Related references
Note: Only part of the references are listed.Neural networks for local structure detection in polymorphic systems
Philipp Geiger et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Graph representation of protein free energy landscape
Minghai Li et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Tetragonal polymorph of 5,5-dichlorobarbituric acid
Thomas Gelbrich et al.
ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE (2012)
Local order parameters for use in driving homogeneous ice nucleation with all-atom models of water
Aleks Reinhardt et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
A generalized solid-state nudged elastic band method
Daniel Sheppard et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Lattice instabilities in metallic elements
Goran Grimvall et al.
REVIEWS OF MODERN PHYSICS (2012)
Constrained molecular dynamics in the isothermal-isobaric ensemble and its adaptation for adiabatic free energy dynamics
T. -Q. Yu et al.
EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS (2011)
Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction
Andrei V. Kazantsev et al.
INTERNATIONAL JOURNAL OF PHARMACEUTICS (2011)
Polymorph specific RMSD local order parameters for molecular crystals and nuclei: α-, β-, and γ-glycine
Nathan Duff et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
A general set of order parameters for molecular crystals
Erik E. Santiso et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Temperature accelerated Monte Carlo (TAMC): a method for sampling the free energy surface of non-analytical collective variables
Giovanni Ciccotti et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Temperature-Accelerated Method for Exploring Polymorphism in Molecular Crystals Based on Free Energy
Tang-Qing Yu et al.
PHYSICAL REVIEW LETTERS (2011)
Measure-preserving integrators for molecular dynamics in the isothermal-isobaric ensemble derived from the Liouville operator
Tang-Qing Yu et al.
CHEMICAL PHYSICS (2010)
Modified single sweep method for reconstructing free-energy landscapes
M. Monteferrante et al.
MOLECULAR SIMULATION (2009)
A metadynamics-based approach to sampling crystallisation events
D. Quigley et al.
MOLECULAR SIMULATION (2009)
Single-sweep methods for free energy calculations
Luca Maragliano et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Metadynamics simulations of ice nucleation and growth
D. Quigley et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Accurate determination of crystal structures based on averaged local bond order parameters
Wolfgang Lechner et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Investigating the Polymorphism in PR179: A Combined Crystal Structure Prediction and Metadynamics Study
T. Zykova-Timan et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
Efficient and Direct Generation of Multidimensional Free Energy Surfaces via Adiabatic Dynamics without Coordinate Transformations
Jerry B. Abrams et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
The thermal stability of lattice-energy minima of 5-fluorouracil: Metadynamics as an aid to polymorph prediction
Panagiotis G. Karamertzanis et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
Crystal structure prediction from first principles
Scott M. Woodley et al.
NATURE MATERIALS (2008)
Triple fcc-bcc-liquid point on the Xe phase diagram determined by the N-phase method
Anatoly B. Belonoshko
PHYSICAL REVIEW B (2008)
Predicting structure of molecular crystals from first principles
Rafal Podeszwa et al.
PHYSICAL REVIEW LETTERS (2008)
Melting and superheating of crystalline solids: From bulk to nanocrystals
Q. S. Mei et al.
PROGRESS IN MATERIALS SCIENCE (2007)
Homogeneous nucleation and growth of melt in copper
Lianqing Zheng et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Design of quasisymplectic propagators for Langevin dynamics
Simone Melchionna
JOURNAL OF CHEMICAL PHYSICS (2007)
Accurate sampling using Langevin dynamics
Giovanni Bussi et al.
PHYSICAL REVIEW E (2007)
Simplified and improved string method for computing the minimum energy paths in barrier-crossing events
Weinan E et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Using the histogram test to quantify reaction coordinate error
Baron Peters
JOURNAL OF CHEMICAL PHYSICS (2006)
Second-order integrators for Langevin equations with holonomic constraints
Eric Vanden-Eijnden et al.
CHEMICAL PHYSICS LETTERS (2006)
Blind crystal structure prediction of a novel second polymorph of 1-hydroxy-7-azabenzotriazole
Harriott Nowell et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2006)
A temperature accelerated method for sampling free energy and determining reaction pathways in rare events simulations
Luca Maragliano et al.
CHEMICAL PHYSICS LETTERS (2006)
String method in collective variables: Minimum free energy paths and isocommittor surfaces
Luca Maragliano et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
A Liouville-operator derived. measure-preserving integrator for molecular dynamics simulations in the isothermal-isobaric ensemble
Mark E. Tuckerman et al.
JOURNAL OF PHYSICS A-MATHEMATICAL AND GENERAL (2006)
Melting and critical superheating
AB Belonoshko et al.
PHYSICAL REVIEW B (2006)
High-pressure phase diagram of the exp-6 model: The case of Xe
F Saija et al.
PHYSICAL REVIEW B (2005)
Exploring polymorphism: The case of benzene
P Raiteri et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2005)
Nonequilibrium melting and crystallization of a model Lennard-Jones system
SN Luo et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Exercises in prognostication: Crystal structures and protein folding
JD Dunitz et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2004)
Nucleation of crystalline phases of water in homogeneous and inhomogeneous environments
R Radhakrishnan et al.
PHYSICAL REVIEW LETTERS (2003)
Predicting crystal structures:: The Parrinello-Rahman method revisited -: art. no. 075503
R Martonák et al.
PHYSICAL REVIEW LETTERS (2003)
Molecular dynamics study of phase transitions in Xe
AB Belonoshko et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
String method for the study of rare events
E Weinan et al.
PHYSICAL REVIEW B (2002)
On the use of the adiabatic molecular dynamics technique in the calculation of free energy profiles
L Rosso et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
An adiabatic molecular dynamics method for the calculation of free energy profiles
L Rosso et al.
MOLECULAR SIMULATION (2002)
Molecular dynamics study of melting and fcc-bcc transitions in Xe
AB Belonoshko et al.
PHYSICAL REVIEW LETTERS (2001)
Structural stability and lattice defects in copper:: Ab initio, tight-binding, and embedded-atom calculations -: art. no. 224106
Y Mishin et al.
PHYSICAL REVIEW B (2001)
Martensitic fcc-to-hcp transformation observed in xenon at high pressure
H Cynn et al.
PHYSICAL REVIEW LETTERS (2001)
Exploiting multiple levels of parallelism in Molecular Dynamics based calculations via modern techniques and software paradigms on distributed memory computers
ME Tuckerman et al.
COMPUTER PHYSICS COMMUNICATIONS (2000)
Temperature-accelerated dynamics for simulation of infrequent events
MR Sorensen et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Generalized Gaussian moment thermostatting: A new continuous dynamical approach to the canonical ensemble
Y Liu et al.
JOURNAL OF CHEMICAL PHYSICS (2000)