Proceedings of the National Academy of Sciences of the United States of America, Vol. 114, No. 12 (March 21, 2017), pp. 3050-3055 (6 pages) NiFe oxyhydroxide materials are highly active ...
Density Functional Theory (DFT) has emerged as a pivotal tool in quantum mechanical simulations for investigating the electronic structure of matter, offering a balance between computational ...
We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as ...
Morning Overview on MSN
Quantum calculations reveal hidden chemistry inside ice
Inside what looks like a simple block of frozen water, quantum mechanics is quietly rewriting the rules of chemistry. New ...
New research shows that the electronic structure of metals can strongly affect their mechanical properties. New research from the University of Birmingham shows that the electronic structure of metals ...
A collaborative European research team led by physicists from Slovak Academy of Sciences has theorized a new approach to ...
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