http://pdg.lbl.gov/.The 2012 edition of Review of Particle Physics is published for the Particle Data Group as article 010001 in volume 86 of Physical Review D.This edition should be cited as: J. Beringer et al. (Particle Data Group), Phys. Rev. D 86, 010001 (2012).

Electrochemical Energy Storage for Green Grid
Zhenguo Yang, Jianlu Zhang, Michael Kintner‐Meyer, Xiaochuan Lu +3 more
2011· Chemical Reviews5.2Kdoi:10.1021/cr100290v

ADVERTISEMENT RETURN TO ISSUEPREVReviewNEXTElectrochemical Energy Storage for Green GridZhenguo Yang*, Jianlu Zhang, Michael C. W. Kintner-Meyer, Xiaochuan Lu, Daiwon Choi, John P. Lemmon, and Jun LiuView Author Information Pacific Northwest National Laboratory, Richland, Washington 99352, United States *E-mail: [email protected]. Telephone: 509 375 3756. Fax: 509 375 2186.Cite this: Chem. Rev. 2011, 111, 5, 3577–3613Publication Date (Web):March 4, 2011Publication History Received1 September 2010Published online4 March 2011Published inissue 11 May 2011https://pubs.acs.org/doi/10.1021/cr100290vhttps://doi.org/10.1021/cr100290vreview-articleACS PublicationsCopyright © 2011 American Chemical SocietyRequest reuse permissionsArticle Views57884Altmetric-Citations4255LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose SUBJECTS:Batteries,Electrochemical cells,Electrodes,Electrolytes,Membranes Get e-Alerts

The Scenario Model Intercomparison Project (ScenarioMIP) for CMIP6
Brian C. O’Neill, Claudia Tebaldi, Detlef P. van Vuuren, Veronika Eyring +4 more
2016· Geoscientific model development4.8Kdoi:10.5194/gmd-9-3461-2016

Abstract. Projections of future climate change play a fundamental role in improving understanding of the climate system as well as characterizing societal risks and response options. The Scenario Model Intercomparison Project (ScenarioMIP) is the primary activity within Phase 6 of the Coupled Model Intercomparison Project (CMIP6) that will provide multi-model climate projections based on alternative scenarios of future emissions and land use changes produced with integrated assessment models. In this paper, we describe ScenarioMIP's objectives, experimental design, and its relation to other activities within CMIP6. The ScenarioMIP design is one component of a larger scenario process that aims to facilitate a wide range of integrated studies across the climate science, integrated assessment modeling, and impacts, adaptation, and vulnerability communities, and will form an important part of the evidence base in the forthcoming Intergovernmental Panel on Climate Change (IPCC) assessments. At the same time, it will provide the basis for investigating a number of targeted science and policy questions that are especially relevant to scenario-based analysis, including the role of specific forcings such as land use and aerosols, the effect of a peak and decline in forcing, the consequences of scenarios that limit warming to below 2 °C, the relative contributions to uncertainty from scenarios, climate models, and internal variability, and long-term climate system outcomes beyond the 21st century. To serve this wide range of scientific communities and address these questions, a design has been identified consisting of eight alternative 21st century scenarios plus one large initial condition ensemble and a set of long-term extensions, divided into two tiers defined by relative priority. Some of these scenarios will also provide a basis for variants planned to be run in other CMIP6-Endorsed MIPs to investigate questions related to specific forcings. Harmonized, spatially explicit emissions and land use scenarios generated with integrated assessment models will be provided to participating climate modeling groups by late 2016, with the climate model simulations run within the 2017–2018 time frame, and output from the climate model projections made available and analyses performed over the 2018–2020 period.

Lithium metal anodes for rechargeable batteries
Wu Xu, Jiulin Wang, Fei Ding, Xilin Chen +3 more
2013· Energy & Environmental Science4.6Kdoi:10.1039/c3ee40795k

Lithium (Li) metal is an ideal anode material for rechargeable batteries due to its extremely high theoretical specific capacity (3860 mA h g−1), low density (0.59 g cm−3) and the lowest negative electrochemical potential (−3.040 V vs. the standard hydrogen electrode). Unfortunately, uncontrollable dendritic Li growth and limited Coulombic efficiency during Li deposition/stripping inherent in these batteries have prevented their practical applications over the past 40 years. With the emergence of post-Li-ion batteries, safe and efficient operation of Li metal anodes has become an enabling technology which may determine the fate of several promising candidates for the next generation energy storage systems, including rechargeable Li–air batteries, Li–S batteries, and Li metal batteries which utilize intercalation compounds as cathodes. In this paper, various factors that affect the morphology and Coulombic efficiency of Li metal anodes have been analyzed. Technologies utilized to characterize the morphology of Li deposition and the results obtained by modelling of Li dendrite growth have also been reviewed. Finally, recent development and urgent need in this field are discussed.

Sharing and community curation of mass spectrometry data with Global Natural Products Social Molecular Networking
Mingxun Wang, Jeremy Carver, Vanessa V. Phelan, Laura M. Sanchez +4 more
2016· Nature Biotechnology4.5Kdoi:10.1038/nbt.3597

The potential of the diverse chemistries present in natural products (NP) for biotechnology and medicine remains untapped because NP databases are not searchable with raw data and the NP community has no way to share data other than in published papers. Although mass spectrometry (MS) techniques are well-suited to high-throughput characterization of NP, there is a pressing need for an infrastructure to enable sharing and curation of data. We present Global Natural Products Social Molecular Networking (GNPS; http://gnps.ucsd.edu), an open-access knowledge base for community-wide organization and sharing of raw, processed or identified tandem mass (MS/MS) spectrometry data. In GNPS, crowdsourced curation of freely available community-wide reference MS libraries will underpin improved annotations. Data-driven social-networking should facilitate identification of spectra and foster collaborations. We also introduce the concept of 'living data' through continuous reanalysis of deposited data.

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
Thomas D. Kühne, Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin +4 more
2020· The Journal of Chemical Physics4.0Kdoi:10.1063/5.0007045

CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-the-art ab initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post-Hartree-Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension.

Climate Forcing by Anthropogenic Aerosols
Robert J. Charlson, Stephen E. Schwartz, J.M. Hales, R. D. Cess +3 more
1992· Science3.8Kdoi:10.1126/science.255.5043.423

Although long considered to be of marginal importance to global climate change, tropospheric aerosol contributes substantially to radiative forcing, and anthropogenic sulfate aerosol in particular has imposed a major perturbation to this forcing. Both the direct scattering of short-wavelength solar radiation and the modification of the shortwave reflective properties of clouds by sulfate aerosol particles increase planetary albedo, thereby exerting a cooling influence on the planet. Current climate forcing due to anthropogenic sulfate is estimated to be –1 to –2 watts per square meter, globally averaged. This perturbation is comparable in magnitude to current anthropogenic greenhouse gas forcing but opposite in sign. Thus, the aerosol forcing has likely offset global greenhouse warming to a substantial degree. However, differences in geographical and seasonal distributions of these forcings preclude any simple compensation. Aerosol effects must be taken into account in evaluating anthropogenic influences on past, current, and projected future climate and in formulating policy regarding controls on emission of greenhouse gases and sulfur dioxide. Resolution of such policy issues requires integrated research on the magnitude and geographical distribution of aerosol climate forcing and on the controlling chemical and physical processes.

The RCP greenhouse gas concentrations and their extensions from 1765 to 2300
Malte Meinshausen, Steven J. Smith, Katherine Calvin, J. S. Daniel +4 more
2011· Climatic Change3.8Kdoi:10.1007/s10584-011-0156-z

We present the greenhouse gas concentrations for the Representative Concentration Pathways (RCPs) and their extensions beyond 2100, the Extended Concentration Pathways (ECPs). These projections include all major anthropogenic greenhouse gases and are a result of a multi-year effort to produce new scenarios for climate change research. We combine a suite of atmospheric concentration observations and emissions estimates for greenhouse gases (GHGs) through the historical period (1750–2005) with harmonized emissions projected by four different Integrated Assessment Models for 2005–2100. As concentrations are somewhat dependent on the future climate itself (due to climate feedbacks in the carbon and other gas cycles), we emulate median response characteristics of models assessed in the IPCC Fourth Assessment Report using the reduced-complexity carbon cycle climate model MAGICC6. Projected ‘best-estimate’ global-mean surface temperature increases (using inter alia a climate sensitivity of 3°C) range from 1.5°C by 2100 for the lowest of the four RCPs, called both RCP3-PD and RCP2.6, to 4.5°C for the highest one, RCP8.5, relative to pre-industrial levels. Beyond 2100, we present the ECPs that are simple extensions of the RCPs, based on the assumption of either smoothly stabilizing concentrations or constant emissions: For example, the lower RCP2.6 pathway represents a strong mitigation scenario and is extended by assuming constant emissions after 2100 (including net negative CO2 emissions), leading to CO2 concentrations returning to 360 ppm by 2300. We also present the GHG concentrations for one supplementary extension, which illustrates the stringent emissions implications of attempting to go back to ECP4.5 concentration levels by 2250 after emissions during the 21st century followed the higher RCP6 scenario. Corresponding radiative forcing values are presented for the RCP and ECPs.

The Community Climate System Model Version 4
Peter R. Gent, Gökhan Danabasoglu, Leo J. Donner, Marika M. Holland +4 more
2011· Journal of Climate3.3Kdoi:10.1175/2011jcli4083.1

The fourth version of the Community Climate System Model (CCSM4) was recently completed and released to the climate community. This paper describes developments to all CCSM components, and documents fully coupled preindustrial control runs compared to the previous version, CCSM3. Using the standard atmosphere and land resolution of 1° results in the sea surface temperature biases in the major upwelling regions being comparable to the 1.4°-resolution CCSM3. Two changes to the deep convection scheme in the atmosphere component result in CCSM4 producing El Niño–Southern Oscillation variability with a much more realistic frequency distribution than in CCSM3, although the amplitude is too large compared to observations. These changes also improve the Madden–Julian oscillation and the frequency distribution of tropical precipitation. A new overflow parameterization in the ocean component leads to an improved simulation of the Gulf Stream path and the North Atlantic Ocean meridional overturning circulation. Changes to the CCSM4 land component lead to a much improved annual cycle of water storage, especially in the tropics. The CCSM4 sea ice component uses much more realistic albedos than CCSM3, and for several reasons the Arctic sea ice concentration is improved in CCSM4. An ensemble of twentieth-century simulations produces a good match to the observed September Arctic sea ice extent from 1979 to 2005. The CCSM4 ensemble mean increase in globally averaged surface temperature between 1850 and 2005 is larger than the observed increase by about 0.4°C. This is consistent with the fact that CCSM4 does not include a representation of the indirect effects of aerosols, although other factors may come into play. The CCSM4 still has significant biases, such as the mean precipitation distribution in the tropical Pacific Ocean, too much low cloud in the Arctic, and the latitudinal distributions of shortwave and longwave cloud forcings.

The Community Earth System Model Version 2 (CESM2)
Gökhan Danabasoglu, Jean‐François Lamarque, Julio T. Bacmeister, David A. Bailey +4 more
2020· Journal of Advances in Modeling Earth Systems3.2Kdoi:10.1029/2019ms001916

Abstract An overview of the Community Earth System Model Version 2 (CESM2) is provided, including a discussion of the challenges encountered during its development and how they were addressed. In addition, an evaluation of a pair of CESM2 long preindustrial control and historical ensemble simulations is presented. These simulations were performed using the nominal 1° horizontal resolution configuration of the coupled model with both the “low‐top” (40 km, with limited chemistry) and “high‐top” (130 km, with comprehensive chemistry) versions of the atmospheric component. CESM2 contains many substantial science and infrastructure improvements and new capabilities since its previous major release, CESM1, resulting in improved historical simulations in comparison to CESM1 and available observations. These include major reductions in low‐latitude precipitation and shortwave cloud forcing biases; better representation of the Madden‐Julian Oscillation; better El Niño‐Southern Oscillation‐related teleconnections; and a global land carbon accumulation trend that agrees well with observationally based estimates. Most tropospheric and surface features of the low‐ and high‐top simulations are very similar to each other, so these improvements are present in both configurations. CESM2 has an equilibrium climate sensitivity of 5.1–5.3 °C, larger than in CESM1, primarily due to a combination of relatively small changes to cloud microphysics and boundary layer parameters. In contrast, CESM2's transient climate response of 1.9–2.0 °C is comparable to that of CESM1. The model outputs from these and many other simulations are available to the research community, and they represent CESM2's contributions to the Coupled Model Intercomparison Project Phase 6.

Basis Set Exchange:  A Community Database for Computational Sciences
Karen Schuchardt, Brett Didier, Todd Elsethagen, Lisong Sun +4 more
2007· Journal of Chemical Information and Modeling3.1Kdoi:10.1021/ci600510j

Basis sets are some of the most important input data for computational models in the chemistry, materials, biology, and other science domains that utilize computational quantum mechanics methods. Providing a shared, Web-accessible environment where researchers can not only download basis sets in their required format but browse the data, contribute new basis sets, and ultimately curate and manage the data as a community will facilitate growth of this resource and encourage sharing both data and knowledge. We describe the Basis Set Exchange (BSE), a Web portal that provides advanced browsing and download capabilities, facilities for contributing basis set data, and an environment that incorporates tools to foster development and interaction of communities. The BSE leverages and enables continued development of the basis set library originally assembled at the Environmental Molecular Sciences Laboratory.

Multi-omics of the gut microbial ecosystem in inflammatory bowel diseases
Jason Lloyd‐Price, Cesar Arze, Ashwin N. Ananthakrishnan, Melanie Schirmer +4 more
2019· Nature3.1Kdoi:10.1038/s41586-019-1237-9

Inflammatory bowel diseases, which include Crohn's disease and ulcerative colitis, affect several million individuals worldwide. Crohn's disease and ulcerative colitis are complex diseases that are heterogeneous at the clinical, immunological, molecular, genetic, and microbial levels. Individual contributing factors have been the focus of extensive research. As part of the Integrative Human Microbiome Project (HMP2 or iHMP), we followed 132 subjects for one year each to generate integrated longitudinal molecular profiles of host and microbial activity during disease (up to 24 time points each; in total 2,965 stool, biopsy, and blood specimens). Here we present the results, which provide a comprehensive view of functional dysbiosis in the gut microbiome during inflammatory bowel disease activity. We demonstrate a characteristic increase in facultative anaerobes at the expense of obligate anaerobes, as well as molecular disruptions in microbial transcription (for example, among clostridia), metabolite pools (acylcarnitines, bile acids, and short-chain fatty acids), and levels of antibodies in host serum. Periods of disease activity were also marked by increases in temporal variability, with characteristic taxonomic, functional, and biochemical shifts. Finally, integrative analysis identified microbial, biochemical, and host factors central to this dysregulation. The study's infrastructure resources, results, and data, which are available through the Inflammatory Bowel Disease Multi'omics Database ( http://ibdmdb.org ), provide the most comprehensive description to date of host and microbial activities in inflammatory bowel diseases.

Graphene Based Electrochemical Sensors and Biosensors: A Review
Yuyan Shao, Jun Wang, Hong Wu, Jun Liu +2 more
2010· Electroanalysis3.1Kdoi:10.1002/elan.200900571

Abstract Graphene, emerging as a true 2‐dimensional material, has received increasing attention due to its unique physicochemical properties (high surface area, excellent conductivity, high mechanical strength, and ease of functionalization and mass production). This article selectively reviews recent advances in graphene‐based electrochemical sensors and biosensors. In particular, graphene for direct electrochemistry of enzyme, its electrocatalytic activity toward small biomolecules (hydrogen peroxide, NADH, dopamine, etc.), and graphene‐based enzyme biosensors have been summarized in more detail; Graphene‐based DNA sensing and environmental analysis have been discussed. Future perspectives in this rapidly developing field are also discussed.

A communal catalogue reveals Earth’s multiscale microbial diversity
Luke Thompson, Jon G. Sanders, Daniel McDonald, Amnon Amir +4 more
2017· Nature2.9Kdoi:10.1038/nature24621

Our growing awareness of the microbial world's importance and diversity contrasts starkly with our limited understanding of its fundamental structure. Despite recent advances in DNA sequencing, a lack of standardized protocols and common analytical frameworks impedes comparisons among studies, hindering the development of global inferences about microbial life on Earth. Here we present a meta-analysis of microbial community samples collected by hundreds of researchers for the Earth Microbiome Project. Coordinated protocols and new analytical methods, particularly the use of exact sequences instead of clustered operational taxonomic units, enable bacterial and archaeal ribosomal RNA gene sequences to be followed across multiple studies and allow us to explore patterns of diversity at an unprecedented scale. The result is both a reference database giving global context to DNA sequence data and a framework for incorporating data from future studies, fostering increasingly complete characterization of Earth's microbial diversity.

The Community Earth System Model: A Framework for Collaborative Research
James W. Hurrell, Marika M. Holland, P. R. Gent, S. J. Ghan +4 more
2013· Bulletin of the American Meteorological Society2.8Kdoi:10.1175/bams-d-12-00121.1

By simulating biogeochemical cycles, the Greenland ice sheet, and more-with reach to the lower thermosphere-this system gives the research community a flexible, state-of-thescience tool for understanding climate variability and change.