Orbital-free density functional theory (OFDFT) represents a promising reformulation of quantum mechanics for materials and molecular simulations. By expressing the kinetic energy solely as a ...
Knowing where the electrons are within a molecule can go a long way to explaining its structure, its properties, and its reactivity. Chemists use density functional theory (DFT) methods, ...
Neurodegenerative disorders are defined by progressive neuronal dysfunction and death, in which oxidative stress is recognized as a central contributor to ...
Researchers from China University of Petroleum (East China), in collaboration with international partners, have reported a ...
In 2018, climate simulations were the third-largest use of computing cycles at a leading U.S. supercomputing cluster. The study of quarks and other subatomic particles came in second. Topping the list ...
When experiments are impractical, density functional theory (DFT) calculations can give researchers accurate approximations of chemical properties. The mathematical equations that underpin the ...
The pressing need for effective greenhouse gas emission reduction strategies has intensified the focus on converting CO 2 and methane (CH 4) into useful chemicals like syngas. The dry reforming of ...
Researchers from China University of Petroleum (East China), in collaboration with international partners, have reported a comprehensive review of ...
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