Metadynamics studies of crystal nucleation
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Michele Parrinello | Federico Giberti | Matteo Salvalaglio | M. Parrinello | F. Giberti | M. Salvalaglio
[1] M. Parrinello,et al. A time-independent free energy estimator for metadynamics. , 2015, The journal of physical chemistry. B.
[2] Marco Mazzotti,et al. Insight into the nucleation of urea crystals from the melt , 2015 .
[3] Marco Mazzotti,et al. Molecular-dynamics simulations of urea nucleation from aqueous solution , 2014, Proceedings of the National Academy of Sciences.
[4] Michele Parrinello,et al. Well-tempered metadynamics converges asymptotically. , 2014, Physical review letters.
[5] Michele Parrinello,et al. 1,3,5-Tris(4-bromophenyl)benzene prenucleation clusters from metadynamics. , 2014, Acta crystallographica. Section C, Structural chemistry.
[6] Massimiliano Bonomi,et al. PLUMED 2: New feathers for an old bird , 2013, Comput. Phys. Commun..
[7] Marco Mazzotti,et al. Controlling and predicting crystal shapes: the case of urea. , 2013, Angewandte Chemie.
[8] Jörg Behler,et al. Fast Crystallization of the Phase Change Compound GeTe by Large-Scale Molecular Dynamics Simulations. , 2013, The journal of physical chemistry letters.
[9] M. Parrinello,et al. Thermodynamical Description of a Quasi-First-Order Phase Transition from the Well-Tempered Ensemble. , 2013, Journal of chemical theory and computation.
[10] M. Parrinello,et al. From metadynamics to dynamics. , 2013, Physical review letters.
[11] A. Gavezzotti. Molecular Level Insights on the Liquid–Solid Transition of Large Organics by Biased Monte Carlo Simulations , 2013 .
[12] Michele Parrinello,et al. Transient Polymorphism in NaCl. , 2013, Journal of Chemical Theory and Computation.
[13] G. Galli,et al. Ice nucleation at the nanoscale probes no man’s land of water , 2013, Nature Communications.
[14] Gregory C. Rutledge,et al. Molecular Dynamics Simulation of Homogeneous Crystal Nucleation in Polyethylene , 2013 .
[15] M. Doherty,et al. Homogeneous nucleation of methane hydrates: unrealistic under realistic conditions. , 2012, Journal of the American Chemical Society.
[16] Marco Mazzotti,et al. Uncovering molecular details of urea crystal growth in the presence of additives. , 2012, Journal of the American Chemical Society.
[17] P. Vekilov. Crystal nucleation: Nucleus in a droplet. , 2012, Nature materials.
[18] L. Leibler,et al. Heterogeneous nucleation of organic crystals mediated by single-molecule templates. , 2012, Nature materials.
[19] Germany,et al. Neural network interatomic potential for the phase change material GeTe , 2012, 1201.2026.
[20] G. Galli,et al. Homogeneous ice nucleation from supercooled water. , 2011, Physical chemistry chemical physics : PCCP.
[21] B. Trout,et al. Computer simulations of homogeneous nucleation of benzene from the melt. , 2011, The journal of physical chemistry. B.
[22] V. Molinero,et al. Structural transformation in supercooled water controls the crystallization rate of ice , 2011, Nature.
[23] A. Gavezzotti. Can a computer crystallize a liquid? Molecular simulation of continuous trajectories from liquid to crystalline n-hexane , 2011 .
[24] J. Anwar,et al. Uncovering molecular processes in crystal nucleation and growth by using molecular simulation. , 2011, Angewandte Chemie.
[25] Christoph Dellago,et al. UvA-DARE ( Digital Academic Repository ) Role of the prestructured surface cloud in crystal nucleation , 2011 .
[26] Erik E. Santiso,et al. A general set of order parameters for molecular crystals. , 2011, The Journal of chemical physics.
[27] D. Quigley,et al. Sampling the structure of calcium carbonate nanoparticles with metadynamics. , 2011, The Journal of chemical physics.
[28] J. Gale,et al. Water is the key to nonclassical nucleation of amorphous calcium carbonate. , 2010, Journal of the American Chemical Society.
[29] David Quigley,et al. Structural control of crystal nuclei by an eggshell protein. , 2010, Angewandte Chemie.
[30] Yan Liang,et al. Direct observation of nucleation and growth in amyloid self-assembly. , 2010, Journal of the American Chemical Society.
[31] Donald G. Truhlar,et al. Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods , 2010 .
[32] Michele Ceriotti,et al. Solid-liquid interface free energy through metadynamics simulations , 2009, 0911.2615.
[33] M. Parrinello,et al. Enhanced sampling in the well-tempered ensemble. , 2009, Physical review letters.
[34] B. Peters. Competing nucleation pathways in a mixture of oppositely charged colloids: out-of-equilibrium nucleation revisited. , 2009, The Journal of chemical physics.
[35] M. Parrinello,et al. A molecular dynamics study of the early stages of calcium carbonate growth. , 2009, The journal of physical chemistry. B.
[36] Massimiliano Bonomi,et al. Reconstructing the equilibrium Boltzmann distribution from well‐tempered metadynamics , 2009, J. Comput. Chem..
[37] Rosalind J Allen,et al. Forward flux sampling for rare event simulations , 2009, Journal of physics. Condensed matter : an Institute of Physics journal.
[38] Massimiliano Bonomi,et al. PLUMED: A portable plugin for free-energy calculations with molecular dynamics , 2009, Comput. Phys. Commun..
[39] Valeria Molinero,et al. Water modeled as an intermediate element between carbon and silicon. , 2009, The journal of physical chemistry. B.
[40] D. Quigley,et al. Free energy and structure of calcium carbonate nanoparticles during early stages of crystallization. , 2008, The Journal of chemical physics.
[41] L. Gago-Duport,et al. Amorphous calcium carbonate biomineralization in the earthworm's calciferous gland: pathways to the formation of crystalline phases. , 2008, Journal of structural biology.
[42] P M Rodger,et al. Metadynamics simulations of ice nucleation and growth. , 2008, The Journal of chemical physics.
[43] M. Parrinello,et al. Well-tempered metadynamics: a smoothly converging and tunable free-energy method. , 2008, Physical review letters.
[44] S. Rice,et al. ADVANCES IN CHEMICAL PHYSICS , 2002 .
[45] Michele Parrinello,et al. Generalized neural-network representation of high-dimensional potential-energy surfaces. , 2007, Physical review letters.
[46] R. Sear. Nucleation: theory and applications to protein solutions and colloidal suspensions , 2007 .
[47] Michele Parrinello,et al. Freezing of a Lennard-Jones fluid: from nucleation to spinodal regime. , 2006, Physical review letters.
[48] Simone Marsili,et al. Self-healing umbrella sampling: a non-equilibrium approach for quantitative free energy calculations. , 2006, The journal of physical chemistry. B.
[49] J. Harding,et al. The challenge of biominerals to simulations , 2006 .
[50] A. Laio,et al. Equilibrium free energies from nonequilibrium metadynamics. , 2006, Physical Review Letters.
[51] A. Laio,et al. Efficient reconstruction of complex free energy landscapes by multiple walkers metadynamics. , 2006, The journal of physical chemistry. B.
[52] David J. Earl,et al. Parallel tempering: theory, applications, and new perspectives. , 2005, Physical chemistry chemical physics : PCCP.
[53] Peter G Bolhuis,et al. Interplay between structure and size in a critical crystal nucleus. , 2005, Physical review letters.
[54] D. Frenkel,et al. Rate of homogeneous crystal nucleation in molten NaCl. , 2005, The Journal of chemical physics.
[55] J. Harding,et al. Simulation of organic monolayers as templates for the nucleation of calcite crystals. , 2004, Langmuir : the ACS journal of surfaces and colloids.
[56] P. Vekilov,et al. Dense Liquid Precursor for the Nucleation of Ordered Solid Phases from Solution, Crystal Growth and Design , 2004 .
[57] D. Zahn. Atomistic mechanism of NaCl nucleation from an aqueous solution. , 2004, Physical review letters.
[58] Bernhardt L Trout,et al. Nucleation of hexagonal ice (Ih) in liquid water. , 2003, Journal of the American Chemical Society.
[59] Peter G. Bolhuis,et al. Transition path sampling on diffusive barriers , 2003 .
[60] S. Weiner,et al. Biologically Formed Amorphous Calcium Carbonate , 2003, Connective tissue research.
[61] D. Muller,et al. Direct observation of defect-mediated cluster nucleation , 2002, Nature materials.
[62] D. Schüler,et al. The biomineralization of magnetosomes in Magnetospirillum gryphiswaldense , 2002, International microbiology : the official journal of the Spanish Society for Microbiology.
[63] A. Laio,et al. Escaping free-energy minima , 2002, Proceedings of the National Academy of Sciences of the United States of America.
[64] Shinji Saito,et al. Molecular dynamics simulation of the ice nucleation and growth process leading to water freezing , 2002, Nature.
[65] Berend Smit,et al. Understanding Molecular Simulation , 2001 .
[66] Peidong Yang,et al. Direct Observation of Vapor-Liquid-Solid Nanowire Growth , 2001 .
[67] Andrew Schofield,et al. Real-Space Imaging of Nucleation and Growth in Colloidal Crystallization , 2001, Science.
[68] D. Frenkel,et al. Prediction of absolute crystal-nucleation rate in hard-sphere colloids , 2001, Nature.
[69] B. Luo,et al. Water activity as the determinant for homogeneous ice nucleation in aqueous solutions , 2000, Nature.
[70] Dimo Kashchiev,et al. Nucleation : basic theory with applications , 2000 .
[71] R. B. Frankel,et al. Bacterial magnetosomes: microbiology, biomineralization and biotechnological applications , 1999, Applied Microbiology and Biotechnology.
[72] Daan Frenkel,et al. Computer simulation study of gas–liquid nucleation in a Lennard-Jones system , 1998 .
[73] A. McPherson,et al. ATOMIC-FORCE-MICROSCOPY STUDIES OF PHASE SEPARATIONS IN MACROMOLECULAR SYSTEMS , 1998 .
[74] D. Frenkel,et al. Enhancement of protein crystal nucleation by critical density fluctuations. , 1997, Science.
[75] Berend Smit,et al. Understanding molecular simulation: from algorithms to applications , 1996 .
[76] Pieter Rein ten Wolde,et al. Numerical calculation of the rate of crystal nucleation in a Lennard‐Jones system at moderate undercooling , 1996 .
[77] Pablo G. Debenedetti,et al. Metastable Liquids: Concepts and Principles , 1996 .
[78] M. J. Ruiz-Montero,et al. Numerical evidence for bcc ordering at the surface of a critical fcc nucleus. , 1995, Physical review letters.
[79] Andrew E. Torda,et al. Local elevation: A method for improving the searching properties of molecular dynamics simulation , 1994, J. Comput. Aided Mol. Des..
[80] D. Chandler,et al. Introduction To Modern Statistical Mechanics , 1987 .
[81] P. Steinhardt,et al. Bond-orientational order in liquids and glasses , 1983 .
[82] G. Torrie,et al. Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling , 1977 .
[83] C. Tanford. Macromolecules , 1994, Nature.