“Vibration-Induced Electron Ejection in Molecular Anions”, P. Acharya, R. Kendall, and J. Simons, Symp. At.Surf. Phys. 84, 1 (1984).
“Vibration-Induced Electron Detachment in Molecular Anions”, P. K. Acharya, R. A. Kendall, and J. Simons, Am. Chem. Soc. 106, 3402 (1984).“Associative Electron Detachment: O- + H -> OH + e-”, P. K. Acharya, R. A. Kendall, and J. Simons, J. Chem. Phys. 83, 3888 (1985).
“Ab initio Studies of the Structures and Energies of the H-(H2O) and H-(H2O)2 Complexes”, G. Chalasinski, R. A. Kendall, and J. Simons, J. Chem. Phys. 87, 2965 (1987).
“Ab initio Studies of the Structure and Energy of the H-(H2) Complex”, G. Chalasinski, R. A. Kendall, and J. Simons, J. Phys. Chem. 91, 6151 (1987).
"Propensity Rules for Vibration-Rotation Induced Electron Detachment of Diatomic Anions: Application to NH- -> NH + e- ”, G. Chalasinski, R. A. Kendall, H. Taylor and J. Simons, J. Phys. Chem. 92, 3085 (1988).
“The ab initio Energy and Structure of H - (H2)2”, G. Chalasinski, R. A. Kendall, M. Gutowski, and J. Simons, J. Phys. Chem. 93, 621 (1989).
“Theoretical Study of Anion-Molecule Interactions: H-(HF)->(H2)F-”, J. A. Nichols, R. A. Kendall, S. Cole, and J. Simons, J. Phys. Chem. 95, 1074 (1991).
“A Parallel Version of ARGOS: A Distributed Memory Model for Shared Memory UNIX Computers”, R. J. Harrison and R. A. Kendall, Theo. Chim. Acta, 79, 337 (1991).
“Ab initio study of the nonadditive effects in the trimer of ammonia”, M. M. Szczesniak, R. A. Kendall, and G. Chalasinski, J. Chem. Phys. 95, 5169 (1991).
“Electron Affinities of the First Row Atoms Revisited”, R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J.Chem. Phys. 96, 6796 (1992).
“An efficient implementation of the Direct-SCF Algorithm on Parallel Computer Architectures”, M. W. Feyereisen and R. A. Kendall, Theo. Chim. Acta 84, 289 (1993).
“Modeling Molecular Processes in the Environment”, T. H. Dunning, Jr., S. S. Xantheas, A. C. Hess, D. Feller, R. A. Kendall and R. L. Ornstein, Proceedings of the First Energy Research Power Supercomputer Users Symposium, Gaithersburg, Maryland, May 21, 1991, Unrefereed publication.
“PNL Scientists Gear Up to Solve Environmental Problems”, R. A. Bair, M. A. Thompson, R. J. Littlefield, R. A. Kendall, and T. H. Dunning, Jr., CSCC Update, CSCC Update, 13(2), 1992, Unrefereed publication.
“Enigma of H3+ Dissociative Recombination”, D. R. Bates, M. F. Guest, and R. A. Kendall,Planet. Space Sci. 41, 9 (1993).
“Benchmark Calculations with Correlated Molecular Wave Functions. II. Configuration Interaction Calculations on First Row Diatomic Hydrides”, K. A. Peterson, R. A. Kendall, and T. H. Dunning, Jr., J. Chem. Phys. 99, 1930 (1993).
“Implementation of the Direct SCF and RPA Methods on Loosely Coupled Networks of Workstations”, M.W. Feyereisen, R. A. Kendall, J. Nichols, D. Dame, and J. T. Golab, J. Comp. Chem. 14, 818 (1993).
“Parallel Computing and Chemistry - the vendors and you”, R. J. Harrison and R. A. Kendall, Chemical Design and Automation News, 8, 20 (1993).
“A Distributed Data Parallel Coupled Cluster Algorithm: Application to the 2-Hydroxypyridine/2-Pyridone Tautomerism”, A. P. Rendell, M. F. Guest, and R. A. Kendall, J. Comp. Chem. 14, 1429 (1993).
“High-Performance Computing in Chemistry and Massively Parallel Computers: A Simple Transition?”, R. A. Kendall, Int. J. of Quantum Chem.: Quantum Chem. Symp. 27, 769 (1993).
“Benchmark calculations with correlated molecular wave functions. III. Configuration interaction calculations on first row homonuclear diatomics”, K. A. Peterson, R. A. Kendall, and T. H. Dunning, Jr., J. Chem. Phys. 99, 9790 (1993).
“An Extended Basis Set Ab Initio Study of Li+(H20)n, n=1-6.”, D. F. Feller, E. D. Glendening, R. A. Kendall and K. A. Peterson, J. Chem. Phys. 100, 4981 (1994).
“Supermolecular approach to many-body dispersion interactions in weak van derWaals complexes: He, Ne, and Ar trimers”, G. Chalasinski, M. M. Szczesniak, and R. A. Kendall, J. Chem. Phys. 101, 8860 (1994).
“Input and Output in Chemistry Applications” in Grand Challenges in Computer Simulation, High Performance Computing 1995, R. A. Kendall and M. F. Guest, Proceedings of the 1995 Simulation Multiconference, Ed. A. M. Tentner, Society for Computer Simulation (1995), pp, 522-526.
“High Performance Computational Chemistry; Towards Fully Distributed Parallel Algorithms”, in Grand Challenges in Computer Simulation, High Performance Computing 1995, M. F. Guest, E. Apra, D. E. Bernholdt, H. A. Früuchtl, R. J. Harrison, R. A. Kendall, R. A. Kutteh, J. B. Nicholas,J. A. Nichols, M. S. Stave, A. T. Wong, R. J. Littlefield and J. Nieplocha,Proceedings of the 1995 Simulation Multiconference, Ed. A. M. Tentner, Society for Computer Simulation (1995), pp. 511-521.
“High Performance Computational Chemistry: Methods and Machines”, R. A. Kendall, R. J. Harrison, R. J. Littlefield, and M. F. Guest, chapter 4, pp. 209-316, in “Reviews in Computational Chemistry, Volume VI”, Eds. K. B. Lipkowitz and D. B. Boyd, VCH Publishers, Inc., New York (1995).
“The EMSL Ab Initio Methods Benchmark Report: A Measure of Hardware and Software Performance in the Area of Electronic Structure Methods, Version 2”, D. F. Feller, R. A. Kendall, and M. J. Brightman, PNNL Technical Report., Unrefereed publication. (1995).
“Opportunities and Challenges of High Performance Computing in Chemistry”, M. F. Guest, R. A. Kendall, J. A. Nichols., T. H. Dunning, Jr., and M. S. Gordon, Editors, Workshop report from the High Performance Computational Chemistry workshop, Bethesda, March 1993. PNNL Technical Report., Unrefereed publication. (1995).
“Parallel Computational Chemistry Made Easier: The Development of NWChem”, D. E. Bernholdt, E. Apra, H. A. Früchtl, M. F. Guest, R. J. Harrison, R. A. Kendall, R. A. Kutteh, X. Long, J. B. Nicholas, J. A. Nichols, H. L. Taylor, A. T. Wong, G. I. Fann, R. J. Littlefield, J. Nieplocha,Int. J. Quantum Chem. Symp. 29, 475, (1995).
“High-Performance Computational Chemistry: NWChem and Fully Distributed Parallel Application,” M. F. Guest, E. Apra, D. E. Bernholdt, H. A. Fr¨uchtl, R. J. Harrison, R. A. Kendall, R. A. Kutteh, X. Long, J. B. Nicholas, J .A. Nichols, H. L. Taylor, A. T. Wong, G. I. Fann, R. J. Littlefeld, and J. Nieplocha, pp. 278-294, in “Applied Parallel Computing. Computation in Physics, Chemistry and Engineering Science. Second International Workshop, PARA ’95. Proceedings,” Eds. J. Dongarra, K. Madsen, J. Wasniewski, Springer-Verlag, Berlin, Germany 1996. Conference: Lyngby, Denmark, 21-24 Aug 1995.
“High Performance Computational Chemistry: NWChem and Fully Distributed Parallel Applications”, in Advances in Parallel Computing, 10, High- Performance Computing: Technology, Methods, and Applications,M. F. Guest, E. Apra, D. E. Bernholdt, H. A. Früuchtl, R. J. Harrison, R. A. Kendall, R. A. Kutteh, X. Long, J. B. Nicholas, J. A. Nichols, H. L. Taylor, A. T. Wong, G. I. Fann, R. J. Littlefield and J. Nieplocha. Eds. J. Dongarra, L. Gradinetti, G. Joubert, and J. Kowalik, (Elsevier Science B. V. pp. 395-427, 1995).
“Toward High Performance Computational Chemistry: I. Scalable Fock Matrix Construction Algorithms”, I. T. Foster, J. L. Tilson, A. F. Wagner, R. Shepard, R. J. Harrison, R. A. Kendall, and R. J. Littlefield, J. Comput. Chem., 17, 109, 1996.
“Toward High Performance Computational Chemistry: II. A Scalable Self Consistent Field Program”, R. J. Harrison, M. F. Guest, R. A. Kendall, D. E. Bernholdt, A. T. Wong, M. Stave, J. L. Anchell, A. C. Hess, R. J. Littlefield, G. I. Fann, J. Nieplocha, G. S. Thomas, D. Elwood, J. Tilson, R. L. Shepard, A. F. Wagner, I. T. Foster, E. Lusk and R. Stevens, J. Comput. Chem., 17, 124, (1996).
“High-performance Computing in Chemistry; NWChem,” M. F. Guest, E. Apra, D. E. Bernholdt, H. A. Früchtl, R. J. Harrison, R. A. Kendall, R. A. Kutteh, X. Long, J. B. Nicholas, J. A. Nichols, H. L. Taylor, A. T. Wong, G. I. Fann, R. J. Littlefield, and J. Nieplocha, Future Generation Computer Systems, 12, 273, (1996). PNL-SA-27337.
“Ab initio study of the O2(X3∑g-)+Ar(1S) van der Waals interaction,” S. M. Cybulski, R. A. Kendall, G. Chalasinski, M. W. Severson, and M. M. Szczesniak, J. Chem. Phys. 106, 7731, (1997).
"A Parallel Implementation of RI-SCF on Parallel Computers”, H. A. Früchtl, R. A. Kendall, R. J. Harrison and K. G. Dyall, Int. J. Quant. Chem 64, 63, (1997).
“A Theoretical Case Study of Substituent Effects on the Binding Specificity of Crown Ethers” D. Feller, M. A. Thompson, and R. A. Kendall,J. Phys. Chem. A. 101, 7292 (1997).
“The impact of the Resolution of the Identity (RI) approximate integral method on modern ab initio algorithm development”, R. A. Kendall, and H. A.Früchtl, Theoretical Chemistry Accounts 97, 158 (1997).
“Ar-C2H2: A challenging system for ab initio calculations,” R. D. Hasse, M.W. Severson, M. M. Szczesniak, G. Chalasinski, P. Cieplak, R. A. Kendall, and S. M. Cybulski, J. Molecular Structure 436-437, 387-400, (1997).
“Ab initio study of van der Waals interaction of NH(X3∑-) with Ar(1S)”,R. A. Kendall, G. Chalasinski, J. Klos, R. Bukowski, M. W. Severson, M. M. Szczesniak, and S. M. Cybulski, J. Phys. Chem. 108, 3235 (1998).
“ChemIO: High-Performance Parallel I/O for Computational Chemistry Applications,” I. Foster, J. Nieplocha, and R. A.Kendall, The International Journal of High Performance Computing Applications, 12, 345-363, (1998).
“High Performance Computational Chemistry; an Overview of NWChem a Distributed Parallel Application,” R. A. Kendall, E. Apr`a, D. E. Bernholdt, E. J. Bylaska, M. Dupuis, G. I. Fann, R. J. Harrison, J. Ju, J. A. Nichols, J. Nieplocha, T. P. Straatsma, T. L. Windus, and A. T. Wong,Computer Physics Communications, 128, 260-283 (2000).
“The Portable Batch Scheduler and the Maui Scheduler on Linux Clusters”, B. Bode, D. M. Halstead, R. Kendall, Z. Lei, and D. Jackson, Proceedings from the 4th Annual USENIX Extreme Linux Conference, pp. 217-224 (2000).
“A Generalized Portable SHMEM Library for High Performance Computing”, K. Parzyszek, J. Nieplocha and R. A. Kendall, Proceedings of the IASTED Parallel and Distributed Computing and Systems 2000, Las Vegas, Nevada, November 2000, (M. Guizani and X. Shen, Eds.), pp. 401-406. IASTED, Calgary (2000).
“The Distributed Data SCF,” Y. Alexeev, R. A. Kendall, and Mark S. Gordon, Computer Physics Communications, 143, 69-82, (2002).
“Performance of the MP Lite message-passing library on Linux cluster”, D. Turner, W. Chen, and R. Kendall, Proceedings of Linux Clusters: The HPC Revolution, June 25-27, 2001, NCSA, Urbana, IL (2001).
"Mixed Mode Matrix Multiplication," M.-S. Wu, S. Aluru, and R. A. Kendall, in the Proceedings of the IEEE International Conference on Cluster Computing, Cluster 2002, Chicago, IL, September 24-26, 2002, pp. 195-203, IEEE Computer Society, Los Alamitos, CA, (2002).
"Performance and Implementation of Distributed Data CPHF and SCF Algorithms," Y. Alexeev, M. Schmidt, T. Windus, M. S. Gordon, and R. A. Kendall, accepted in the Proccedings of the IEEE International Conference on Cluster Computing, Cluster 2002, Chicago, IL, September 24-26, 2002, pp. 135-141, IEEE Computer Society, Los Alamitos, CA, (2002).
"A Distributed Data Implementaion of Parallel Full CI Program," Z. Gan, Y. Alexeev, R. A. Kendall, and Mark S. Gordon, in the Proceedings of the IEEE International Conference on Cluster Computing, Cluster 2002, Chicago, IL, September 24-26, 2002, pp. 476-479, IEEE Computer Society, Los Alamitos, CA (2002).
"GPSHMEM: application to kernel benchmarks," K. Parzyszek and R. A. Kendall, in the Proceedings of the Fourteenth IASTED International Conference on Parallel and Distributed Computing and Systems (PDCS 2002) Cambridge, MA, November 4-6, 2002, pp. 404-409. ACTA Press, Anaheim, CA. (2002).
Workshops organized or co-organized
“High Performance Computational Chemistry” (NIH, Bethesda, March 1993), funded by the National Science Foundation, Argonne National Laboratory, the Office of Scientific Computing, the Division of Chemical Sciences, Office of Basic Energy Sciences and the Environmental Management Office of the U.S. Department of Energy, and the National Institutes of Health.
“High Performance Computational Chemistry Workshop” (Pleasanton Hilton, Pleasanton, CA, August 1995), funded by the Office of Mathematical, Information and Computational Sciences, the Environmental Molecular Sciences Laboratory Project of the Office of Environmental Management in the Office of Energy Research of the U.S. Department of Energy, the National Energy Research Supercomputer Center and the National Institutes of Health.
“West Coast Theoretical Chemistry Conference 1998”, (PNNL, Richland, WA June 1998);
“IEEE International Conference on Cluster Computing, Cluster 2002, Chicago, IL, September 24-26, 2002,” Poster Chair.
Invited Presentations and Contributions
Presentations:
“The Molecular Science Research Center and the Environmental and Molecular Sciences Laboratory at Pacific Northwest Laboratory”, Indiana State University Chemistry Department, August 1990.
Lecturer at the School for Parallel Computing in Theoretical Chemistry and Physics at the University of Vienna, September 1991.
“High Performance Computational Chemistry at Pacific Northwest Laboratory”, National Institutes of Health, Division of Computer Research and Technology, May 1992.
“Does High Performance Computing Change the Way in Which We Do Computational Chemistry?”, Panel Discussion for Supercomputing 92, Minneapolis MN, November 1992.
“High Performance Computing in Chemistry and Massively Parallel Computers: A Simple Transition?”, Sanibel Symposium 1993, Session on Advanced Scientific Computing - Methods, Algorithms, Tools, and Architectures, March 1993.
“Current MPP Vendor Offerings and the Computing Environment”, University of Utah Faculty Computing Advisory Group, April 1993.
“Input and Output in Chemistry Applications”, Grand Challenges in Computer Simulation, High Performance Computing 1994, Simulation Multiconference, sponsored by the Society for Computer Simulation, San Diego,CA, April 1994.
“Computational Chemistry Application Design for Massively Parallel Supercomputers”, Gordon Conference on Computational Chemistry, Session on Massively Parallel Computing and Applications, New Hampton, NH, July 1994.
“Parallel Computing and Computational Chemistry: the NWChem Story”, the National Energy Research Supercomputer Center Massively Parallel Processing Workshop, NERSC, Lawrence Livermore National Laboratory, Livermore, California, June 14th, 1995.
“Parallel Computing and Computational Chemistry: the NWChem Software Suite”, Parallel Infrastructures for Applications Workshop, University of Texas, Austin, Texas 78712, April, 1996.
“The double edged sword of high performance computational chemistry development: One Developer’s Perspective”, Mardi Gras Conference ’97, Multiscale Phenomena in Science and Engineering, Louisiana State University, Baton Rouge, LA, February 7-9, 1997.
“NWChem, High Performance Computational Chemistry Software; the need and the implementation”, Department of Chemistry and Biochemistry, Oakland University, January 1998.
“NWChem, High Performance Computational Chemistry Software; the need and the implementation”, Department of Chemistry, Indiana State University, January 1998.
“Anyone ever hear of the Manhattan Project?”, Turkey Run High School, January 1998.
“NWChem, High Performance Computational Chemistry Software; the functionality and usability,” Department of Chemistry, Indiana University Purdue University at Indianapolis, May 1999.
“Scalable Computing Laboratory and Programming Models,” Department of Computer Science, University of Northern Iowa, Cedar Falls, IA, April 2002.
Contact: rickyk@scl.ameslab.gov
The URL for this page is: http://www.scl.ameslab.gov/Publications/Publicationsricky.html
updated: March 18, 2003