Institution
Washington State University Tri-Cities
Education•Richland, Washington, United States•
About: Washington State University Tri-Cities is a education organization based out in Richland, Washington, United States. It is known for research contribution in the topics: Teaching method & Fermentation. The organization has 316 authors who have published 480 publications receiving 15697 citations. The organization is also known as: WSU Tri-Cities.
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TL;DR: In this paper, correlation consistent and augmented correlation consistent basis sets for the third row main group atoms gallium through krypton were determined for the gallium atom, and the results showed good convergence to an apparent complete basis set limit.
Abstract: Valence correlation consistent and augmented correlation consistent basis sets have been determined for the third row, main group atoms gallium through krypton. The methodology, originally developed for the first row atoms, was first applied to the selenium atom, resulting in the expected natural groupings of correlation functions (although higher angular momentum functions tend to be relatively more important for the third row atoms as they were for the second row atoms). After testing the generality of the conclusions for the gallium atom, the procedure was used to generate correlation consistent basis sets for all of the atoms gallium through krypton. The correlation consistent basis sets for the third row main group atoms are as follows: cc-pVDZ: (14s11p6d)/[5s4p2d]; cc-pVTZ: (20s13p9d1f )/[6s5p3d1f]; cc-pVQZ: (21s16p12d2 f1g)/[7s6p4d2 f1g]; cc-pV5Z: (26s17p13d3f2g1h)/[8s7p5d3f2g1h]. Augmented sets were obtained by adding diffuse functions to the above sets (one for each angular momentum present in the set), with the exponents of the additional functions optimized in calculations on the atomic anions. Test calculations on the atoms as well as selected molecules with the new basis sets show good convergence to an apparent complete basis set limit.
2,164 citations
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Pacific Northwest National Laboratory1, University of Alabama2, University of Notre Dame3, Yale University4, Argonne National Laboratory5, Washington State University Tri-Cities6, Lawrence Berkeley National Laboratory7, University of Texas at Austin8, United States Department of Energy9, Stevens Institute of Technology10, Johns Hopkins University11, University of Southern California12, Ohio State University13, Columbia University14, Brookhaven National Laboratory15, Rutgers University16, University of California, Irvine17, Georgia Institute of Technology18, Stanford University19, University of California, Davis20, Massachusetts Institute of Technology21, Purdue University22
TL;DR: Chemical Science Division, Pacific Northwest National Laboratory, P.O. Box 999, Richland, Washington 99352; Department of Chemistry, ShelbyHall, University of Alabama, Box 870336, Tuscaloosa, Alabama 35487-0336; Notre Dame Radiation Laboratory, Universityof Notre Dame,Notre Dame, Indiana 46556.
Abstract: Chemical Science Division, Pacific Northwest National Laboratory, P.O. Box 999, Richland, Washington 99352; Department of Chemistry, ShelbyHall, University of Alabama, Box 870336, Tuscaloosa, Alabama 35487-0336; Notre Dame Radiation Laboratory, University of Notre Dame,Notre Dame, Indiana 46556; Department of Chemistry, Yale University, P.O. Box 208107, New Haven, Connecticut 0520-8107; Argonne NationalLaboratory, 9700 South Cass Avenue, Argonne, Illinois 60439; Department of Computer Science and Department of Physics, 2710 University Drive,Washington State University, Richland, Washington 99352-1671; Lawrence Berkeley National Laboratory, 1 Cyclotron Road Mailstop 1-0472,Berkeley, California 94720; Department of Chemistry and Biochemistry, University of Texas at Austin, 1 University Station A5300,Austin, Texas 78712; Office of Basic Energy Sciences, U.S. Department of Energy, SC-141/Germantown Building, 1000 Independence Avenue,S.W., Washington, D.C. 20585-1290; Department of Physics and Engineering Physics, Stevens Institute of Technology, Castle Point on Hudson,Hoboken, New Jersey 07030; Department of Chemistry, Johns Hopkins University, 34th and Charles Streets, Baltimore, Maryland 21218;Department of Chemistry, University of Southern California, Los Angeles, California 90089-1062; Department of Chemistry, The Ohio StateUniversity, 100 West 18th Avenue, Columbus, Ohio 43210-1185; Department of Chemistry, Columbia University, Box 3107, Havemeyer Hall,New York, New York 10027; Department of Chemistry, University of Pittsburgh, Parkman Avenue and University Drive,Pittsburgh, Pennsylvania 15260; Chemistry Department, Brookhaven National Laboratory, Upton, New York 11973-5000; Department of Physics andAstronomy, Rutgers, The State University of New Jersey, 136 Frelinghuysen Road, Piscataway, New Jersey 08854-8019; Department of Chemistry,516 Rowland Hall, University of California, Irvine, Irvine, California 92697-2025; Stanford Synchrotron Radiation Laboratory, Stanford LinearAccelerator Center, 2575 Sand Hill Road, Mail Stop 69, Menlo Park, California 94025; School of Chemistry and Biochemistry, Georgia Institute ofTechnology, 770 State Street, Atlanta, Georgia 30332-0400; Geology Department, University of California, Davis, One Shields Avenue,Davis, California 95616-8605; Department of Chemistry, Massachusetts Institute of Technology, 77 Massachusetts Avenue,Cambridge, Massachusetts 02139-4307; Department of Chemistry, Purdue University, 560 Oval Drive, West Lafayette, Indiana 47907-2084Received July 23, 2004
534 citations
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TL;DR: The 2D- to-3D structural transition observed at B20, reminiscent of the ring-to-fullerene transition at C20 in carbon clusters, suggests it may be considered as the embryo of the thinnest single-walled boron nanotubes.
Abstract: Experimental and computational simulations revealed that boron clusters, which favor planar (2D) structures up to 18 atoms, prefer 3D structures beginning at 20 atoms. Using global optimization methods, we found that the B20 neutral cluster has a double-ring tubular structure with a diameter of 5.2 A. For the B(-)20 anion, the tubular structure is shown to be isoenergetic to 2D structures, which were observed and confirmed by photoelectron spectroscopy. The 2D-to-3D structural transition observed at B20, reminiscent of the ring-to-fullerene transition at C20 in carbon clusters, suggests it may be considered as the embryo of the thinnest single-walled boron nanotubes.
461 citations
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TL;DR: In this article, it is shown that the content of TQM is capable of producing a cost- or differentiation-based advantage, and that the tacitness and complexity that are inherent in the process of total quality management have the potential to generate the barriers to imitation that are necessary for sustainability.
453 citations
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TL;DR: To study the characteristics of molecular damage induced by ionizing radiation at the DNA level, Monte Carlo track simulation of energetic electrons and ions in liquid water, a canonical model of B-DNA, and a comprehensive classification of DNA damage in terms of the origin and complexity of damage were used to calculate the frequencies of simple and complex strand breaks.
Abstract: Nikjoo, H., O'Neill, P., Wilson, W. E. and Goodhead, D. T. Computational Approach for Determining the Spectrum of DNA Damage Induced by Ionizing Radiation. Radiat. Res. 156, 577–583 (2001). To study the characteristics of molecular damage induced by ionizing radiation at the DNA level, Monte Carlo track simulation of energetic electrons and ions in liquid water, a canonical model of B-DNA, and a comprehensive classification of DNA damage in terms of the origin and complexity of damage were used to calculate the frequencies of simple and complex strand breaks. A threshold energy of 17.5 eV was used to model the damage by direct energy deposition, and a probability of 0.13 was applied to model the induction of a single-strand break produced in DNA by OH radical reactions. For preliminary estimates, base damage was assumed to be induced by the same direct energy threshold deposition or by the reaction of an OH radical with the base, with a probability of 0.8. Computational data are given on the comp...
448 citations
Authors
Showing all 318 results
Name | H-index | Papers | Citations |
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Lai-Sheng Wang | 103 | 576 | 36212 |
Eric Johnson | 95 | 312 | 47738 |
Birgitte Kiær Ahring | 80 | 328 | 22891 |
Richard P. Phipps | 79 | 388 | 20196 |
William J. Weber | 78 | 675 | 25640 |
Charles W. Francis | 78 | 309 | 26727 |
Shulin Chen | 73 | 365 | 15907 |
Kirk A. Peterson | 70 | 313 | 29150 |
Hua-Jin Zhai | 59 | 203 | 12982 |
Neil Blumberg | 58 | 256 | 10527 |
Manuel Garcia-Perez | 54 | 175 | 8886 |
Samuel O. Purvine | 48 | 132 | 7525 |
Xue-Bin Wang | 46 | 208 | 7260 |
Hanwu Lei | 42 | 148 | 5645 |
Philip L. Marston | 42 | 376 | 5850 |