In the fields of chemistry and materials, most successful, widely used machine learning schemes introduced over the last decade aim to model molecular energies or interatomic potentials. Accordingly, the representations used ...
Analytical Chemistry
Jan 10, 2022
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6
Atomic environment fingerprints, or structural descriptors, are used to describe the chemical environment around a reference atom. Encoding information such as bond-lengths to neighboring atoms or coordination numbers, these ...
General Physics
Jan 10, 2022
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21
Scientists have synthesized tetrafluoride powders of four radioactive elements—thorium, uranium, neptunium, and plutonium. These four elements are actinides, a series of heavy and radioactive elements. Tetrafluoride powders ...
Materials Science
Oct 8, 2021
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9
Chemists create catalysts for use in industry and other applications. One of the methods to create these catalysts is by using light to break down organometallic compounds—substances that include both metals and carbon. ...
Materials Science
Jul 30, 2021
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169
Machine learning, a data analysis method used to automate analytical model building, has reshaped the way scientists and engineers conduct research. A branch of artificial intelligence (AI) and computer science, the method ...
Materials Science
Jul 21, 2021
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48
Graphene may be among the most exciting scientific discoveries of the last century. While it is strikingly familiar to us—graphene is considered an allotrope of carbon, meaning that it essentially the same substance as ...
Nanomaterials
Jun 4, 2021
1
54
Members of the CEST group published a recent paper introducing a novel method to calculate CD spectra in the open source GPAW code. The publication shows that the implemented approach is more efficient than the commonly used ...
Nanophysics
Apr 1, 2021
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0
Researcher Remco Hartkamp and Ph.D. student Max Döpke of the Process & Energy Department have taken an important step in making simulation results for electrokinetic transport more reliable by using molecular simulations. ...
Condensed Matter
Mar 3, 2021
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18
A team of researchers lead by the University of Tsukuba have created a new theoretical model to understand the spread of vibrations through disordered materials, such as glass. They found that as the degree of disorder increased, ...
General Physics
Jan 15, 2021
0
14
A recent special issue of the Journal of Chemical Physics highlights Pacific Northwest National Laboratory's (PNNL) contributions to developing two prominent open-source software packages for computational chemistry used ...
General Physics
Jan 7, 2021
1
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