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QM/MM minimum free-energy path: Methodology and application to triosephosphate isomerase
Hao Hu et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Magnetic superelasticity and inverse magnetocaloric effect in Ni-Mn-In
Thorsten Krenke et al.
PHYSICAL REVIEW B (2007)
Surface reconstructions on InN and GaN polar and nonpolar surfaces
David Segev et al.
SURFACE SCIENCE (2007)
USPEX - Evolutionary crystal structure prediction
Colin W. Glass et al.
COMPUTER PHYSICS COMMUNICATIONS (2006)
Bulk liquid undercooling and nucleation in gold
G. Wilde et al.
ACTA MATERIALIA (2006)
Grain boundary transitions in binary alloys
Ming Tang et al.
PHYSICAL REVIEW LETTERS (2006)
The role of carbon diffusion in ferrite on the kinetics of cooperative growth of pearlite: A multi-phase field study
Katsumi Nakajima et al.
ACTA MATERIALIA (2006)
Dynamics of a quantum phase transition in the random Ising model: Logarithmic dependence of the defect density on the transition rate
Jacek Dziarmaga
PHYSICAL REVIEW B (2006)
Phase behaviour of hard spheres confined between parallel hard plates: manipulation of colloidal crystal structures by confinement
A Fortini et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2006)
Mechanisms of the wurtzite to rocksalt transformation in CdSe nanocrystals
Michael Gruenwald et al.
PHYSICAL REVIEW LETTERS (2006)
Forward flux sampling-type schemes for simulating rare events: Efficiency analysis
Rosalind J. Allen et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Simulating rare events in equilibrium or nonequilibrium stochastic systems
RJ Allen et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Phase-field simulation of polarization switching and domain evolution in ferroelectric polycrystals
S Choudhury et al.
ACTA MATERIALIA (2005)
Surface segregation and ordering of alloy surfaces in the presence of adsorbates
BC Han et al.
PHYSICAL REVIEW B (2005)
Premelting at defects within bulk colloidal crystals
AM Alsayed et al.
SCIENCE (2005)
Phase-field microelasticity theory and micromagnetic simulations of domain structures in giant magnetostrictive materials
JX Zhang et al.
ACTA MATERIALIA (2005)
Grain-boundary melting phase transition in the Cu-Bi system
S Divinski et al.
PHYSICAL REVIEW B (2005)
Chemically ordered AlxGa1-xN alloys: Spontaneous formation of natural quantum wells
M Albrecht et al.
PHYSICAL REVIEW B (2005)
Impurities block the α to ω martensitic transformation in titanium
RG Hennig et al.
NATURE MATERIALS (2005)
Modeling elastic and plastic deformations in nonequilibrium processing using phase field crystals
KR Elder et al.
PHYSICAL REVIEW E (2004)
Epitaxially stabilized AgGaSe2 for high-efficiency spin-polarized electron source
A Janotti et al.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2003)
Crystallite and grain-size-dependent phase transformations in yttria-doped zirconia
A Suresh et al.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY (2003)
Supra-ductile and high-strength manganese-TRIP/TWIP steels for high energy absorption purposes
G Frommeyer et al.
ISIJ INTERNATIONAL (2003)
Thermodynamics of the tetragonal-to-monoclinic phase transformation in fine and nanocrystalline yttria-stabilized zirconia powders
A Suresh et al.
JOURNAL OF MATERIALS RESEARCH (2003)
Ab initio molecular dynamics:: basic concepts, current trends and novel applications
ME Tuckerman
JOURNAL OF PHYSICS-CONDENSED MATTER (2002)
Escaping free-energy minima
A Laio et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2002)
Video microscopy of colloidal suspensions and colloidal crystals
P Habdas et al.
CURRENT OPINION IN COLLOID & INTERFACE SCIENCE (2002)
Role of hydrogen in surface reconstructions and growth of GaN
CG Van de Walle et al.
JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B (2002)
Modeling elasticity in crystal growth
KR Elder et al.
PHYSICAL REVIEW LETTERS (2002)
Insights into phase transition kinetics from colloid science
VJ Anderson et al.
NATURE (2002)
Undercooling and solidification of atomized liquid droplets
JH Perepezko et al.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING (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)
Giant magnetic-field-induced strain in NiMnGa seven-layered martensitic phase
A Sozinov et al.
APPLIED PHYSICS LETTERS (2002)
An adiabatic molecular dynamics method for the calculation of free energy profiles
L Rosso et al.
MOLECULAR SIMULATION (2002)
Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event table
G Henkelman et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
The precipitation of topologically close-packed phases in rhenium-containing superalloys
CMF Rae et al.
ACTA MATERIALIA (2001)
In situ X-ray diffraction study of P2-Na2/3[Ni1/3Mn2/3]O2
ZH Lu et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2001)
Shock-induced α-ω transition in titanium
CW Greeff et al.
JOURNAL OF APPLIED PHYSICS (2001)
Phase-field model of domain structures in ferroelectric thin films
YL Li et al.
APPLIED PHYSICS 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)
Three-dimensional phase field model of proper martensitic transformation
A Artemev et al.
ACTA MATERIALIA (2001)
Recent advances in the phase-field model for solidification
M Ode et al.
ISIJ INTERNATIONAL (2001)
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
G Henkelman et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Temperature-accelerated dynamics for simulation of infrequent events
MR Sorensen et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Dynamics of the silicon (111) surface phase transition
JB Hannon et al.
NATURE (2000)