Steady-state density functional theory
NUS computational scientists have developed a new version of the density functional theory (DFT) to study nanoscale devices.
General Physics
Jun 2, 2017
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8
News tagged with density functional theory
Supercomputer simulations to design rigid fluorescent molecules for clarifying protein structure and dynamics
Most methods for the structural characterization of biomolecules, such as X-ray crystallography or electron microscopy, require static or crystallized samples. Attaching fluorescent molecules to protein surfaces, however, ...
Biochemistry
May 31, 2017
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4
Researchers discover mechanism that controls bone formation and function
An international, multidisciplinary research team, including an engineering professor at the University of Arkansas, has discovered a mechanism that controls the formation and function of plate-like nanocrystals that play ...
Bio & Medicine
May 31, 2017
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112
New material raises questions about theoretical models of superconductivity
The U.S. Department of Energy's Ames Laboratory has successfully created the first pure, single-crystal sample of a new iron arsenide superconductor, CaKFe4As4, and studies of this material have called into question some ...
Superconductivity
Mar 10, 2017
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20
Creating atomic scale nanoribbons
Silicon crystals are the semiconductors most commonly used to make transistors, which are critical electronic components used to carry out logic operations in computing. However, as faster and more powerful processors are ...
Nanophysics
Jan 19, 2017
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553
Studies of electron density lead to discovery of disturbing trends in modern computational chemistry
When chemists include some theory in their papers, it usually means that they will perform some quantum-chemical calculations of the participating molecules. This generally means solving a series of extremely complex equations ...
Materials Science
Jan 5, 2017
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500
Studying structure to understand function within 'material families'
As Francis Crick, one of Britain's great scientists, once said: "If you want to understand function, study structure." Within the realm of chemical physics, a clear example of this is the two forms of carbon—diamond and ...
Materials Science
Nov 8, 2016
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13
Toward cost-effective polymer electrolyte fuel cells
As we enter the age of hybrid, electric and self-driving cars, interest remains high in finding the next generation of fuel cell technology that is low cost, long lasting and mass producible. In recent years, fuel cell research ...
Materials Science
Sep 2, 2016
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0
New material discovery allows study of elusive Weyl fermion
Researchers at the U.S. Department of Energy's Ames Laboratory have discovered a new type of Weyl semimetal, a material that opens the way for further study of Weyl fermions, a type of massless elementary particle hypothesized ...
General Physics
Aug 12, 2016
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Nanodevice, build thyself
As we continue to shrink electronic components, top-down manufacturing methods begin to approach a physical limit at the nanoscale. Rather than continue to chip away at this limit, one solution of interest involves using ...
Nanophysics
Jan 14, 2016
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