MAGUS: machine learning and graph theory assisted universal structure searcher
Crystal structure predictions based on first-principles calculations have gained great
success in materials science and solid state physics. However, the remaining challenges …
success in materials science and solid state physics. However, the remaining challenges …
Machine learning accelerates quantum mechanics predictions of molecular crystals
Quantum mechanics (QM) approaches (DFT, MP2, CCSD (T), etc.) play an important role in
calculating molecules and crystals with a high accuracy and acceptable efficiency. In recent …
calculating molecules and crystals with a high accuracy and acceptable efficiency. In recent …
Nanosecond X-ray diffraction of shock-compressed superionic water ice
Since Bridgman's discovery of five solid water (H2O) ice phases in 1912, studies on the
extraordinary polymorphism of H2O have documented more than seventeen crystalline and …
extraordinary polymorphism of H2O have documented more than seventeen crystalline and …
Pressure-induced symmetry-lowering transition in dense nitrogen to layered polymeric nitrogen (LP-N) with colossal Raman intensity
We present the discovery of a novel nitrogen phase synthesized using laser-heated
diamond anvil cells at pressures between 120–180 GPa well above the stability field of …
diamond anvil cells at pressures between 120–180 GPa well above the stability field of …
Perspective: Crystal structure prediction at high pressures
Y Wang, Y Ma - The Journal of chemical physics, 2014 - pubs.aip.org
Crystal structure prediction at high pressures unbiased by any prior known structure
information has recently become a topic of considerable interest. We here present a short …
information has recently become a topic of considerable interest. We here present a short …
[HTML][HTML] Chemistry under extreme conditions: Pressure evolution of chemical bonding and structure in dense solids
CS Yoo - Matter and Radiation at Extremes, 2020 - pubs.aip.org
Recent advances in high-pressure technologies and large-scale experimental and
computational facilities have enabled scientists, at an unprecedented rate, to discover and …
computational facilities have enabled scientists, at an unprecedented rate, to discover and …
[HTML][HTML] On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures
Density-functional theory (DFT) has been widely used to study water and ice for at least 20
years. However, the reliability of different DFT exchange-correlation (xc) functionals for water …
years. However, the reliability of different DFT exchange-correlation (xc) functionals for water …
Predicting crystal structures and properties of matter under extreme conditions via quantum mechanics: the pressure is on
E Zurek, W Grochala - Physical Chemistry Chemical Physics, 2015 - pubs.rsc.org
Experimental studies of compressed matter are now routinely conducted at pressures
exceeding 1 mln atm (100 GPa) and occasionally at pressures greater than 10 mln atm (1 …
exceeding 1 mln atm (100 GPa) and occasionally at pressures greater than 10 mln atm (1 …
Structure and properties of water in its various states
MF Chaplin - Encyclopedia of water: science, technology, and …, 2019 - Wiley Online Library
Water is a unique substance with properties that are not predictable from those of other
materials. It has a complex phase space where all of its physical and structural forms …
materials. It has a complex phase space where all of its physical and structural forms …
A new phase diagram of water under negative pressure: The rise of the lowest-density clathrate s-III
Y Huang, C Zhu, L Wang, X Cao, Y Su, X Jiang… - Science …, 2016 - science.org
Ice and ice clathrate are not only omnipresent across polar regions of Earth or under
terrestrial oceans but also ubiquitous in the solar system such as on comets, asteroids, or icy …
terrestrial oceans but also ubiquitous in the solar system such as on comets, asteroids, or icy …