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Browse by Category: Chemistry
Chemistry education program spotlighted in D.C.
NCSA'ers Edee Norman Wiziecki and Dave Mattson will be in Washington, D.C., this week to spotlight the Institute for Chemistry Literacy Through Computational Science. They are participating in an an Education Technology Showcase on Capitol Hill on Nov. 4.
Release date: 2009-11-03
Institute for Chemistry Literacy Through Computational Science
As part of the ICLCS, rural school teachers refresh their chemistry skills and learn to use computational tools in the classroom. Teachers in the program discuss their experiences.
Release date: 2009-09-01
The perfect pair
Researchers rely on NCSA's Mercury to overcome a major barrier in shrinking capacitors for microelectronics use.
Release date: 2009-08-25
Hydrogen harvest
A computational approach and NCSA resources help MIT researchers better understand the process of manufacturing hydrogen.
Release date: 2009-08-25
A radioactive topic
Materials used for radioactive-waste storage must be especially resilient. NCSA and TeraGrid resources help researchers identify and understand next-generation candidates.
Release date: 2009-08-25
Power to change everyday life
Release date: 2009-08-18
Exotic molecules
Understanding of the chemical bonding of many elements has been fundamentally changed by chemists at the University of Virginia, who rely on NCSA resources to verify their results.
Release date: 2009-04-15
New molecular force probe stretches molecules, atom by atom
Release date: 2009-03-30
A real can of worms
University of Michigan engineers model the entangled polymer strands that make up plastic products and textiles on your store shelves.
Release date: 2008-12-02
Reflecting chemical intuition
University of Illinois researcher Todd Martinez teams with NCSA to speed chemistry simulations and improve the way the results are stored and studied.
Release date: 2008-10-07
Something in the water
Researchers at the University of Puerto Rico use NCSA resources to engineer methods of removing drugs from drinking water supplies -- and to educate the next generation of engineers.
Release date: 2008-10-07
NCSA expands access to modeling software for educators
Release date: 2008-09-12
Transforming Chemistry Education
The Institute for Chemistry Literacy through Computational Science aims to improve chemistry education by giving teachers from Illinois' rural schools hands-on experience with the computational, visualization, and collaboration tools used by researchers.
Release date: 2008-06-16
Challenges in the Simulation of Chemical Dynamics
University of Illinois researcher Todd Martinez teams with NCSA to speed chemistry simulations and improve the way the results are stored and studied.
Release date: 2008-06-10
Essential cyber-resources
Angela Wilson, a chemistry researcher from the University of North Texas, explains how essential supercomputing resources at NCSA and other National Science Foundatino centers have been to her research and to persuading her institution to invest in research computing.
Release date: 2008-04-01
Power to the people
CSE-Online opens the door to high-performance computing for chemistry researchers, educators, and students.
Release date: 2007-11-08
Illinois educators gain skills through summer institute at NCSA
Release date: 2007-06-07
Five in focus, Spring 2007
Release date: 2007-05-10
A delicate balance
In order to effectively harness the energy created by networks of nitrogen atoms, scientists need to add stability to these systems without sacrificing too much energy output.
Release date: 2007-05-10
Creating the next generation of researchers
Release date: 2007-05-10
The steps between
Below the nanometer level, flaws in the surfaces of crystalline silicon yield unexplored worlds ripe for colonization with data.
Release date: 2007-05-09
Petascale chemistry
Computational chemists are rising to the challenge of developing applications for petascale computing.
Release date: 2007-05-01
A structured environment
Researchers use NCSA's Tungsten to investigate the protein lymphotactin, the gating pathways of mechanosensitive channels, and an allosteric signaling protein.
Release date: 2007-04-03
Broadening access to computational chemistry
New capabilities are available to chemistry researchers, educators and students thanks to a collaboration among the University of Utah, NCSA, and TeraGrid. Through a TeraGrid community account and the CSE-Online cyberenvironment, a broader community of users is now able to access the power of high-performance computers.
Release date: 2007-03-26
Lymphotactin shape-changes revealed using Tungsten
Researchers from the University of Wisconsin, led by chemist Qiang Cui, are using Tungsten to simulate the impact of temperature and salt concentration on lymphotactin, a protein that has been linked to autoimmune diseases and to the rejection of transplanted organs.
Release date: 2006-07-18
Tungsten runs guide fuel-cell research
Release date: 2006-07-11
It's All in the Solution
Combining molecular dynamics and quantum mechanics, a Hope College chemistry professor and his student are developing a computational method in order to study how substances dissolve.
Release date: 2004-12-14
Plotting Pores
By studying the porous structure and adsorptive properties of sol‑gels, a Washington University researcher might be able to create new materials.
Release date: 2004-10-19
Toward Computing Crystal Forms
A team of scientists from Syracuse University uses periodic quantum chemical calculations to figure the limits of molecular quantum theory in describing molecular crystal properties.
Release date: 2004-06-15
Butterfly Bending
A University of Kentucky professor investigates how some of the reactions that sustain life might depend on the interactions of a few electrons.
Release date: 2004-04-20
Forecasting with Chemicals
NCSA supercomputers help predict and resolve fleeting reaction details that puzzle organic chemists.
Release date: 2004-03-23
Quantum Playgrounds
Researchers at the University of Georgia analyze the electronic structures of transition-metal carbide nanoparticles.
Release date: 2004-02-24
Tracking Cagey Compounds
Cage-like organic molecules don't always follow the rules, so researchers are using supercomputing calculations to follow the paths these compounds take in complex reactions.
Release date: 2004-02-10
Catch the Wave
Pennsylvania State University researchers catalog the quantum-mechanical features of thousands of biological macromolecules.
Release date: 2004-01-13
Electronic Structures of Molecules
Creating light-emitting silicon nanocrystals starts with calculating the molecular structures that will yield the desired results.
Release date: 2003-08-26
Beneath the Surface of Pollution Control
Nanoparticle research provides fuel for future catalyst designs.
Release date: 2003-07-15
Message Received
University of Kansas researchers model the structure and dynamics of a calcium-binding protein responsible for passing myriad messages throughout the body.
Release date: 2003-04-29
Rush Hour
Scientists zero in on how ion channels coordinate the high-volume passage of potassium into and out of cells.
Release date: 2002-10-22
As the ODCase may be
Theoretical chemists at Rutgers University use Alliance resources to search for the elusive mechanism of one of the world's most proficient enzymes.
Release date: 2002-10-08
Catalysts Really Rock
Computational methods are helping chemists unravel the complexities of inorganic catalysts with possible implications for ozone depletion and the automotive industry.
Release date: 2001-12-11
Stuck in the Middle
Where experiment and theory overlap, Stanford University researchers explore the behavior of organic and inorganic molecules on semiconductors' silicon surfaces
Release date: 2001-10-23
Staying Flexible
A new method of determining the conformation of polysaccharides, developed using Alliance resources at the University of Kentucky, could prove significant in the pharmaceutical and medical industries.
Release date: 2001-02-13
Clearing the Air
Molecular dynamics research at the University of Illinois is giving scientists a fundamental understanding of the chemistry behind what may someday become a method of disposing of excess greenhouse gases.
Release date: 2000-10-03
Puzzling Proteins
The Effective Fragment Potential simulation method being perfected using Alliance resources will help researchers overcome one of the biggest challenges in modeling proteins-size.
Release date: 2000-07-18
Seeing the Light
Klaus Schulten has always studied cellular activities of one kind or another. And he has always turned to the latest computer technology to further his research.
Release date: 2000-03-28
The Protein Solution
Understanding how proteins form could yield unimagined medical and scientific possibilities. But simulating protein formation requires vast resources. Computational chemist Ronald Levy develops methods for reducing the time simulations need.
Release date: 1999-12-14
Peeling Away the Layers
Plastics and other polymers are spun into everything from soda bottles to car parts. A new computational tool is helping scientists better understand and refine the reactions that create these mainstays of industry.
Release date: 1999-11-02
A Polymer Forest
Polymer brushes, which are basically minuscule filaments of plastic, are being fashioned into products as different as paint additives and electrically controlled optical switches. Computer simulations are testing the theory underlying these advances.
Release date: 1999-10-05
Looking for Recognition
The amiloride molecule is discriminating, preferring to bind with only certain stretches of DNA. Understanding why could mean advances in chemical engineering and drug design.
Release date: 1999-09-21
Sharpening Chemical Tools
Lithium compounds, which are common tools for synthesizing other compounds, can look similar yet have radically different properties. Computer simulations may reveal why.
Release date: 1999-09-07
Seeing Microtubules Inside A Cell
Deciphering the amino acid sequence of all-important subcellular structures called microtubules took seven years. Researchers believe that new imaging processes from the Alliance will speed up the next stage of their research.
Release date: 1999-03-23
Giving Electrons A Nudge, One At A Time
A particle of light flies out of the sun, travels 8 minutes and 20 seconds, 93 million miles, down through Earth's atmosphere and hits a leaf on a plant. Within the leaf, a molecule of chlorophyll absorbs the energy, knocking one of its electrons into an excited state. A ring-shaped molecule called a quinone transfers the excited electron away from the chlorophyll and then shepherds it to a second quinone. The plant has now stored the sunlight energy in the electric field between the negatively charged quinone and the now positively charged chlorophyll -- a tiny battery, in other words.
Release date: 1998-11-02
Catalyst Unveiled
One-fourth to one-half of all products produced worldwide depend on the use of catalysts in at least one step in their production. These production processes range from the synthesis of drugs to the manufacture of plastics.
Release date: 1998-10-06
Making A Metal Out Of Hydrogen
This is the hydrogen scientists know best--the forms they have measured, modeled, and analyzed for decades. But there are other manifestations of hydrogen that, until recently, have eluded investigation. Place this simple element in extremes of temperature and pressure, and it will display a range of personalities that are surprising and profound.
Release date: 1998-05-19
A New View On Atoms
For Diana Farkas, a researcher at the Center for Modeling and Simulation in Materials Science at Virginia Tech (VT), that means studying the development of fractures in intermetallic alloys by examining the alloys, especially their defects, atom by atom. For more than 12 years, Farkas and her research team have studied new and promising alloys at the atomic level, looking at the bonds between atoms in defective alloy crystals, and how they behave under different levels of external applied stress.
Release date: 1998-05-08
Stretchy Molecules in Low-Drag Solutions
During World War II, researchers at Edgewood Arsenal in Maryland found something they didn't expect to find. They were curious about gelled gasoline, the thick, jelly-like substance used in flame throwers--formed by adding a chemical thickener, such as aluminum soap, to gasoline. The researchers noticed that at high flow rates the thickened gas flowed with less pressure, as much as 50 percent lower drag, than the liquid.
Release date: 1998-02-24
New Matter: Friction Free Hydrogen
Add enough antifreeze and the water in your car's cooling system will keep on flowing through the iciest winter. Applying basically the same idea, say NCSA physicists David Ceperley and M. Carmen Gordillo, you can prevent hydrogen from freezing into a solid as it usually does at low temperatures (below 14° Kelvin). Their simulations show, furthermore, that when it gets even chillier (1.2° K) this unfreezable liquid hydrogen shifts to the strange, frictionless state of matter known as superfluidity.
Release date: 1998-01-13
QMC and the Smallest Buckyball
For several years now, quantum Monte Carlo (QMC) has been like an actor awaiting his big break. This unconventional "stochastic," or statistical, approach for predicting the behavior of subatomic particles has successfully described a few systems, such as electron gas and small molecules, but it hasn't found a blockbuster application that will propel this relative newcomer into mainstream methodologies. Scarcely 10 percent of physicists and chemists who investigate quantum mechanics -- the science that examines the world of protons, electrons, and other subatomic particles -- apply QMC to their problems.
Release date: 1997-02-04
