Ab initio molecular dynamics: basic concepts, current trends and novel applications
ME Tuckerman - Journal of Physics: Condensed Matter, 2002 - iopscience.iop.org
The field of ab initio molecular dynamics (AIMD), in which finite temperature molecular
dynamics (MD) trajectories are generated with forces obtained from accurate'on the …
dynamics (MD) trajectories are generated with forces obtained from accurate'on the …
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 …
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 …
Advances in the experimental exploration of water's phase diagram
CG Salzmann - The Journal of chemical physics, 2019 - pubs.aip.org
Water's phase diagram displays enormous complexity with currently 17 experimentally
confirmed polymorphs of ice and several more predicted computationally. For almost 120 …
confirmed polymorphs of ice and several more predicted computationally. For almost 120 …
Experimental evidence for superionic water ice using shock compression
In stark contrast to common ice, I h, water ice at planetary interior conditions has been
predicted to become superionic with fast-diffusing (that is, liquid-like) hydrogen ions moving …
predicted to become superionic with fast-diffusing (that is, liquid-like) hydrogen ions moving …
Superionic and metallic states of water and ammonia at giant planet conditions
The phase diagrams of water and ammonia were determined by constant pressure ab initio
molecular dynamic simulations at pressures (30 to 300 gigapascal) and temperatures (300 …
molecular dynamic simulations at pressures (30 to 300 gigapascal) and temperatures (300 …
Understanding modern molecular dynamics: Techniques and applications
ME Tuckerman, GJ Martyna - The Journal of Physical Chemistry B, 2000 - ACS Publications
Recent advances in molecular dynamics methodology have made it possible to study
routinely the microscopic details of chemical processes in the condensed phase using high …
routinely the microscopic details of chemical processes in the condensed phase using high …
Rich proton dynamics and phase behaviours of nanoconfined ices
Water confined in nanopores is ubiquitous in geological, planetary and biological
environments and in nanofluidic settings. Understanding the phase behaviour and proton …
environments and in nanofluidic settings. Understanding the phase behaviour and proton …
[图书][B] Classical and quantum dynamics in condensed phase simulations: Proceedings of the International School of Physics
The school held at Villa Marigola, Lerici, Italy, in July 1997 was very much an educational
experiment aimed not just at teaching a new generation of students the latest developments …
experiment aimed not just at teaching a new generation of students the latest developments …
Compression of ice to 210 gigapascals: Infrared evidence for a symmetric hydrogen-bonded phase
Protonated and deuterated ices (H2O and D2O) compressed to a maximum pressure of 210
gigapascals at 85 to 300 kelvin exhibit a phase transition at 60 gigapascals in H2O ice (70 …
gigapascals at 85 to 300 kelvin exhibit a phase transition at 60 gigapascals in H2O ice (70 …