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UrduResearchers have developed an automated workflow that could accelerate the discovery of new pharmaceutical drugs and other useful products. The new approach could enable real-time reaction analysis and identify new chemical-reaction products much faster than current laboratory methods.
Tag: density functional theory
Seeing electron orbital signatures
No one will ever be able to see a purely mathematical construct such as a perfect sphere. But now, scientists using supercomputer simulations and atomic resolution microscopes have imaged the signatures of electron orbitals, which are defined by mathematical equations of quantum mechanics and predict where an atom’s electron is most likely to be.
Imaging the Chemical Fingerprints of Molecules
Experiment, theory, and simulation show basic chemical properties are imprinted in atomic force microscope images and may help ID unknown molecules.
Designing Materials from First Principles with Yuan Ping
The UC Santa Cruz professor uses computing resources at Brookhaven Lab’s Center for Functional Nanomaterials to run calculations for quantum information science, spintronics, and energy research.
Making a Material World Better, Faster Now: Q&A With Materials Project Director Kristin Persson
Berkeley Lab’s Kristin Persson shares her thoughts on what inspired her to launch the Materials Project online database, the future of materials research and machine learning, and how she found her own way into a STEM career.
Resolving the self-interaction correction paradox in molecular modeling
Nearly all computer models of molecules and materials are based on density functional theory (DFT) approximations. Several methods exist for correcting self-interaction error in DFT approximations that work well for some chemical arrangements but not others. A new method removes self-interaction errors without hurting accuracy.