Urea homogeneous nucleation mechanism is solvent dependent.
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Marco Mazzotti | Michele Parrinello | Matteo Salvalaglio | M. Parrinello | M. Mazzotti | M. Salvalaglio
[1] T. Darden,et al. Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems , 1993 .
[2] V. Santen. The Ostwald step rule , 1984 .
[3] P. Kollman,et al. A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules , 1995 .
[4] W. Peukert,et al. An improved generalized AMBER force field (GAFF) for urea , 2010, Journal of molecular modeling.
[5] M. Parrinello,et al. A time-independent free energy estimator for metadynamics. , 2015, The journal of physical chemistry. B.
[6] Michele Parrinello,et al. Transient Polymorphism in NaCl. , 2013, Journal of Chemical Theory and Computation.
[7] Carsten Kutzner,et al. GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation. , 2008, Journal of chemical theory and computation.
[8] M. Parrinello,et al. A molecular dynamics study of the early stages of calcium carbonate growth. , 2009, The journal of physical chemistry. B.
[9] Dimo Kashchiev,et al. Nucleation : basic theory with applications , 2000 .
[10] Carl Caleman,et al. GROMACS molecule & liquid database , 2012, Bioinform..
[11] S. Piana,et al. Understanding the barriers to crystal growth: dynamical simulation of the dissolution and growth of urea from aqueous solution. , 2005, Journal of the American Chemical Society.
[12] D. Zahn. Atomistic mechanism of NaCl nucleation from an aqueous solution. , 2004, Physical review letters.
[13] J. Schmelzer,et al. Comments on the thermodynamic analysis of nucleation in confined space , 2014 .
[14] J. Christoffersen,et al. Relation between interfacial surface tension of electrolyte crystals in aqueous suspension and their solubility; a simple derivation based on surface nucleation , 1991 .
[15] B. Peters. Competing nucleation pathways in a mixture of oppositely charged colloids: out-of-equilibrium nucleation revisited. , 2009, The Journal of chemical physics.
[16] M. Doherty,et al. Modeling the Crystal Shape of Polar Organic Materials: Prediction of Urea Crystals Grown from Polar and Nonpolar Solvents , 2001 .
[17] Antony J. Williams,et al. Open Notebook Science Challenge Solubilities of Organic Compounds in , 2010 .
[18] Rosalind J Allen,et al. Forward flux sampling for rare event simulations , 2009, Journal of physics. Condensed matter : an Institute of Physics journal.
[19] Michele Parrinello,et al. 1,3,5-Tris(4-bromophenyl)benzene prenucleation clusters from metadynamics. , 2014, Acta crystallographica. Section C, Structural chemistry.
[20] V. Pande,et al. Absolute comparison of simulated and experimental protein-folding dynamics , 2002, Nature.
[21] R. Davey,et al. Nucleation of organic crystals--a molecular perspective. , 2012, Angewandte Chemie.
[22] Michele Parrinello,et al. Freezing of a Lennard-Jones fluid: from nucleation to spinodal regime. , 2006, Physical review letters.
[23] Andrew E. Torda,et al. Local elevation: A method for improving the searching properties of molecular dynamics simulation , 1994, J. Comput. Aided Mol. Des..
[24] D. Frenkel,et al. Prediction of absolute crystal-nucleation rate in hard-sphere colloids , 2001, Nature.
[25] A. Voter. A method for accelerating the molecular dynamics simulation of infrequent events , 1997 .
[26] Stéphane Veesler,et al. Reaching One Single and Stable Critical Cluster through Finite-Sized Systems , 2009 .
[27] 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.
[28] Marco Mazzotti,et al. Controlling and predicting crystal shapes: the case of urea. , 2013, Angewandte Chemie.
[29] Erik E. Santiso,et al. A general set of order parameters for molecular crystals. , 2011, The Journal of chemical physics.
[30] S. Piana,et al. Simulating micrometre-scale crystal growth from solution , 2005, Nature.
[31] J. Anwar,et al. Uncovering molecular processes in crystal nucleation and growth by using molecular simulation. , 2011, Angewandte Chemie.
[32] Fu-Ming Lee,et al. Solubility of urea in water-alcohol mixtures , 1972 .
[33] David Reguera,et al. Phase transitions in systems small enough to be clusters , 2003 .
[34] Marco Mazzotti,et al. Slowing the Growth Rate of Ibuprofen Crystals Using the Polymeric Additive Pluronic F127 , 2011 .
[35] Stéphane Veesler,et al. The Evolution of Crystal Shape During Dissolution: Predictions and Experiments , 2008 .
[36] Junmei Wang,et al. Development and testing of a general amber force field , 2004, J. Comput. Chem..
[37] Marco Mazzotti,et al. Molecular-dynamics simulations of urea nucleation from aqueous solution , 2014, Proceedings of the National Academy of Sciences.
[38] M. Doherty,et al. Homogeneous nucleation of methane hydrates: unrealistic under realistic conditions. , 2012, Journal of the American Chemical Society.
[39] D. Frenkel,et al. Enhancement of protein crystal nucleation by critical density fluctuations. , 1997, Science.
[40] Marco Mazzotti,et al. Insight into the nucleation of urea crystals from the melt , 2015 .
[41] Michele Parrinello,et al. Metadynamics studies of crystal nucleation , 2015, IUCrJ.
[42] R. Popovitz‐Biro,et al. Understanding and control of nucleation, growth, habit, dissolution and structure of two‐ and three‐dimensional crystals using `tailor‐made' auxiliaries , 1995 .
[43] M. Parrinello,et al. Well-tempered metadynamics: a smoothly converging and tunable free-energy method. , 2008, Physical review letters.
[44] Massimiliano Bonomi,et al. Reconstructing the equilibrium Boltzmann distribution from well‐tempered metadynamics , 2009, J. Comput. Chem..
[45] Berk Hess,et al. LINCS: A linear constraint solver for molecular simulations , 1997 .
[46] Michael F. Doherty,et al. A New Model for the Effect of Molecular Imposters on the Shape of Faceted Molecular Crystals , 2009 .
[47] Alfons Mersmann,et al. Calculation of interfacial tensions , 1990 .
[48] Marco Mazzotti,et al. Uncovering molecular details of urea crystal growth in the presence of additives. , 2012, Journal of the American Chemical Society.
[49] E. Boek,et al. Prediction of crystal growth morphology based on structural analysis of the solid–fluid interface , 1995, Nature.
[50] Patrick Duchstein,et al. Nucleation Mechanisms of a Polymorphic Molecular Crystal: Solvent-Dependent Structural Evolution of Benzamide Aggregates , 2014 .
[51] L. Addadi,et al. Molecular Recognition at Crystal Interfaces , 1991, Science.
[52] Grubmüller,et al. Predicting slow structural transitions in macromolecular systems: Conformational flooding. , 1995, Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics.
[53] K. Roberts,et al. Theoretical analysis of the polar morphology and absolute polarity of crystalline urea , 1993 .
[54] J. Mccammon,et al. Sampling of slow diffusive conformational transitions with accelerated molecular dynamics. , 2007, The Journal of chemical physics.
[55] Massimiliano Bonomi,et al. PLUMED: A portable plugin for free-energy calculations with molecular dynamics , 2009, Comput. Phys. Commun..
[56] J. Brickmann,et al. An atomistic simulation scheme for modeling crystal formation from solution. , 2006, The Journal of chemical physics.
[57] C. Dellago,et al. Reaction coordinates of biomolecular isomerization. , 2000, Proceedings of the National Academy of Sciences of the United States of America.
[58] M. Parrinello,et al. Polymorphic transitions in single crystals: A new molecular dynamics method , 1981 .
[59] M. Parrinello,et al. Canonical sampling through velocity rescaling. , 2007, The Journal of chemical physics.
[60] B. Trout,et al. Nucleation from Solution , 2013, Science.
[61] Narayan Variankaval,et al. From Form to Function: Crystallization of Active Pharmaceutical Ingredients , 2008 .
[62] David Reguera,et al. Finite-size effects in simulations of nucleation. , 2006, The Journal of chemical physics.
[63] Michele Parrinello,et al. Well-tempered metadynamics converges asymptotically. , 2014, Physical review letters.
[64] O. Söhnel,et al. Interfacial tensions electrolyte crystal-aqueous solution, from nucleation data , 1971 .
[65] A. Laio,et al. Escaping free-energy minima , 2002, Proceedings of the National Academy of Sciences of the United States of America.