[PDF][PDF] Ab initio molecular dynamics: Theory and implementation
D Marx, J Hutter - Modern methods and algorithms of quantum …, 2000 - juser.fz-juelich.de
Up to this point, the electronic structure method to calculate the ab initio forces rIh jHej i was
not speci ed in detail. It is immediately clear that ab initio molecular dynamics is not tied to …
not speci ed in detail. It is immediately clear that ab initio molecular dynamics is not tied to …
Effects of high pressure on molecules
RJ Hemley - Annual Review of Physical Chemistry, 2000 - annualreviews.org
Recent high-pressure studies reveal a wealth of new information about the behavior of
molecular materials subjected to pressures well into the multimegabar range (several …
molecular materials subjected to pressures well into the multimegabar range (several …
Quartzlike carbon dioxide: an optically nonlinear extended solid at high pressures and temperatures
V Iota, CS Yoo, H Cynn - Science, 1999 - science.org
An extended-solid phase, carbon dioxide phase V (CO2-V), was synthesized in a diamond
anvil cell by laser heating the molecular orthorhombic phase, carbon dioxide phase III …
anvil cell by laser heating the molecular orthorhombic phase, carbon dioxide phase III …
Crystal structure of carbon dioxide at high pressure:“Superhard” polymeric carbon dioxide
The crystal structures of two molecular phases (I and III) and a polymeric phase (V) of CO 2
have been investigated to 60 GPa. CO 2− I (Pa 3) transforms to CO 2− III (Cmca) at 12 GPa …
have been investigated to 60 GPa. CO 2− I (Pa 3) transforms to CO 2− III (Cmca) at 12 GPa …
[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 …
Simulation of structural phase transitions by metadynamics
We describe here in detail the recently introduced methodology for simulation of structural
transitions in crystals. The applications of the new scheme are illus trated on various kinds of …
transitions in crystals. The applications of the new scheme are illus trated on various kinds of …
High-energy-density extended CO solid
Covalently bonded extended phases of molecular solids made of first-and second-row
elements at high pressures are a new class of materials with advanced optical, mechanical …
elements at high pressures are a new class of materials with advanced optical, mechanical …
High-pressure synthesized materials: treasures and hints
VV Brazhkin - High Pressure Research, 2007 - Taylor & Francis
This short review covers some particular aspects of the production of new materials under
high pressures. Despite the fact that there is an extremely wide range of new high-pressure …
high pressures. Despite the fact that there is an extremely wide range of new high-pressure …
Pressure-Induced Solid Carbonates from Molecular CO2 by Computer Simulation
S Serra, C Cavazzoni, GL Chiarotti, S Scandolo… - Science, 1999 - science.org
A combination of ab initio molecular dynamic simulations and fully relaxed total energy
calculations is used to predict that molecular CO2 should transform to nonmolecular …
calculations is used to predict that molecular CO2 should transform to nonmolecular …
Pressure-induced polymerization of carbon monoxide: Disproportionation and synthesis of an energetic lactonic polymer
We have studied pressure-induced chemical reactions in carbon monoxide using both a
diamond anvil cell and a modified large volume press. Our spectroscopic data reveal that …
diamond anvil cell and a modified large volume press. Our spectroscopic data reveal that …