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139 Current news about the topic computer simulations

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The fast dance of electron spins

Chemists investigate the interactions of metal complexes and light

07-Oct-2019

Metal complexes show a fascinating behavior in their interactions with light, which for example is utilized in organic light emitting diodes, solar cells, quantum computers, or even in cancer therapy. In many of these applications, the electron spin, a kind of inherent rotation of the electrons, ...

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Atomically precise models improve understanding of fuel cells

Computer simulations using models based on real-world atomic structures from microscope observations shed new light on the reaction pathways in fuel cells

23-Jul-2019

Simulations from researchers in Japan provide new insights into the reactions occurring in solid-oxide fuel cells by using realistic atomic-scale models of the active site at the electrode based on microscope observations as the starting point. This better understanding could give clues on ways ...

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How acids behave in ultracold interstellar space

12-Jun-2019

Solvated acids tend to release a proton. However, they display more complex behaviour under space conditions. Bochum-based researchers from the Cluster of Excellence Ruhr Explores Solvation (Resolv), together with cooperation partners from Nijmegen, have investigated how acids interact with water ...

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How to program materials

Predict the properties of composite materials

23-May-2019

Can the properties of composite materials be predicted? Empa scientists have mastered this feat and thus can help achieve research objectives faster. This leads, for instance, to better recycling techniques and electrically conductive synthetic materials for the solar industry. Ali Gooneie ...

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Keep in touch, use the vacuum! How mirrors can control physics and chemistry

14-Feb-2019

Hamburg scientists’ theory of polaritonically amplified energy transfer over long distances between molecules paves the way for a new level of chemical engineering and ‘spooky chemistry’. Scientists from the Theory Department of the Max Planck Institute for the Structure and Dynamics of Matter ...

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The force of the vacuum

Scientists’ theory of polaritonically amplified electron lattice interaction reveals new material design possibilities

07-Dec-2018

Scientists from the Theory Department of the Max Planck Institute for the Structure and Dynamics of Matter (MPSD) at the Center for Free-Electron Laser Science (CFEL) in Hamburg have shown through theoretical calculations and computer simulations that the force between electrons and lattice ...

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Intense tests reveal elusive, complex form of common element

12-Nov-2018

An unusually complex form of one of the most abundant chemical elements on Earth has been revealed in the lab for the first time. Researchers created a crystallised version of nitrogen - which at normal conditions is the main constituent of air - by subjecting it to extreme pressures and ...

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Spaced-out nanotwins make for stronger metals

06-Nov-2018

Researchers from Brown University and the Institute of Metals Research at the Chinese Academy of Sciences have found a new way to use nanotwins -- tiny linear boundaries in a metal's atomic lattice that have identical crystalline structures on either side -- to make stronger metals. The ...

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A solar cell that does double duty for renewable energy

Artificial photosynthesis system that generates hydrogen fuel and electricity at the same time

31-Oct-2018

In the quest for abundant, renewable alternatives to fossil fuels, scientists have sought to harvest the sun's energy through "water splitting," an artificial photosynthesis technique that uses sunlight to generate hydrogen fuel from water. But water-splitting devices have yet to live up to their ...

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Brown U. awarded $3.5 million to speed up atomic-scale computer simulations

24-Sep-2018

With a new grant from the U.S. Department of Energy, a Brown University-led research team will use machine learning to speed up atom-level simulations of chemical reactions and the properties of materials. "Simulations provide insights into materials and chemical processes that we can't readily ...

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