Institution
Pacific Northwest National Laboratory
Facility•Richland, Washington, United States•
About: Pacific Northwest National Laboratory is a facility organization based out in Richland, Washington, United States. It is known for research contribution in the topics: Catalysis & Aerosol. The organization has 11581 authors who have published 27934 publications receiving 1120489 citations. The organization is also known as: PNL & PNNL.
Topics: Catalysis, Aerosol, Mass spectrometry, Ion, Adsorption
Papers published on a yearly basis
Papers
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TL;DR: In this paper, a systematic study of the basis sets required to obtain accurate correlated values for the static dipole (α1), quadrupole(α2), and octopole (β) polarizabilities and the hyperpolarizability (γ) of the rare gas atoms He, Ne, and Ar were presented.
Abstract: An accurate description of the electrical properties of atoms and molecules is critical for quantitative predictions of the nonlinear properties of molecules and of long‐range atomic and molecular interactions between both neutral and charged species. We report a systematic study of the basis sets required to obtain accurate correlated values for the static dipole (α1), quadrupole (α2), and octopole (α3) polarizabilities and the hyperpolarizability (γ) of the rare gas atoms He, Ne, and Ar. Several methods of correlation treatment were examined, including various orders of Moller–Plesset perturbation theory (MP2, MP3, MP4), coupled‐cluster theory with and without perturbative treatment of triple excitations [CCSD, CCSD(T)], and singles and doubles configuration interaction (CISD). All of the basis sets considered here were constructed by adding even‐tempered sets of diffuse functions to the correlation consistent basis sets of Dunning and co‐workers. With multiply‐augmented sets we find that the electrical properties of the rare gas atoms converge smoothly to values that are in excellent agreement with the available experimental data and/or previously computed results. As a further test of the basis sets presented here, the dipole polarizabilities of the F− and Cl− anions and of the HCl and N2 molecules are also reported.
2,376 citations
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University of California, San Diego1, University of Montana2, Stanford University3, Scripps Institution of Oceanography4, National Autonomous University of Mexico5, Salk Institute for Biological Studies6, San Diego State University7, Strathclyde Institute of Pharmacy and Biomedical Sciences8, Lawrence Berkeley National Laboratory9, Harvard University10, University of Rennes11, University of Minnesota12, University of Lorraine13, Technical University of Denmark14, University of California, Los Angeles15, J. Craig Venter Institute16, University of Washington17, ETH Zurich18, University of Illinois at Chicago19, National Sun Yat-sen University20, Academia Sinica21, University of Münster22, Victoria University of Wellington23, University of North Carolina at Chapel Hill24, Indiana University25, Smithsonian Tropical Research Institute26, University of São Paulo27, Federal University of Mato Grosso do Sul28, University of Notre Dame29, University of California, Santa Cruz30, Oregon State University31, University of California, Berkeley32, Florida International University33, University of Hawaii at Manoa34, University of Geneva35, Institut de Chimie des Substances Naturelles36, Pacific Northwest National Laboratory37, National Institutes of Health38, Chinese Academy of Sciences39
TL;DR: In GNPS, crowdsourced curation of freely available community-wide reference MS libraries will underpin improved annotations and data-driven social-networking should facilitate identification of spectra and foster collaborations.
Abstract: 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.
2,365 citations
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National Center for Atmospheric Research1, Pacific Northwest National Laboratory2, University of Toronto3, Los Alamos National Laboratory4, Cornell University5, University of Wisconsin-Madison6, Lawrence Livermore National Laboratory7, Lawrence Berkeley National Laboratory8, Oak Ridge National Laboratory9, University of Calgary10
TL;DR: The Community Earth System Model (CESM) as discussed by the authors is a community tool used to investigate a diverse set of Earth system interactions across multiple time and space scales, including biogeochemical cycles, a variety of atmospheric chemistry options, the Greenland Ice Sheet, and an atmosphere that extends to the lower thermosphere.
Abstract: The Community Earth System Model (CESM) is a flexible and extensible community tool used to investigate a diverse set of Earth system interactions across multiple time and space scales. This global coupled model significantly extends its predecessor, the Community Climate System Model, by incorporating new Earth system simulation capabilities. These comprise the ability to simulate biogeochemical cycles, including those of carbon and nitrogen, a variety of atmospheric chemistry options, the Greenland Ice Sheet, and an atmosphere that extends to the lower thermosphere. These and other new model capabilities are enabling investigations into a wide range of pressing scientific questions, providing new foresight into possible future climates and increasing our collective knowledge about the behavior and interactions of the Earth system. Simulations with numerous configurations of the CESM have been provided to phase 5 of the Coupled Model Intercomparison Project (CMIP5) and are being analyzed by the broad com...
2,075 citations
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TL;DR: It is timely to summarize the polymeric systems that undergo sol-gel transitions, particularly due to temperature, with emphasis on the underlying transition mechanisms and potential delivery aspects.
2,048 citations
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TL;DR: In this paper, the authors demonstrate a highly reversible zinc/manganese oxide system in which optimal mild aqueous ZnSO4-based solution is used as the electrolyte, and nanofibres of a manganese oxide phase, α-MnO2, are used as a cathode.
Abstract: Rechargeable aqueous batteries such as alkaline zinc/manganese oxide batteries are highly desirable for large-scale energy storage owing to their low cost and high safety; however, cycling stability is a major issue for their applications. Here we demonstrate a highly reversible zinc/manganese oxide system in which optimal mild aqueous ZnSO4-based solution is used as the electrolyte, and nanofibres of a manganese oxide phase, α-MnO2, are used as the cathode. We show that a chemical conversion reaction mechanism between α-MnO2 and H+ is mainly responsible for the good performance of the system. This includes an operating voltage of 1.44 V, a capacity of 285 mAh g−1 (MnO2), and capacity retention of 92% over 5,000 cycles. The Zn metal anode also shows high stability. This finding opens new opportunities for the development of low-cost, high-performance rechargeable aqueous batteries. Rechargeable aqueous batteries are attractive owing to their relatively low cost and safety. Here the authors report an aqueous zinc/manganese oxide battery that operates via a conversion reaction mechanism and exhibits a long-term cycling stability.
1,965 citations
Authors
Showing all 11848 results
Name | H-index | Papers | Citations |
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Yi Cui | 220 | 1015 | 199725 |
Derek R. Lovley | 168 | 582 | 95315 |
Xiaoyuan Chen | 149 | 994 | 89870 |
Richard D. Smith | 140 | 1180 | 79758 |
Taeghwan Hyeon | 139 | 563 | 75814 |
Jun Liu | 138 | 616 | 77099 |
Federico Capasso | 134 | 1189 | 76957 |
Jillian F. Banfield | 127 | 562 | 60687 |
Mary M. Horowitz | 127 | 557 | 56539 |
Frederick R. Appelbaum | 127 | 677 | 66632 |
Matthew Jones | 125 | 1161 | 96909 |
Rainer Storb | 123 | 905 | 58780 |
Zhifeng Ren | 122 | 695 | 71212 |
Wei Chen | 122 | 1946 | 89460 |
Thomas E. Mallouk | 122 | 549 | 52593 |