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Selected Works

2001

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Full-Text Articles in Physical Sciences and Mathematics

Ocena Składu Gazów Odlotowych Z Procesów Spopielania Odpadów Niebezpiecznych Pod Kątem Trudności Oczyszczania I Toksyczności, Robert Oleniacz Dec 2001

Ocena Składu Gazów Odlotowych Z Procesów Spopielania Odpadów Niebezpiecznych Pod Kątem Trudności Oczyszczania I Toksyczności, Robert Oleniacz

Robert Oleniacz

Tightening of the European Union law in the field of the air emission limit values from waste incineration causes necessity for existing and new incineration plants to conform to the standards. It will often involve modernization of the flue gas cleaning system. Proposed in the paper the methodology of evaluation of the combustion gases composition in point of view cleaning difficulty should be useful to this end. Average toxicity factors for hazardous waste incineration flue gases were defined as well. Among other things they can be used in comparative analysis of the air pollutant concentration in the raw gas (before …


Accuracy And Limitations Of Localized Green’S Function Methods For Materials Science Applications, Duane D. Johnson, Andrei V. Smirnov Dec 2001

Accuracy And Limitations Of Localized Green’S Function Methods For Materials Science Applications, Duane D. Johnson, Andrei V. Smirnov

Duane D. Johnson

We compare screened real-space and reciprocal-space implementations of Korringa-Kohn-Rostoker electronic-structure method for their applicability to largescale problems requiring various levels of accuracy. We show that real-space calculations in metals can become impractical to describe energies. We suggest a combined r- and k-space scheme as the most efficient and flexible strategy for accurate energy calculations. Our hybrid code is suitable for (parallel) large-scale calculations involving complex, multicomponent systems. We also discuss how details of numerical procedures can affect accuracy of such calculations.


Active Information Retrieval, Tommi Jaakkola, Hava Siegelmann Dec 2001

Active Information Retrieval, Tommi Jaakkola, Hava Siegelmann

Hava Siegelmann

In classical large information retrieval systems, the system responds to a user initiated query with a list of results ranked by relevance. The users may further refine their query as needed. This process may result in a lengthy correspondence without conclusion. We propose an alternative active learning approach, where the system responds to the initial user’s query by successively probing the user for distinctions at multiple levels of abstraction. The system’s initiated queries are optimized for speedy recovery and the user is permitted to respond with multiple selections or may reject the query. The information is in each case unambiguously …


An Investigation Of The Rank Transformation In Multple Regression, Todd C. Headrick, Ourania Rotou Dec 2001

An Investigation Of The Rank Transformation In Multple Regression, Todd C. Headrick, Ourania Rotou

Todd Christopher Headrick

Real world data often fail to meet the underlying assumptions of normal statistical theory. The rank transformation (RT) procedure is recommended and used in the context of multiple regression analysis when the assumption of normality is violated. There is no general supporting theory of the RT. In view of this, the current study examined the Type I error and power properties of the RT in terms of multiple regression. The investigation included both additive and nonadditive models. Results indicated that there were severely inflated Type I error rates associated with the RT procedure under both normal and nonnormal distributions (e.g., …


Institutsdagen At The Royal Institute Of Technology, Stockholm, Sweden, May 3, 2000, Otto Vogl, Ann Christine Albertsson Dec 2001

Institutsdagen At The Royal Institute Of Technology, Stockholm, Sweden, May 3, 2000, Otto Vogl, Ann Christine Albertsson

Otto Vogl

No abstract provided.


Metaxpath, Curtis Dyreson, Michael H. Böhen, Christian S. Jensen Dec 2001

Metaxpath, Curtis Dyreson, Michael H. Böhen, Christian S. Jensen

Curtis Dyreson

This paper presents the METAXPath data model and query language. METAXPath extends XPath with support for XML metadata. XPath is a specification language for locations in an XML document it serves as the basis for XML query languages like XSLT and the XML Query Algebra.

The METAXPath data model is a nested XPath tree. Each level of metadata induces a new level of nesting. The data model separates metadata and data into different data spaces, supports meta-metadata and enables sharing of metadata common to a group of nodes without duplication. The METAXPath query language has a level shift operator to …


Aging And The Public Health Impact Of Dementia, Ron Brookmeyer, Claudia Kawas Nov 2001

Aging And The Public Health Impact Of Dementia, Ron Brookmeyer, Claudia Kawas

Ron Brookmeyer

No abstract provided.


Precision Measurement Of The Spin-Dependent Asymmetry In The Threshold Region Of 3He (E,E'), F. Xiong, D. Dutta, W. Xu, B. Anderson, L. Auberbach, T. Averett, W. Bertozzi, T. Black, J. Calarco, L. Cardman, G. D. Cates, Z. W. Chai, J. P. Chen, S. Choi, E. Chudakov, S. Churchwell, G. S. Corrado, C. Crawford, D. Dale, A. Deur, P. Djawotho, B. W. Filippone, J. M. Finn, H. Gao, R. Gilman, A. V. Glamazdin, C. Glashausser, W. Glockle, J. Golak, J. Gomez, V. G. Gorbenko, J. O. Hansen, F. W. Hersman, D. W. Higinbotham, R. Holmes, C. R. Howell, E. Hughes, B. Humensky, S. Incerti, C. W. De Jager, J. S. Jensen, X. Jiang, C. E. Jones, M. Jones, R. Kahl, H. Kamada, A. Kievsky, I. Kominis, W. Korsch, K. Kramer, G. Kumbartzki, M. Kuss, Enkeleida K. Lakuriqi, M. Liang, N. Liyanage, J. Lerose, S. Malov, D. J. Margaziotis, J. W. Martin, K. Mccormick, R. D. Mckeown, K. Mcilhany, Z. E. Meziani, R. Michaels, G. W. Miller, E. Pace, T. Pavlin, G. G. Petratos, R. I. Pomatsalyuk, D. Pripstein, D. Prout, R. D. Ransome, Y. Roblin, M. Rvachev, A. Saha, G. Salme, M. Schnee, T. Shin, K. Slifer, P. A. Souder, S. Strauch, R. Suleiman, M. Sutter, B. Tipton, L. Todor, M. Viviani, B. Vlahovic, J. Watson, C. F. Williamson, H. Witala, B. Wojtsekhowski, J. Yeh, P. Zolnierczuk Nov 2001

Precision Measurement Of The Spin-Dependent Asymmetry In The Threshold Region Of 3He (E,E'), F. Xiong, D. Dutta, W. Xu, B. Anderson, L. Auberbach, T. Averett, W. Bertozzi, T. Black, J. Calarco, L. Cardman, G. D. Cates, Z. W. Chai, J. P. Chen, S. Choi, E. Chudakov, S. Churchwell, G. S. Corrado, C. Crawford, D. Dale, A. Deur, P. Djawotho, B. W. Filippone, J. M. Finn, H. Gao, R. Gilman, A. V. Glamazdin, C. Glashausser, W. Glockle, J. Golak, J. Gomez, V. G. Gorbenko, J. O. Hansen, F. W. Hersman, D. W. Higinbotham, R. Holmes, C. R. Howell, E. Hughes, B. Humensky, S. Incerti, C. W. De Jager, J. S. Jensen, X. Jiang, C. E. Jones, M. Jones, R. Kahl, H. Kamada, A. Kievsky, I. Kominis, W. Korsch, K. Kramer, G. Kumbartzki, M. Kuss, Enkeleida K. Lakuriqi, M. Liang, N. Liyanage, J. Lerose, S. Malov, D. J. Margaziotis, J. W. Martin, K. Mccormick, R. D. Mckeown, K. Mcilhany, Z. E. Meziani, R. Michaels, G. W. Miller, E. Pace, T. Pavlin, G. G. Petratos, R. I. Pomatsalyuk, D. Pripstein, D. Prout, R. D. Ransome, Y. Roblin, M. Rvachev, A. Saha, G. Salme, M. Schnee, T. Shin, K. Slifer, P. A. Souder, S. Strauch, R. Suleiman, M. Sutter, B. Tipton, L. Todor, M. Viviani, B. Vlahovic, J. Watson, C. F. Williamson, H. Witala, B. Wojtsekhowski, J. Yeh, P. Zolnierczuk

Enkeleida K. Lakuriqi

We present the first precision measurement of the spin-dependent asymmetry in the threshold region of 3He (e,e') at Q2 values of 0.1 and 0.2(GeV/c)2. The agreement between the data and nonrelativistic Faddeev calculations which include both final-state interactions and meson-exchange current effects is very good at Q2=0.1(GeV/c)2, while a small discrepancy at Q2=0.2(GeV/c)2 is observed.


Finiteness Notions In Fuzzy Sets, Lawrence Stout Nov 2001

Finiteness Notions In Fuzzy Sets, Lawrence Stout

Lawrence N. Stout

Finite sets are one of the most fundamental mathematical structures. In the absence of the axiom of choice there are many different inequivalent definitions of finite even in classical logic. When we allow incomplete existence as in fuzzy sets the situation gets even more complicated. This paper gives nine distinct definitions of finite in a fuzzy context together with examples showing how the properties of the underlying lattice of truth values impact the meanings of finite.


Oral History Interview With William Mcgee, Philip L. Frana Nov 2001

Oral History Interview With William Mcgee, Philip L. Frana

Philip L Frana

William McGee is a retired senior programmer at the IBM Santa Teresa Laboratory. McGee received the AB degree in physics from the University of California at Berkeley in 1949, and the MA degree in physics from Columbia University in 1951. From 1951 to 1959, McGee managed the numerical analysis unit at the General Electric Hanford Atomic Products Operation in Richland, Washington. Between 1959 and 1964 he led systems programming and research at Ramo Wooldridge Corporation in Canoga Park, California. McGee joined ...


Tectonic Synthesis Of The Olympic Mountains Segment Of The Cascadia Wedge, Using 2-D Thermal And Kinetic Modeling Of Isotopic Ages, Geoffrey E. Batt, Mark T. Brandon, Kenneth A. Farley, Mary K. Roden-Tice Nov 2001

Tectonic Synthesis Of The Olympic Mountains Segment Of The Cascadia Wedge, Using 2-D Thermal And Kinetic Modeling Of Isotopic Ages, Geoffrey E. Batt, Mark T. Brandon, Kenneth A. Farley, Mary K. Roden-Tice

Mary K. Roden-Tice

A fully coupled two-dimensional kinematic and thermal model of a steady state accretionary wedge, constrained by an extensive data set of fission track and (U-Th)/He ages for apatite and zircon, is here used to investigate the development of the Olympic Mountains segment of the Cascadia accretionary wedge. The model has two main free parameters: , the maximum rate of erosion for a generic erosion function operating at the top of the wedge, and α, the distribution of sedimentary accretion into the wedge. The best fit values for and α and their confidence limits are determined through an iterative search of …


Developing Haptic And Visual Perceptual Categories For Reaching And Grasping With A Humanoid Robot, Jefferson Coelho, Justus Piater, Roderic Grupen Nov 2001

Developing Haptic And Visual Perceptual Categories For Reaching And Grasping With A Humanoid Robot, Jefferson Coelho, Justus Piater, Roderic Grupen

Roderic Grupen

Properties of the human embodiment sensorimotor apparatus and neurological structure participate directly in the growth and development of cognitive processes against enormous worst case complexity. It is our position that relationships between morphology and perception over time lead to incerasingly comprehensive models that describe the agent's relationship to the world.We are applying insight derived from neuroscience, neurology, and developmental psychology to the design of advanced robot architectures. To investigate developmental processes, we have begun to approximate the human sensorimotor configuration and to engage sensory and motor subsystems in developmental sequences. Many such sequences have been documented in studies of infant …


Poly Millennial 2000 Hilton Waikoloa Villages, Hawaii, December 9-13, 2000, Otto Vogl, William Daly Nov 2001

Poly Millennial 2000 Hilton Waikoloa Villages, Hawaii, December 9-13, 2000, Otto Vogl, William Daly

Otto Vogl

No abstract provided.


Classical Density Functional Theory Of Freezing In Simple Fluids: Numerically Induced False Solutions, M. Valera, F. J. Pinski, Duane D. Johnson Nov 2001

Classical Density Functional Theory Of Freezing In Simple Fluids: Numerically Induced False Solutions, M. Valera, F. J. Pinski, Duane D. Johnson

Duane D. Johnson

Density functional theory (DFT) has provided many insights into the freezing of simple fluids. Several analytical and numerical solution have shown that the DFT provides an accurate description of freezing of hard spheres and their mixtures. Compared to other techniques, numerical, grid-based algorithms for solving the DFT equations have more variational freedom and are capable of describing subtle behavior, as that seen in mixtures with multipeaked density profiles. However the grid-based approach is sensitive to the coarseness of the mesh employed. Here we summarize how the granularity of the mesh affects the freezing point within the DFT. For coarse meshes, …


Climatology Of Mid- And Low-Latitude F Region Disturbance Winds Measured By Windii, J. T. Emmert, Bela G. Fejer, C. G. Fesen, G. G. Shepherd, B. H. Solheim Nov 2001

Climatology Of Mid- And Low-Latitude F Region Disturbance Winds Measured By Windii, J. T. Emmert, Bela G. Fejer, C. G. Fesen, G. G. Shepherd, B. H. Solheim

Bela G. Fejer

No abstract provided.


Packaging Predictable Assembly With Prediction-Enabled Component Technology, Scott A. Hissam, Gabriel A. Moreno, Judith Stafford, Kurt C. Wallnau Oct 2001

Packaging Predictable Assembly With Prediction-Enabled Component Technology, Scott A. Hissam, Gabriel A. Moreno, Judith Stafford, Kurt C. Wallnau

Gabriel A. Moreno

This report describes the use of prediction-enabled component technology (PECT) as a means of packaging predictable assembly as a deployable product. A PECT results from integrating a component technology with one or more analysis technologies. Analysis technologies allow analysis and prediction of assembly-level properties prior to component assembly, and, presumably, prior to component acquisition. Analysis technologies also identify required component properties and their certifiable descriptions. This report describes the major structures of a PECT. It then discusses the means of validating the predictive powers of a PECT so that consumers may obtain measurably bounded trust in design-time predictions. Last, it …


Oral History Interview With Donald D. Chamberlin, Philip L. Frana Oct 2001

Oral History Interview With Donald D. Chamberlin, Philip L. Frana

Philip L Frana

Don Chamberlin is a research staff member at IBM Almaden Research Center in San Jose, California. In this oral history Chamberlin recounts his early life, his education at Harvey Mudd College and Stanford University, and his work on relational database technology. Chamberlin was a member of the System R research team and, with Ray Boyce, developed the SQL database language. Chamberlin also briefly discusses his more recent research on XML query languages.


Relativistic Effects And Two-Body Currents In 2h(E⃗,E′P)N Using Out-Of-Plane Detection, Z L. Zhou, X Jiang, R Hicks, A Hotta, R Miskimen, Gerald Alvin Peterson, J Shaw Oct 2001

Relativistic Effects And Two-Body Currents In 2h(E⃗,E′P)N Using Out-Of-Plane Detection, Z L. Zhou, X Jiang, R Hicks, A Hotta, R Miskimen, Gerald Alvin Peterson, J Shaw

Gerald Alvin Peterson

Measurements of the 2H(e⃗,e′p)n reaction were performed with the out-of-plane magnetic spectrometers (OOPS) at the MIT-Bates Linear Accelerator. The longitudinal-transverse, fLT and fLT′, and the transverse-transverse, fTT, interference responses at a missing momentum of 210MeV/c were simultaneously extracted in the dip region at Q2 = 0.15 (GeV/c)2. In comparison to models of deuteron electrodisintegration, the data clearly reveal strong effects of relativity and final-state interactions and the importance of two-body meson-exchange currents and isobar configurations. We demonstrate that such effects can be disentangled by extracting these responses using the novel out-of-plane technique.


Czynniki Wpływające Na Skład Spalin I Wielkość Emisji Zanieczyszczeń Z Procesów Termicznego Przekształcania Odpadów Niebezpiecznych, Robert Oleniacz Oct 2001

Czynniki Wpływające Na Skład Spalin I Wielkość Emisji Zanieczyszczeń Z Procesów Termicznego Przekształcania Odpadów Niebezpiecznych, Robert Oleniacz

Robert Oleniacz

The work summarizes factors influencing on air emissions from various full-scale hazardous waste incinerators (rotary kiln, multiple hearth furnace, starved-air incinerator, fluidized bed incinerator, liquid injection incinerator). Air pollutant emissions from hazardous waste incineration can be minimized not only by flue-gas cleaning. There are many factors that influence on flue-gas composition and the quantity of air pollutants formed during incineration: the type, the composition and the quantity of waste, the way of waste introducing to the incinerator, excess air ratio, combustion temperature, retention time of exhaust gases etc. Special attention was paid to the loading of waste and incineration conditions …


Odpady Pestycydowe Jako Paliwo Zastępcze W Piecach Obrotowych Do Wypalania Klinkieru Cementowego, Marian Mazur, Robert Oleniacz, Marek Bogacki, Stanisław Słupek Oct 2001

Odpady Pestycydowe Jako Paliwo Zastępcze W Piecach Obrotowych Do Wypalania Klinkieru Cementowego, Marian Mazur, Robert Oleniacz, Marek Bogacki, Stanisław Słupek

Robert Oleniacz

The clinker burning plant is ideally suited for processing a wide variety of hazardous waste materials. High temperatures existing in cement kilns (ca. 1350-1450 Centigrades in the burning zone) as well as long gas-residence time (ca. 6-10 s) provide potentially excellent conditions for destruction of toxic organic compounds. Non-volatile compounds are retained in the solid phase and built into the clinker. A lot of other (for example acid gases) can also be absorbed by alkaline solid phase. Old pesticide wastes present a big problem in Poland now. They can be use as waste-derived fuels in cement kilns, especially in the …


Applicability Of General Scenarios To The Architecture Tradeoff Analysis Method, Len Bass, Mark H. Klein, Gabriel A. Moreno Sep 2001

Applicability Of General Scenarios To The Architecture Tradeoff Analysis Method, Len Bass, Mark H. Klein, Gabriel A. Moreno

Gabriel A. Moreno

The SEI has been developing a list of scenarios to characterize quality attributes. The SEI has also been conducting Architecture Tradeoff Analysis Method (ATAM) evaluations. One output of an ATAM evaluation is a collection of scenarios that relate to quality attribute requirements for the specific system being evaluated. In this report, we compare the scenarios elicited from five ATAM evaluations with the scenarios used to characterize the quality attributes. This effort was designed to validate the coverage of the existing set of general scenarios and to analyze trends in the risks uncovered in ATAM reports.


Spectral Energy Distribution Signatures Of Jovian Planets Around White Dwarf Stars., R. Ignace Sep 2001

Spectral Energy Distribution Signatures Of Jovian Planets Around White Dwarf Stars., R. Ignace

Richard Ignace

The problem of detecting Jovian-sized planets orbiting white dwarf stars is considered. Significant IR excesses result from warm Jupiters orbiting a white dwarf of Teff = 10,000 K at a distance of ~103 white dwarf radii (corresponding to ~102 Jupiter radii or a few tenths of an AU) with an orbital period of ~100 days. Such a planet will have a 10 µm flux density at its Wien peak that is comparable to the emission of the white dwarf at that wavelength. Although the white dwarf is much hotter than the planet, the planet will have peak …


Oral History Interview With Mark P. Mccahill, Philip L. Frana Sep 2001

Oral History Interview With Mark P. Mccahill, Philip L. Frana

Philip L Frana

In this oral history Mark P. McCahill, Assistant Director of Academic and Distributed Computing Services at the University of Minnesota, recounts his role as leader of the team that created the popular client/server software for organizing and sharing information on the Internet. McCahill also describes his work in the development of Pop Mail, Gopher VR, Forms Nirvana, the Electronic Grants Management System, and the University of Minnesota Portal.


Line Forces In Keplerian Circumstellar Disks And Precession Of Nearly Circular Orbits., K. G. Gayley, R. Ignace, S. P. Owocki Sep 2001

Line Forces In Keplerian Circumstellar Disks And Precession Of Nearly Circular Orbits., K. G. Gayley, R. Ignace, S. P. Owocki

Richard Ignace

We examine the effects of optically thick line forces on orbiting circumstellar disks, such as occur around Be stars. For radially streaming radiation, line forces are only effective if there is a strong radial velocity gradient, as occurs, for example, in a line-driven stellar wind. However, within an orbiting disk, the radial shear of the azimuthal velocity leads to strong line-of-sight velocity velocity gradients along nonradial directions. As such, in the proximity of a stellar surface extending over a substantial cone angle, the nonradial stellar radiation can impart a significant line force, even in the case of purely circular orbits. …


Terminal Speeds And Ion Fractions From [Caiv] 3.207 Μm In Three Single Wn Stars., Richard Ignace Sep 2001

Terminal Speeds And Ion Fractions From [Caiv] 3.207 Μm In Three Single Wn Stars., Richard Ignace

Richard Ignace

We report on the forbidden emission lines of [CaIV] at 3.207 μm and [NeIII] at 15.56 μm based on Infrared Space Observatory observations. The data set consists of three single Wolf-Rayet stars (WR 1, WR 134, and WR 136) and three binary systems (WR 11, WR 146, and WR 147). For the single stars, only the [CaIV] line was observed. Our primary objectives are to determine the wind terminal speed from the emission-line widths, derive ion number fractions, and discuss the relation between emission profile shapes and wind flow geometry. Compared to previous determinations of the terminal speed, we find …


Ocena Udziału Huty Katowice W Poziomie Opadu Pyłu, Ołowiu I Kadmu Na Powierzchnię Terenu Wokół Zakładu, Marian Mazur, Robert Oleniacz, Marek Bogacki Sep 2001

Ocena Udziału Huty Katowice W Poziomie Opadu Pyłu, Ołowiu I Kadmu Na Powierzchnię Terenu Wokół Zakładu, Marian Mazur, Robert Oleniacz, Marek Bogacki

Robert Oleniacz

The paper presents the results of modeling of deposition on the land surface of dust, lead and cadmium emitted from the "Katowice" Steelworks. The calculations were carried out in the vicinity of the location of the dust deposition measuring points existing around the plant. Computational data were compared with the results obtained from direct measurements for the same calendar year. The responsibility of this plant in shaping the level of dust and heavy metal deposition in the region of the protective zone was determined.

English title: Participation of the "Katowice" Steelworks in the level of dust, lead and cadmium deposition …


Prognoza Wpływu Na Stan Zanieczyszczenia Powietrza Procesu Unieszkodliwiania Odpadów Pestycydowych W Piecu Cementowym, Marian Mazur, Robert Oleniacz, Marek Bogacki Sep 2001

Prognoza Wpływu Na Stan Zanieczyszczenia Powietrza Procesu Unieszkodliwiania Odpadów Pestycydowych W Piecu Cementowym, Marian Mazur, Robert Oleniacz, Marek Bogacki

Robert Oleniacz

The paper presents the general conditions associated with running of pesticide waste co-incineration in rotary kilns for cement clinker burning, and describes the behavior of toxic substances entering to this process with waste materials or forming as the result of thermal decomposition. Additional air emissions and their impact on air quality were also assessed.

English title: Prediction of the impact on the state of air pollution for the process of pesticide waste disposal in a cement kiln.


Parametric And Nonparametric Methods For Understanding The Relationship Between Carcinogen-Induced Dna Adduct Levels In Distal And Proximal Regions Of The Colon., Jeffrey S. Morris, Naisyin Wang, Joanne R. Lupton, Robert S. Chapkin, Nancy D. Turner, Mee-Young Hong, Raymond J. Carroll Sep 2001

Parametric And Nonparametric Methods For Understanding The Relationship Between Carcinogen-Induced Dna Adduct Levels In Distal And Proximal Regions Of The Colon., Jeffrey S. Morris, Naisyin Wang, Joanne R. Lupton, Robert S. Chapkin, Nancy D. Turner, Mee-Young Hong, Raymond J. Carroll

Jeffrey S. Morris

An important problem in studying the etiology of colon cancer is understanding the relationship between DNA adduct levels (broadly, DNA damage) in cells within colonic crypts in distal and proximal parts of the colon, following treatment with a carcinogen and different types of diet. In particular, it is important to understand whether rats who have elevated adduct levels in particular positions in distal region crypts also have elevated levels in the same positions of the crypts in proximal regions, and whether this relationship depends on diet. We cast this problem as estimating the correlation function of two responses as a …


The Dissolution Of Dnapls In Variable Aperture Fractures, Sarah E. Dickson Sep 2001

The Dissolution Of Dnapls In Variable Aperture Fractures, Sarah E. Dickson

Sarah E Dickson

No abstract provided.


A Cooperative Molecular Modeling Exercise— The Hypersurface As Classroom, Christopher J. Cramer, Bethany L. Kormos, Paul Winget, Vanessa M. Audette, Jeremy M. Beebe, Carolyn S. Brauer, W.Russ Burdick, Eric W. Cochran, Brian M. Eklov, Timothy J. Giese, Yongseok Jun, Lakshmi S.D. Kesavan, Christopher R. Kinsinger, Mikhail E. Minyaev, Ramkumar Rajamani, Jonathon S. Salsbury, John M. Stubbs, Jack T. Surek, Jason D. Thompson, Vincent A. Voelz, Collin D. Wick, Ling Zhang Sep 2001

A Cooperative Molecular Modeling Exercise— The Hypersurface As Classroom, Christopher J. Cramer, Bethany L. Kormos, Paul Winget, Vanessa M. Audette, Jeremy M. Beebe, Carolyn S. Brauer, W.Russ Burdick, Eric W. Cochran, Brian M. Eklov, Timothy J. Giese, Yongseok Jun, Lakshmi S.D. Kesavan, Christopher R. Kinsinger, Mikhail E. Minyaev, Ramkumar Rajamani, Jonathon S. Salsbury, John M. Stubbs, Jack T. Surek, Jason D. Thompson, Vincent A. Voelz, Collin D. Wick, Ling Zhang

Eric W. Cochran

Quantum chemistry has been a staple of undergraduate curricula for several decades. For the most part, however, it has been the rare course in quantum chemistry that advances much beyond the hydrogen atom (or perhaps H2) in terms of describing the electronic structure of real molecular systems. Driven in part by staggering advances in computer technology during the last 15 years or so, which have rendered possible on a laptop calculations that once would have taxed the largest mainframes available, this situation now seems to be changing (1–3).