Related references
Note: Only part of the references are listed.Constant pressure molecular dynamics simulations for ellipsoidal, cylindrical and cuboidal nano-objects based on inertia tensor information
Clive Bealing et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Phase behavior of protoenstatite at high pressure studied by atomistic simulations
Sandro Jahn et al.
AMERICAN MINERALOGIST (2009)
Pressure-induced structural phase transitions in CdSe: A metadynamics study
Clive Bealing et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Transition state analysis of solid-solid transformations in nanocrystals
Michael Gruenwald et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Structural transformations in carbon under extreme pressure: Beyond diamond
Jian Sun et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Isothermal-isobaric molecular dynamics using stochastic velocity rescaling
Giovanni Bussi et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Nucleation and Growth in Structural Transformations of Nanocrystals
Michael Gruenwald et al.
NANO LETTERS (2009)
Structural Prediction and Phase Transformation Mechanisms in Calcium at High Pressure
Yansun Yao et al.
PHYSICAL REVIEW LETTERS (2009)
Diamond at 800 GPa
D. K. Bradley et al.
PHYSICAL REVIEW LETTERS (2009)
High-pressure polymeric phases of carbon dioxide
Jian Sun et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2009)
Pressure-induced phase transitions in silicon studied by neural network-based metadynamics simulations
Joerg Behler et al.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2008)
Influence of temperature and anisotropic pressure on the phase transitions in α-cristobalite
Davide Donadio et al.
PHYSICAL REVIEW LETTERS (2008)
Metadynamics simulations of the high-pressure phases of silicon employing a high-dimensional neural network potential
Joerg Behler et al.
PHYSICAL REVIEW LETTERS (2008)
Nanodomain fragmentation and local rearrangements in CdSe under pressure
Stefano Leoni et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2008)
Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science
Alessandro Laio et al.
REPORTS ON PROGRESS IN PHYSICS (2008)
Plastic deformation of orthoenstatite and the ortho- to high-pressure clinoenstatite transition: a metadynamics simulation study
Sandro Jahn et al.
PHYSICS AND CHEMISTRY OF MINERALS (2008)
Walking the path from B4- to B1-type structures in GaN
S. E. Boulfelfel et al.
PHYSICAL REVIEW LETTERS (2007)
A transformation of carbon dioxide to nonmolecular solid at room temperature and high pressure
Tetsuji Kume et al.
JOURNAL OF APPLIED PHYSICS (2007)
From four- to six-coordinated silica: Transformation pathways from metadynamics
Roman Martonak et al.
PHYSICAL REVIEW B (2007)
Canonical sampling through velocity rescaling
Giovanni Bussi et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Crystal structure prediction and simulations of structural transformations: metadynamics and evolutionary algorithms
R. Martonak et al.
PHASE TRANSITIONS (2007)
Amorphous ices: experiments and numerical simulations
Thomas Loerting et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2006)
Ideal gas pressure bath:: a method for applying hydrostatic pressure in the computer simulation of nanoparticles
M. Gruenwald et al.
MOLECULAR PHYSICS (2006)
Finite single wall capped carbon nanotubes under hydrostatic pressure
S. E. Baltazar et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2006)
Assessment of isobaric-isothermal (NPT) simulations for finite systems
S. E. Baltazar et al.
COMPUTATIONAL MATERIALS SCIENCE (2006)
Crystal structure transformations in SiO2 from classical and ab initio metadynamics
Roman Martonak et al.
NATURE MATERIALS (2006)
High-pressure phases of silane
Chris J. Pickard et al.
PHYSICAL REVIEW LETTERS (2006)
Crystal structure prediction using ab initio evolutionary techniques:: Principles and applications
Artem R. Oganov et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Amorphous silica-like carbon dioxide
Mario Santoro et al.
NATURE (2006)
Four phases of amorphous water: Simulations versus experiment
I Brovchenko et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Size-dependent pressure-induced amorphization in nanoscale TiO2
V Swamy et al.
PHYSICAL REVIEW LETTERS (2006)
Determining the structure of phosphorus in phase IV
T Ishikawa et al.
PHYSICAL REVIEW LETTERS (2006)
Anisotropy of Earth's D layer and stacking faults in the MgSiO3 post-perovskite phase
AR Oganov et al.
NATURE (2005)
X-ray diffraction study of phase stability in SiO2 at deep mantle conditions
SR Shieh et al.
EARTH AND PLANETARY SCIENCE LETTERS (2005)
Electronic-enthalpy functional for finite systems under pressure
M Cococcioni et al.
PHYSICAL REVIEW LETTERS (2005)
Evolution of the structure of amorphous ice:: From low-density amorphous through high-density amorphous to very high-density amorphous ice -: art. no. 134501
R Martonák et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Simulation of structural phase transitions by metadynamics
R Martonak et al.
ZEITSCHRIFT FUR KRISTALLOGRAPHIE (2005)
Exploring polymorphism: The case of benzene
P Raiteri et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2005)
Pressure-driven sphalerite to rock salt transition in ionic nanocrystals: A simulation study
BJ Morgan et al.
NANO LETTERS (2004)
Molecular dynamics simulation of reconstructive phase transitions on an anhydrous zeolite -: art. no. 113403
C Ceriani et al.
PHYSICAL REVIEW B (2004)
Nucleation and growth in pressure-induced phase transitions from molecular dynamics simulations: Mechanism of the reconstructive transformation of NaCl to the CsCl-Type structure
D Zahn et al.
PHYSICAL REVIEW LETTERS (2004)
Polyamorphism of ice at low temperatures from constant-pressure simulations -: art. no. 225702
R Martonák et al.
PHYSICAL REVIEW LETTERS (2004)
High density amorphous ices:: Disordered water towards close packing
AM Saitta et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Mechanism of the pressure induced reconstructive transformation of KCl from the NaCl type to the CsCl type structure
D Zahn et al.
ZEITSCHRIFT FUR KRISTALLOGRAPHIE (2004)
Polyamorphism in low temperature water: A simulation study
B Guillot et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Multiple liquid-liquid transitions in supercooled water
I Brovchenko et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Predicting crystal structures:: The Parrinello-Rahman method revisited -: art. no. 075503
R Martonák et al.
PHYSICAL REVIEW LETTERS (2003)
Pressure-induced structural transformations in a medium-sized silicon nanocrystal by tight-binding molecular dynamics
R Martonák et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Escaping free-energy minima
A Laio et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2002)
New windows on earth and planetary interiors
RJ Hemley et al.
MINERALOGICAL MAGAZINE (2002)
New materials from high-pressure experiments
PF McMillan
NATURE MATERIALS (2002)
A second distinct structural state of high-density amorphous ice at 77 K and 1 bar
T Loerting et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2001)
Activation volumes for solid-solid transformations in nanocrystals
K Jacobs et al.
SCIENCE (2001)
First principles molecular dynamics simulations of pressure-induced structural transformations in silicon clusters
C Molteni et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Pressure-induced transformations of cristobalite
LS Dubrovinsky et al.
CHEMICAL PHYSICS LETTERS (2001)
Grain boundaries in gallium arsenide nanocrystals under pressure: A parallel molecular-dynamics study
S Kodiyalam et al.
PHYSICAL REVIEW LETTERS (2001)
Compressibility and polygonization of single-walled carbon nanotubes under hydrostatic pressure
J Tang et al.
PHYSICAL REVIEW LETTERS (2000)
Shape change as an indicator of mechanism in the high-pressure structural transformations of CdSe nanocrystals
JN Wickham et al.
PHYSICAL REVIEW LETTERS (2000)
Ab initio molecular dynamics with a classical pressure reservoir:: Simulation of pressure-induced amorphization in a Si35H36 cluster
R Martonák et al.
PHYSICAL REVIEW LETTERS (2000)