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387 results on '"Meekes, H."'

10. MONTY: Monte Carlo crystal growth on any crystal structure in any crystallographic orientation: application to fats

Author

Boerrigter, S. X. M., Josten, G. P. H., Streek, vad de J., Hollander, F. F. A., Cuppen, H. M., Bennema, P., and Meekes, H.

Subjects
Monte Carlo method -- Analysis, Crystallography -- Analysis, Chemistry, Physical and theoretical -- Research, Chemicals, plastics and rubber industries
Abstract

Based on the Monte Carlo algorithm, a versatile crystal-growth simulation program is introduced. This model is expected to fill the gaps left by the established morphology prediction models.

Published
2004

12. Pseudomorphic crystal growth of the model steroid methyl analogue of norethindrone

Author

Boerrigter, S.X.M., Hoogenhof, C.J.M. van den, Meekes, H., Bennema, P., and Verwer, P.

Subjects
Pseudomorphs -- Growth, Steroid hormones -- Receptors, Steroid hormones -- Analysis, Company growth, Chemicals, plastics and rubber industries
Abstract

Various morphologies of two polymorphs of a steroid are observed and correlated to calculated morphologies with the help of the connected net theory. The particular kinetic growth behavior of this model compounds is described by the fact that the two polymorphs are partly is structural and by impurity induced growth hampering.

Published
2002

19. Growth behavior of crystal faces containing symmetry-related connected nets: a case study of naphthalene and anthracene

Author

Grimbergern, R.F.P., Meekes, H., Reedijk, M.F., and Bennema, P.

Subjects
Crystals -- Research, Naphthalene -- Research, Chemicals, plastics and rubber industries
Abstract

A study was conducted to analyze the morphology of naphthalene and anthracene crystals. Connected nets were determined from the crystal graph using the FACELIFT computer software. The crystal structure was then reduced to eliminate bad contacts. Experimental results indicated that the morphology of naphthalene and anthracene crystals correlate with the applied driving force, mother phase and temperature.

Published
1998

33. Scanning tunneling microscopy studies on n-alkane molecules adsorbed on graphite

Author

Couto, M.S., Liu, X.Y., Meekes, H., and Bennema, P.

Subjects
Scanning tunneling microscopy -- Usage, Graphite -- Observations, Adsorption -- Evaluation, Physics
Abstract

Scanning tunneling microscopy applied to the analysis of the adsorption of n-alkanes on graphite provided a model for the structure of the adsorbed layer and the observed temperature effects. The molecules can develop well arranged layers on the graphite surface. A shift from an organized to a disorganized condition of the molecules takes place as a function of temperature.

Published
1994

35. On the definition of a Monte Carlo model for binary crystal growth

Author

Los, J.. H., van Enckevort, W. J. P., Meekes, H., and Vlieg, E.

Subjects
Monte Carlo method -- Usage, Thermodynamics -- Analysis, Transition state (Chemistry) -- Analysis, Chemicals, plastics and rubber industries
Abstract

The lattice Monte Carlo (MC) model for binary crystal growth is considered to induce a freedom of choice in the transition probabilities, as the thermodynamic properties of the system does not ensure an agreement between MC simulations and the thermodynamic constraints. The analysis confirms that the kinetics have an extremely strong effect on the segregation of such models and hence also enables a straightforward determination of the optimal set of transition probabilities.

Published
2007

36. Thermodynamics of epitaxial calcite nucleation on self-assembled monolayers

Author

Travaille, A. Markus, Steijven, Erika G.A., Meekes, H., and van Kempen, Herman

Subjects
Monomolecular films -- Research, Thermodynamics -- Research, Calcite crystals -- Thermal properties, Chemicals, plastics and rubber industries
Abstract

Classical heterogeneous nucleation theory is used to describe the epitaxial nucleation of calcite on self-assembled monolayers. The theoretical of faceted clusters showed that for a heterogeneous nucleation of calcite crystals on a self-assembled monolayer (SAM), the shape of the crystal on the SAM could be directly related to the nucleation barrier.

Published
2005

39. Determination of the molecular arrangement inside cyanide dye aggregates by magnetic orientation

Author

Shklyarevskiy, I.O., Christianen, P.C.M., Aret, E., Meekes, H., Vlieg, E., Maan, J.C., Meervelt, L. van, Callant, P., and Deroover, G.

Subjects
Absorption -- Research, Cyanides -- Research, Cyanides -- Atomic properties, Chemistry, Physical and theoretical -- Research, Chemicals, plastics and rubber industries
Abstract

A novel method for the determination of the internal structure of macromolecular aggregates in solution based on polarized absorption measurements on magnetically aligned aggregates is presented. This method is a valuable tool for structural analysis of molecular assemblies.

Published
2004

40. Comparing the morphology of beta-n.n.n with beta'-n.n+2.n and beta'-n.n.n-2 triglycerol crystals

Author

Hollander, F.F.A., Boerrigter, S.X.M., Streek, J. van de., Bennema, P., Meekes, H., Yano, Junko, and Sato, Kiyotaka

Subjects
Crystals -- Research, Glycerin -- Research, Glycerin -- Chemical properties, Glycerol -- Research, Glycerol -- Chemical properties, Chemistry, Physical and theoretical -- Research, Chemicals, plastics and rubber industries
Abstract

The morphology of beta-16.16.16, beta'-10.12.10 and beta'-16.16.14 fat crystals was explained on the basis of a connected net account taking into account the edge energies of a 2D nucleation growth mechanism. The morphology of the three fats ranges from long needles in spherulitic growth from long needles in spherulitic growth forms to lozenge shaped single crystals.

Published
2003

41. Scaling Up Attrition-Enhanced Deracemization by Use of an Industrial Bead Mill in a Route to Clopidogrel (Plavix)

Author

Noorduin, W. L., van der Asdonk, P., Bode, A. A. C., Meekes, H., van Enckevort, W. J. P., Vlieg, E., Kaptein, B., van der Meijden, M. W., Kellogg, R. M., and Deroover, G.

Abstract

The recently discovered technique of deracemization by means of grinding a racemic conglomerate in contact with a solution wherein racemization occurs has been scaled up using an industrial bead mill to demonstrate the practical applicability. The time needed to reach the enantiopure end state is drastically reduced as a result of the efficient grinding that can be achieved using bead mills.

Published
2024
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42. Report on the sixth blind test of organic crystal structure prediction methods

Author

Reilly, AM, Cooper, RI, Adjiman, CS, Bhattacharya, S, Boese, AD, Brandenburg, JG, Bygrave, PJ, Bylsma, R, Campbell, JE, Car, R, Case, DH, Chadha, R, Cole, JC, Cosburn, K, Cuppen, HM, Curtis, F, Day, GM, DiStasio, RA, Dzyabchenko, A, Van Eijck, BP, Elking, DM, Van Den Ende, JA, Facelli, JC, Ferraro, MB, Fusti-Molnar, L, Gatsiou, CA, Gee, TS, De Gelder, R, Ghiringhelli, LM, Goto, H, Grimme, S, Guo, R, Hofmann, DWM, Hoja, J, Hylton, RK, Iuzzolino, L, Jankiewicz, W, De Jong, DT, Kendrick, J, De Klerk, NJJ, Ko, HY, Kuleshova, LN, Li, X, Lohani, S, Leusen, FJJ, Lund, AM, Lv, J, Ma, Y, Marom, N, Masunov, AE, McCabe, P, McMahon, DP, Meekes, H, Metz, MP, Misquitta, AJ, Mohamed, S, Monserrat, B, Needs, RJ, Neumann, MA, Nyman, J, Obata, S, Oberhofer, H, Oganov, AR, Orendt, AM, Pagola, GI, Pantelides, CC, Pickard, CJ, Podeszwa, R, Price, LS, Price, SL, Pulido, A, Read, MG, Reuter, K, Schneider, E, Schober, C, Shields, GP, Singh, P, Sugden, IJ, Szalewicz, K, Taylor, CR, Tkatchenko, A, Tuckerman, ME, Vacarro, F, Vasileiadis, M, Vazquez-Mayagoitia, A, Vogt, L, Wang, Y, Watson, RE, De Wijs, GA, Yang, J, Zhu, Q, Groom, CR, Reilly, AM, Cooper, RI, Adjiman, CS, Bhattacharya, S, Boese, AD, Brandenburg, JG, Bygrave, PJ, Bylsma, R, Campbell, JE, Car, R, Case, DH, Chadha, R, Cole, JC, Cosburn, K, Cuppen, HM, Curtis, F, Day, GM, DiStasio, RA, Dzyabchenko, A, Van Eijck, BP, Elking, DM, Van Den Ende, JA, Facelli, JC, Ferraro, MB, Fusti-Molnar, L, Gatsiou, CA, Gee, TS, De Gelder, R, Ghiringhelli, LM, Goto, H, Grimme, S, Guo, R, Hofmann, DWM, Hoja, J, Hylton, RK, Iuzzolino, L, Jankiewicz, W, De Jong, DT, Kendrick, J, De Klerk, NJJ, Ko, HY, Kuleshova, LN, Li, X, Lohani, S, Leusen, FJJ, Lund, AM, Lv, J, Ma, Y, Marom, N, Masunov, AE, McCabe, P, McMahon, DP, Meekes, H, Metz, MP, Misquitta, AJ, Mohamed, S, Monserrat, B, Needs, RJ, Neumann, MA, Nyman, J, Obata, S, Oberhofer, H, Oganov, AR, Orendt, AM, Pagola, GI, Pantelides, CC, Pickard, CJ, Podeszwa, R, Price, LS, Price, SL, Pulido, A, Read, MG, Reuter, K, Schneider, E, Schober, C, Shields, GP, Singh, P, Sugden, IJ, Szalewicz, K, Taylor, CR, Tkatchenko, A, Tuckerman, ME, Vacarro, F, Vasileiadis, M, Vazquez-Mayagoitia, A, Vogt, L, Wang, Y, Watson, RE, De Wijs, GA, Yang, J, Zhu, Q, and Groom, CR

Abstract

The sixth blind test of organic crystal structure prediction (CSP) methods has been held, with five target systems: a small nearly rigid molecule, a polymorphic former drug candidate, a chloride salt hydrate, a co-crystal and a bulky flexible molecule. This blind test has seen substantial growth in the number of participants, with the broad range of prediction methods giving a unique insight into the state of the art in the field. Significant progress has been seen in treating flexible molecules, usage of hierarchical approaches to ranking structures, the application of density-functional approximations, and the establishment of new workflows and 'best practices' for performing CSP calculations. All of the targets, apart from a single potentially disordered Z′ = 2 polymorph of the drug candidate, were predicted by at least one submission. Despite many remaining challenges, it is clear that CSP methods are becoming more applicable to a wider range of real systems, including salts, hydrates and larger flexible molecules. The results also highlight the potential for CSP calculations to complement and augment experimental studies of organic solid forms.The results of the sixth blind test of organic crystal structure prediction methods are presented and discussed, highlighting progress for salts, hydrates and bulky flexible molecules, as well as on-going challenges.

Published
2016

46. Time and space resolved methods : General discussion

Author

Sun, W., Booth, S., Myerson, A., Hughes, C., Pan, H., Coquerel, G., Brandel, C., Meekes, H., Mazzotti, M., Fabian, L., Black, S., Vekilov, P., Back, K., Toroz, D., Lovelock, J., Sefcik, J., Rasmuson, Åke Christoffer, Breynaert, E., Sear, R., Hammond, R., Ward, M., Threlfall, T., De Yoreo, J., Davey, R., Ristic, R., Lewtas, K., Roberts, K., Hare, A., Gich, M., Cölfen, H., Likhatskiy, M., Ter Horst, J., Sommerdijk, N., Sun, W., Booth, S., Myerson, A., Hughes, C., Pan, H., Coquerel, G., Brandel, C., Meekes, H., Mazzotti, M., Fabian, L., Black, S., Vekilov, P., Back, K., Toroz, D., Lovelock, J., Sefcik, J., Rasmuson, Åke Christoffer, Breynaert, E., Sear, R., Hammond, R., Ward, M., Threlfall, T., De Yoreo, J., Davey, R., Ristic, R., Lewtas, K., Roberts, K., Hare, A., Gich, M., Cölfen, H., Likhatskiy, M., Ter Horst, J., and Sommerdijk, N.

Abstract

Cited By :4; Export Date: 30 September 2019QC 20191030

Published
2015
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47. Molecular self-assembly and clustering in nucleation processes : General discussion

Author

Price, S., Veesler, S., Pan, H., Lewtas, K., Smets, M., Rimez, B., Myerson, A., Hughes, C., Hare, A., Zhang, F., Meekes, H., Mazzotti, M., Rosbottom, I., Khamar, D., Van Den Ende, J., Fabian, L., Black, S., Taulelle, F., Gich, M., Vekilov, P., Toroz, D., Bertran, C. A., Sefcik, J., Schroeder, S., Booth, S., Rasmuson, Åke Christoffer, Breynaert, E., Simone, E., Hammond, R., Sear, R., De Yoreo, J., Davey, R., Anwar, J., Ristic, R., Camacho Corzo, D. M., Roberts, K., Harris, K., Colfen, H., Turner, T., Price, S., Veesler, S., Pan, H., Lewtas, K., Smets, M., Rimez, B., Myerson, A., Hughes, C., Hare, A., Zhang, F., Meekes, H., Mazzotti, M., Rosbottom, I., Khamar, D., Van Den Ende, J., Fabian, L., Black, S., Taulelle, F., Gich, M., Vekilov, P., Toroz, D., Bertran, C. A., Sefcik, J., Schroeder, S., Booth, S., Rasmuson, Åke Christoffer, Breynaert, E., Simone, E., Hammond, R., Sear, R., De Yoreo, J., Davey, R., Anwar, J., Ristic, R., Camacho Corzo, D. M., Roberts, K., Harris, K., Colfen, H., and Turner, T.

Abstract

Cited By :6; Export Date: 30 September 2019QC 20191028

Published
2015
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48. Solvent and additive interactions as determinants in the nucleation pathway : General discussion

Author

Sun, C. C., Sun, W., Price, S., Hughes, C., Ter Horst, J., Veesler, S., Lewtas, K., Myerson, A., Pan, H., Coquerel, G., Van Den Ende, J., Meekes, H., Mazzotti, M., Rosbottom, I., Taulelle, F., Black, S., Mackenzie, A., Janbon, S., Vekilov, P., Threlfall, T., Turner, T., Back, K., Cuppen, H., Toroz, D., Sefcik, J., Lovelock, J., Hammond, R., Candoni, N., Simone, E., Ward, M., Bertran, C. A., Vetter, T., Sear, R., De Yoreo, J., Davey, R., Anwar, J., Santiso, E., Wu, D. T., Roberts, K., Peters, B., Schroeder, S., Jones, F., Rasmuson, Åke Christoffer, Cölfen, H., Zeglinski, J., Salvalaglio, M., Sun, C. C., Sun, W., Price, S., Hughes, C., Ter Horst, J., Veesler, S., Lewtas, K., Myerson, A., Pan, H., Coquerel, G., Van Den Ende, J., Meekes, H., Mazzotti, M., Rosbottom, I., Taulelle, F., Black, S., Mackenzie, A., Janbon, S., Vekilov, P., Threlfall, T., Turner, T., Back, K., Cuppen, H., Toroz, D., Sefcik, J., Lovelock, J., Hammond, R., Candoni, N., Simone, E., Ward, M., Bertran, C. A., Vetter, T., Sear, R., De Yoreo, J., Davey, R., Anwar, J., Santiso, E., Wu, D. T., Roberts, K., Peters, B., Schroeder, S., Jones, F., Rasmuson, Åke Christoffer, Cölfen, H., Zeglinski, J., and Salvalaglio, M.

Abstract

Cited By :6; Export Date: 30 September 2019QC 20191029

Published
2015
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49. Nucleation in complex multi-component and multi-phase systems : General discussion

Author

Price, S., Rimez, B., Sun, W., Peters, B., Christenson, H., Hughes, C., Sun, C. C., Veesler, S., Pan, H., Brandel, C., Biscans, B., Meekes, H., Rosbottom, I., Roth, W. J., Seton, L., Taulelle, F., Black, S., Threlfall, T., Vekilov, P., Poornachary, S., Diemand, J., Toroz, D., Salvalaglio, M., Tipduangta, P., Sefcik, J., Booth, S., Rasmuson, Åke Christoffer, Janbon, S., Ter Horst, J., Simone, E., Hammond, R., Bertran, C. A., Vetter, T., Sear, R., De Yoreo, J., Harris, K., Ristic, R., Kavanagh, A., Roberts, K., Breynaert, E., Myerson, A., Coquerel, G., Wu, D., Cölfen, H., Cuppen, H., Smets, M., Wu, D. T., Price, S., Rimez, B., Sun, W., Peters, B., Christenson, H., Hughes, C., Sun, C. C., Veesler, S., Pan, H., Brandel, C., Biscans, B., Meekes, H., Rosbottom, I., Roth, W. J., Seton, L., Taulelle, F., Black, S., Threlfall, T., Vekilov, P., Poornachary, S., Diemand, J., Toroz, D., Salvalaglio, M., Tipduangta, P., Sefcik, J., Booth, S., Rasmuson, Åke Christoffer, Janbon, S., Ter Horst, J., Simone, E., Hammond, R., Bertran, C. A., Vetter, T., Sear, R., De Yoreo, J., Harris, K., Ristic, R., Kavanagh, A., Roberts, K., Breynaert, E., Myerson, A., Coquerel, G., Wu, D., Cölfen, H., Cuppen, H., Smets, M., and Wu, D. T.

Abstract

Cited By :1; Export Date: 30 September 2019QC 20191028

Published
2015
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