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 …
Structure, bonding, and mineralogy of carbon at extreme conditions
The nature and extent of Earth's deep carbon cycle remains uncertain. This chapter
considers high-pressure carbon-bearing minerals, including those of Earth's mantle and …
considers high-pressure carbon-bearing minerals, including those of Earth's mantle and …
Liquid–liquid transition and critical point in sulfur
L Henry, M Mezouar, G Garbarino, D Sifré, G Weck… - Nature, 2020 - nature.com
The liquid–liquid transition (LLT), in which a single-component liquid transforms into another
one via a first-order phase transition, is an intriguing phenomenon that has changed our …
one via a first-order phase transition, is an intriguing phenomenon that has changed our …
[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 …
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 …
Thermodynamic properties of supercritical carbon dioxide: Widom and Frenkel lines
YD Fomin, VN Ryzhov, EN Tsiok, VV Brazhkin - Physical Review E, 2015 - APS
Supercritical fluids are widely used in a number of important technological applications, yet
the theoretical progress in the field has been rather moderate. Fairly recently, a new …
the theoretical progress in the field has been rather moderate. Fairly recently, a new …
Transition metal single atom embedded GaN monolayer surface for efficient and selective CO 2 electroreduction
Single-atom catalysts (SACs) have attracted attention for electrochemical conversion of CO2
into valuable products using renewable electricity. Herein, by means of density functional …
into valuable products using renewable electricity. Herein, by means of density functional …
Equation of State of Shock Compressed to 1 TPa
LE Crandall, JR Rygg, DK Spaulding, TR Boehly… - Physical Review Letters, 2020 - APS
Equation-of-state (pressure, density, temperature, internal energy) and reflectivity
measurements on shock-compressed CO 2 at and above the insulating-to-conducting …
measurements on shock-compressed CO 2 at and above the insulating-to-conducting …
Crystalline polymeric carbon dioxide stable at megabar pressures
Carbon dioxide is a widespread simple molecule in the Universe. In spite of its simplicity it
has a very complex phase diagram, forming both amorphous and crystalline extended …
has a very complex phase diagram, forming both amorphous and crystalline extended …
Novel high-pressure calcium carbonates
Calcium and magnesium carbonates are believed to be the host compounds for most of the
oxidized carbon in the Earth's mantle. Here, using the evolutionary crystal structure …
oxidized carbon in the Earth's mantle. Here, using the evolutionary crystal structure …