Bibliography 39 J. R. Shewchuk, Triangle Engineering a 2D Quality Mesh Generator and Delaunay Triangulator, First Workshop on Applied Computational geometry http://www.math.bas.bg/~nkirov/umg/bib.html
Extractions: Unstructured mesh generators and a finite element solver [1] M. Batdorf, L. A. Freitag, C. Ollivier-Gooch, A Computational Study of the Effect of Unstructured Mesh Quality on Solution Efficiency, presented at 13th Annual Computational Fluid Dynamics Meeting, Snowmass Village, CO, 1997. Also Preprint ANL/MCS-P672-0697.
Journal Of Computational Chemistry, Volume 15 Journal of Computational Chemistry, Volume 15 . 719732 BibTeX Steven L. Dixon, Peter C. Jurs Fast geometry Optimization Using a Modifed Extended http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html
Extractions: Josep Maria Bofill : Updated Hessian Matrix and the Restricted Step Method for Locating Transition Structures. 1-11 BibTeX Francisco Javier Luque Modesto Orozco : Comparison of NDDO and Quasi-Ab Initio Approaches to Compute Semiempirical Molecular Electrostatic Potentials. 12-22 BibTeX Carl W. David : Hydrating Peptides Using a Sprouting Technique. 23-28 BibTeX Jiro Shimada Hiroki Kaneko Toshikazu Takada : Performance of Fast Multipole Methods for Calculating Electrostatic Interactions in Biomacromolecular Simulations. 29-43 BibTeX William S. Young Charles L. Brooks III : Implementation of a Data Parallel, Logical Domain Decomposition Method for Interparticle Interactions in Molecular Dynamics of Structured Molecular Fluids. 44-53 BibTeX Zhenghong Zhang Pawel M. Kozlowski Ludwik Adamowicz : Newton-Raphson Optimization of the Explicitly Correlated Gaussian Functions for Calculations of the Ground State of the Helium Atom. 54-60 BibTeX Darrin M. York Lee J. Bartolotti Thomas A. Darden ... M. W. Anderson : Simulations of the Solution Structure of HIV-1 Protease in the Presence and Absence of Bound Zinc. 61-71 BibTeX Daniel I. Okunbor
Members â AICES research topicscomputational geometry, FB 1 FA. Dr. Torsten Kuhlen Virtual Reality RWTH Aachen University research topics scientific visualization http://www.aices.rwth-aachen.de/people/memb
Extractions: The microstructures of dynamically compacted Al-Li-X powders obtained by the rotating electrode process were studied. Dynamic compaction was carried out using a LEXAN projectile whose velocity was 1520 m s and the dynamic pressure obtained in the area of the (pseudo) planar shock wave was 7.1 GPa. Strong bonding between Al-Li-X particles with a thin melted contact zone was observed after dynamic compaction. Coarse particles had fewer interparticle contacts, but the contacts were stronger than for small particles. In the first layer of the sample in the area of (pseudo) planar shock wave the presence of 0.44 pores mm and a total porosity of 4.6% were detected by quantitative metallography. Interparticle bonding was not detected in the first particle layer in the area affected by the release wave.
Journal Of Computational Chemistry Computational studies on carbohydrates I. Density functional ab initio geometry optimization on maltose conformations. by Frank A. Momany, http://wotan.liu.edu/docis/dbl/jococh/index.html
Extractions: The Digital Librarian's Digital Library search D O CIS Do cuments in C omputing and I nformation S cience Home Journals and Conference Proceedings Journal of Computational Chemistry CHARMM fluctuating charge force field for proteins: I parameterization and application to bulk organic liquid simulations by: Sandeep Patel, Charles L. Brooks III v. 25 i. 1 p. 1 - 16 Peptide backbone reconstruction using dead-end elimination and a knowledge-based forcefield by: Stewart A. Adcock v. 25 i. 1 p. 16 - 27 Improving the efficiency and reliability of free energy perturbation calculations using overlap sampling methods by: Nandou Lu, David A. Kofke, Thomas B. Woolf v. 25 i. 1 p. 28 - 40 Theoretical study of the internal conversion of sulfoxide precursors of poly-isothianaphthene and related polymers by: Luc Claes, Jean-Pierre Fran§ois, Michael S. Deleuze
Mathematics Department And Graduate School Colloquia 2003-2004 Convex polytopes arise in linear programming, combinatorial optimization, computational geometry, and even algebraic geometry. This talk focuses on counting http://www.math.washington.edu/Seminars/Archives/coll2003-2004.php
Extractions: This talk is based on a survey chapter I have written with Arjana Zitnik. The talk is intended for general audience. Examples that will be shown come from chemistry, crystallography, architecture (gothic churches), and topological graph theory. In particular, a model for the Tucker's group of genus two will be explained. October 21st, 2003 Gerald Folland University of Washington The Uncertainty Principle The uncertainty principle, as a topic in mathematics rather than physics or epistemology, is a meta-theorem that says that a function and its Fourier transform cannot both be too sharply localized. There is a large and rather diverse set of precise interpretations of this statement, and they are of importance not only in quantum mechanics but also in signal
NA Digest, V. 98, # 04 June 710 Computational geometry Minneapolic, MN 33 June 14-17 Applied Parallel Computing Umea, Sweden 02 June 15-17 Honor Alexandre Chorin Berkeley, CA 43 http://www.netlib.org/netlib/na-digest-html/98/v98n04.html
BioSolutions: Protein Structure Prediction Lecture These procedures tend to require vast computational resources, predicting side chain geometry include deadend elimination and the self-consistent mean http://bioisolutions.blogspot.com/2007/07/protein-structure-prediction.html
Extractions: Biosolutions is a repository of Biological animations and lectures. The aim of site is create knowledge base among the students community Protein structure prediction is one of the most significant technologies pursued by computational structural biology and theoretical chemistry. It has the aim of determining the three-dimensional structure of proteins from their amino acid sequences (an example of emergence). In more formal terms, this is expressed as the prediction of protein tertiary structure from primary structure. Given the usefulness of known protein structures in such valuable tasks as rational drug design this is a highly active field of research.
Bibliography Applications of Gröbner Bases in NonLinear Computational geometry. In R. Janßen (ed.). Trends in Computer Algebra. Springer LNCS 296(1987). pp 52-80. http://www.mathematik.uni-kl.de/~zca/Reports_on_ca/16/paper_html/node6.html
Extractions: Next: 6. Appendix Up: Previous: 5. Conclusions J.Apel, PhD Thesis. Leipzig. 1988. J. Apel and W. Lassner. An Extension of Buchberger's Algorithm and Calculations in Enveloping Fields of Lie Algebras. Journal of Symbolic Computation(1988) 6. pp 361-370. J. Apel. Journal of Symbolic Computation(1995) Vol. 19 No. 5. pp 441-457. J. Avenhaus and K. Madlener. The Nielsen Reduction and P-Complete Problems in Free Groups. Theoretical Computer Science 32(1984). pp 61-76. J. Avenhaus, K. Madlener, F. Otto. Groups Presented by Finite Two-Monadic Church-Rosser Thue Systems. Transactions of the American Mathematical Society. Vol. 297(1986). pp 427-443. L. Bachmair and H. Ganzinger. Rewrite-Based Equational Theorem Proving With Selection Simplification. Journal of Symbolic Computation(1994) Vol. 4 No. 3. pp 1-31. L. Bachmair and H. Ganzinger. Buchberger's algorithm: A constraint-based completion procedure. Proc. CCL'94. pp 285-301. G. Bauer. Zur Darstellung von Monoiden durch konfluente Reduktionssysteme. G. Baumslag, F. Cannonito and C. Miller III.
Topology Optimization Site - Publications Controlling geometry in topology optimization,. . In Proceedings of The 14th Nordic Seminar on Computational Mechanics (NSCM 14) pp. 53-56. http://www.topopt.dtu.dk/publications.html
Extractions: Journal articles Theses Conference contributions Martin P. Bendsoe and Ole Sigmund, (2003), "Topology Optimization: Theory, Methods and Applications. Springer or Amazon . Download the TOC . The second printing is in the stores (Fall 2003). Changes and errata between the first and second printings can be downloaded here: ERATA Ole Sigmund, (2001), Topology Optimization Methods with Applications in Mechanism, MEMS and Material Design. Department of Mechanical Engineering, Technical University of Denmark. (This is a collection of 15 research papers by Ole Sigmund together with a 35 page introduction and review). P. I. Borel, B. B. Olsen, L. H. Frandsen, T. Nielsen, J. Fage-Pedersen, A. Lavrinenko, J. S. Jensen, O. Sigmund, A. Kristensen, Imprinted silicon-based nanophotonics . Optics Express, 15(3):1261-1266, (2007)
STC GRADUATE AND POSTDOCTORAL EDUCATION For students interested in computational science and engineering, . At The geometry Center, fellowships are awarded each year to applicants who http://www.crpc.rice.edu/edu-broc/grad.html
Extractions: Efforts in graduate and postdoctoral education provide a good example of why the STCs are vital to educating students in science, engineering, and mathematics. Because the centers are composed of scientists from various disciplines who are working on common problems, the centers provide students with an interdisciplinary education. This interdisciplinary approach to education is relatively unique to the STC program and compliments real-world, problem-centered approaches found in industry and government. At the center for Partical Astrophysics, graduate students use computer imaging to offer hints about the formation of large-scale structures in the universe. By bringing in many new ideas and fresh approaches to research problems, graduate students are the intellectual engines of scientific work. Through stipends and fellowships, these students receive an education while contributing to STC research. At many STCs, graduate students are recognized for their contributions and form the core of the research team for some projects. At the Center for Ultrafast Optical Science, for instance, graduate students are co-authors of more than 90% of the center's publications. This center is targeting its five-year, NSF-funded graduate traineeships at women and underrepresented minorities, with particular recruitment efforts directed to HBCUs. They have also supported nearly 40 graduate students with research assistantships and NSF fellowships.
From - Thu Apr 10 120901 1997 From Barclay@hyper.com Message-Id There s a discussion of this in the Computational Chemistry Manual under the . MM+ gave a flat conformer, no matter what the starting geometry was. http://www.computationalchemistry.com/support/listserv/archive/97.04.txt
Extractions: From - Thu Apr 10 12:09:01 1997 From: barclay@hyper.com Message-Id: Comments: Authenticated sender is Organization: Faculty of Chemistry, UJ To: hyperchem@hyper.com Date: Thu, 10 Apr 1997 11:07:32 MET+2 Subject: literture Priority: normal X-mailer: Pegasus Mail v3.22 Message-ID: X-Mozilla-Status: 0001 Content-Length: 370 I would be grateful for the references to the papers which describe the details of using Conformational Search and PhiPsi Scans routins of ChemPlus - extension for Hyperchem. If you have used it yourself just let me know as well. I would like to share my experience in using this routines and clear some points. Maryla Rutkowska Jagiellonian University, Poland From - Fri Mar 21 23:03:49 1997 From: ross@cgl.ucsf.EDU Date: Fri, 21 Mar 1997 11:03:04 -0800 (PST) Message-Id: To: barclay@hyper.hyper.com, hyperchem@hyper.com Subject: Re: AMBER 4.1 X-Mozilla-Status: 0011 Content-Length: 564 If you want to implement a new set of parameters, use a text editor to modify the parameter files (as per Appendix B of the Reference Manual, "Force Field Files"). You will then choose the parameter set using Setup/Select Parameter Set and compile it prior to using it, with Setup/Compile Parameter Set. I don't know how Hyperchem works, but in the new ff, the atom types are different, so in the amber progs themselves, we have to load different residue templates so that the atoms are typed properly. Bill Ross, former amber support person From - Thu Apr 10 08:18:15 1997 Date: Wed, 9 Apr 1997 12:43:19 -0800 (AKDT) From: KELLER JOHN W
University Of Illinois At UC Mathematics Library -- New Books: February 1999 Advances in discrete and computational geometry. Providence American Mathematical Society, 1999. Contemporary mathematics; 223. 510.5 conv.221 Dorrah, J., http://g118.grainger.uiuc.edu/mtxnewbook/nb2000_07.asp?month=February&year=1999&
[Handbook Of Computational Geometry] - IT Translate this page ITPUB is a website for database,erp,developer powered by ITPUB.NET. To visit the website, go to http//www.itpub.net/ . To find out about ITPUB, http://www.itpub.net/thread-455338-1-1.html
The Sherrill Group: News And Information Intro to Molecular Mechanics (more detail); Computational Quantum Chemistry; Basis Sets; Introduction to Electron Correlation; geometry Optimization http://vergil.chemistry.gatech.edu/courses/cwcs/index.html
Extractions: Main News Research Members ... Group Area Search the Sherrill Group NSF CWCS Workshop in Theoretical and Computational Chemistry The NSF Workshop in Theoretical and Computational Chemistry , sponsored by the NSF Center for Workshops in the Chemical Sciences , will be held this year from May 15-20, 2005 at Westminster College . The objective of this one-week workshop is to expose participants to modern theoretical and computational tools which may be used to understand fundamental problems in chemistry. This includes electronic structure, molecular mechanics, and nuclear dynamics for use in modeling stationary and time-dependent phenomena in the gas-phase and condensed phases. Rigoberto Hernandez David Sherrill Tricia Shepherd Associate Professor Associate Professor Assistant Professor School of Chemistry and Biochemistry School of Chemistry and Biochemistry Department of Chemistry Georgia Institute of Technology Georgia Institute of Technology Westminster College Prof. Tricia Shepherd will be organizing a symposium on computational chemistry in education at the Fall 2006 National ACS meeting in San Francisco, September 10-14. Abstracts are being accepted under the chemical education division (CHED) through April 18 at the ACS
Raster To Vector Conversion Of Images For Efficient SVG Representation His research interests are in the areas of digital signal and image processing, image understanding, artificial perception, computational geometry, http://www.svgopen.org/2005/papers/Prasad_Abstract_R2V4SVG/index.html
Extractions: prasad@lanl.gov Biography Lakshman Prasad received his M.S. degree in Mathematics in 1986 from the Indian Institute of Technology, Kanpur, India, and his Ph.D. in Computer Science in 1995 from the Louisiana state University, Baton Rouge, U. S. A. From 1995 to 1998 he was a Director's postdoctoral fellow at the Theoretical division of Los Alamos National Laboratory. He is currently a research scientist in the Space and Remote Sensing Sciences group at Los Alamos National Laboratory. His research interests are in the areas of digital signal and image processing, image understanding, artificial perception, computational geometry, wavelet transforms and multiscale methods. Dr. Alexei Skourikhine
Cookies Required Computational modeling of discharge plasmas can be classified into three types .. dielectric barrier discharge in an asymmetric geometry has been modeled http://link.aip.org/link/?JHTRAO/129/517/1
Towards Compatible Triangulations Your browser may not have a PDF reader available. Google recommends visiting our text version of this document. http://www.springerlink.com/index/e98lw1u4g6uva4ta.pdf
Extractions: var sc_project=2763585; var sc_invisible=0; var sc_partition=28; var sc_security="3c678009"; var addtoLayout=0; var addtoMethod=0; var AddURL = escape(document.location.href); // this is the page's URL var AddTitle = escape(document.title); // this is the page title Advanced Search CS Search Google Search Home Digital Library Podcasts Site Map ... Table of Contents Abstract Abstract A bibliography of 370 references of books, papers in serial journals, and conference papers, on convexity in relation to computer science is presented. The subject is divided into five topics: (1) convexity and straightness in digital images; (2) convex hull algorithms and their complexity; (3) other computational problems related to convexity; (4) miscellaneous applications; and (5) general mathematical sources. These references range in time from 1961 to September 1988. About References Back to Top References [1] T. A. Anderson and C. E. Kim, "Representation of digital line segments and their preimages,"Comput. Vision, Graphics, Image Processing, vol. 30, no. 3, pp. 279-288, June 1985.
