Relevant bibliographies by topics / Polymorphism - Molecular Crystals

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Academic literature on the topic 'Polymorphism - Molecular Crystals'

Author: Grafiati
Published: 4 June 2021
Last updated: 6 September 2023

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Journal articles on the topic "Polymorphism - Molecular Crystals"

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Yang, Yuxin, Jia Liu, Anna Hu, Ting Nie, Zeneng Cheng, and Wenjie Liu. "A Critical Review on Engineering of d-Mannitol Crystals: Properties, Applications, and Polymorphic Control." Crystals 12, no. 8 (2022): 1080. http://dx.doi.org/10.3390/cryst12081080.

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d-mannitol is a common six-carbon sugar alcohol, which is widely used in food, chemical, pharmaceutical, and other industries. Polymorphism is defined as the ability of materials to crystallize into different crystal structures. It has been reported for a long time that d-mannitol has three polymorphs: β, δ, and α. These different polymorphs have unique physicochemical properties, thus affecting the industrial applications of d-mannitol. In this review, we firstly introduced the characteristics of different d-mannitol polymorphs, e.g., crystal structure, morphology, molecular conformational en
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G, Nithya, Sudha R, and Charles C. Kanakam. "Polymorphic behavior of an organic compound." Asian Journal of Pharmaceutical and Clinical Research 10, no. 4 (2017): 259. http://dx.doi.org/10.22159/ajpcr.2017.v10i4.16702.

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Objective: Polymorphic crystals were exhibited in many organic compounds. The frequency changes, relative intensities, band contours, and numberof bands were observed in the spectra of different polymorphism which may be due to molecule-molecule interactions in the crystal unit cells. Theshape of a molecule at its site in the unit cell is distorted by molecular interactions.Methods: The identification of a pure crystal form and to quantify a mixture of two forms infrared and Raman spectra of different crystalline formsof the same organic compound can be used. 2’-chloro-4-methoxy-3-nitro benzil
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Bond, Andrew D. "Polymorphism in molecular crystals." Current Opinion in Solid State and Materials Science 13, no. 3-4 (2009): 91–97. http://dx.doi.org/10.1016/j.cossms.2009.06.004.

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Steed, Jonathan W. "21st century developments in the understanding and control of molecular solids." Chemical Communications 54, no. 94 (2018): 13175–82. http://dx.doi.org/10.1039/c8cc08277d.

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Bulutoglu, Pelin Su, Conor Parks, Nandkishor K. Nere, Shailendra Bordawekar, and Doraiswami Ramkrishna. "Exploring New Crystal Structures of Glycine via Electric Field-Induced Structural Transformations with Molecular Dynamics Simulations." Processes 7, no. 5 (2019): 268. http://dx.doi.org/10.3390/pr7050268.

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Being able to control polymorphism of a crystal is of great importance to many industries, including the pharmaceutical industry, since the crystal’s structure determines significant physical properties of a material. While there are many conventional methods used to control the final crystal structure that comes out of a crystallization unit, these methods fail to go beyond a few known structures that are kinetically accessible. Recent studies have shown that externally applied fields have the potential to effectively control polymorphism and to extend the set of observable polymorphs that ar
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Madura, Izabela. "Hierarchical model of molecular crystals." Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C549. http://dx.doi.org/10.1107/s2053273314094509.

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Spatial arrangement of molecules in molecular crystals depends on properties of molecules building up the crystal, and in particular on the nature of interactions occurring between them. The knowledge about primary and subsequent interactions building up the 3D structure seems to be important in many aspects, just to mention crystal engineering and crystallization processes. If the only interactions between molecules are isotropic van der Waals interactions, the observed structure will resemble a close-packing arrangement. The presence of any directional interactions leads, in accordance to Ki
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Parambil, Jose V., Sendhil K. Poornachary, Jerry Y. Y. Heng, and Reginald B. H. Tan. "Template-induced nucleation for controlling crystal polymorphism: from molecular mechanisms to applications in pharmaceutical processing." CrystEngComm 21, no. 28 (2019): 4122–35. http://dx.doi.org/10.1039/c9ce00404a.

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The major factors governing template-induced nucleation of molecular crystals are assessed, highlighting applications in pharmaceutical manufacturing and formulation processes where the templating effect is used to promote crystal nucleation and for controlling crystal polymorphism.
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Mu, Qiqi, Zhelin Ding, Yuyao Li, et al. "The Role of Polymorphism in Modulating Charge Transport Properties of Perylene-DTTCNQ Cocrystals." Advances in Engineering Technology Research 6, no. 1 (2023): 354. http://dx.doi.org/10.56028/aetr.6.1.354.2023.

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The charge transfer properties of organic molecular semiconductors are closely related to the accumulation of molecular crystals. Based on quantum nuclear tunneling model, the effect of polymorphs on the charge transport properties of binary charge-transfer complexes composed of perylene and 4,8-bis(dicyandiylidene)-4,8- dihydrobenzo[1,2-b:4,5-b']-dithiophene (DTTCNQ). Analysis of the reorganization energy of molecular crystals using the four-point (4P) method. Perylene was analyzed using the normal mode (NM) method, and the middle frequency around 1500 cm-1 made the largest contribution to th
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Piaggi, Pablo M., and Michele Parrinello. "Predicting polymorphism in molecular crystals using orientational entropy." Proceedings of the National Academy of Sciences 115, no. 41 (2018): 10251–56. http://dx.doi.org/10.1073/pnas.1811056115.

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We introduce a computational method to discover polymorphs in molecular crystals at finite temperature. The method is based on reproducing the crystallization process starting from the liquid and letting the system discover the relevant polymorphs. This idea, however, conflicts with the fact that crystallization has a timescale much longer than that of molecular simulations. To bring the process within affordable simulation time, we enhance the fluctuations of a collective variable by constructing a bias potential with well-tempered metadynamics. We use as a collective variable an entropy surr
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Bernstein, J. "Polymorphism and structure-property relations in molecular crystals." Acta Crystallographica Section A Foundations of Crystallography 62, a1 (2006): s110. http://dx.doi.org/10.1107/s0108767306097790.

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Dissertations / Theses on the topic "Polymorphism - Molecular Crystals"

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Nguyen, Thi Yen. "Polymorphism of Organic Molecular Crystals." Doctoral thesis, Humboldt-Universität zu Berlin, 2018. http://dx.doi.org/10.18452/18812.

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Die Kristallisation ist ein wichtiger Teilprozess bei der industriellen Herstellung vieler Materialien und Medikamente. Es ist jedoch ein vielschichtiger, physikalischer Vorgang, der noch nicht vollständig aufgeklärt ist. Der Schwerpunkt dieser Arbeit liegt auf der Kristallisation von organischen, polymorphen Verbindungen aus unterschiedlichen Lösungsmitteln. Die Kristallisationsstudien wurden in einem akustischen Levitator mit Klimakammer, der den Einfluss von Temperatur, Feuchtigkeit und festen Oberflächen steuert, durchgeführt. Verschiedene analytische in-situ-Methoden und deren Koppl
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Presti, Davide. "Quantum computational methodologies for the study of molecular crystals." Thesis, Paris 6, 2015. http://www.theses.fr/2015PA066101/document.

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Les cristaux moléculaires présentent des applications importantes dans l'électronique/l'optoélectronique, les systèmes 'host-guest', ou encore pour des systèmes mécaniques photo-actifs.Les propriétés mentionnées ci-dessus sont sensiblement affectées par le polymorphisme, qui influence le comportement de chaque composé présent dans une forme cristalline définie. Ce phénomène est rendu difficile à étudier de par la présence d'interactions de dispersion et/ou liaisons hydrogène.Avec l'objectif de décrire précisément ces interactions, et pour prédire des propriétés électroniques, une approche de m
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Day, Graeme Matthew. "Lattice dynamical studies of molecular crystals with application to polymorphism and structure prediction." Thesis, University College London (University of London), 2003. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.404411.

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Nguyen, Thi Yen [Verfasser], Klaus [Gutachter] Rademann, Kannan [Gutachter] Balasubramanian, and Ute [Gutachter] Kolb. "Polymorphism of Organic Molecular Crystals / Thi Yen Nguyen ; Gutachter: Klaus Rademann, Kannan Balasubramanian, Ute Kolb." Berlin : Humboldt-Universität zu Berlin, 2018. http://d-nb.info/1185578706/34.

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Rosbottom, Ian. "The influence of the intermolecular synthons on the molecular aggregation, polymorphism, crystal growth and morphology of p-aminobenzoic acid crystals from solution." Thesis, University of Leeds, 2015. http://etheses.whiterose.ac.uk/12103/.

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Intermolecular pairwise interactions (synthons) have previously been used to predict physical properties of molecular crystals, such as polymorphism, morphology and mechanical properties. The overall goal of this research was to correlate the synthon strength and nature found in the crystal structures of the α- and β-forms of 4-aminobenzoic acid to experimentally observed data, assessing their applicability for predicting crystallisation conditions that would produce crystals of desirable physical properties. The strength and nature of the synthons found in the α-structure were found to signif
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Asmadi, Aldi. "Crystal structure prediction : a molecular modellling study of the solid state behaviour of small organic compounds." Thesis, University of Bradford, 2010. http://hdl.handle.net/10454/4441.

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The knowledge of the packing behaviour of small organic compounds in crystal lattices is of great importance for industries dealing with solid state materials. The properties of materials depend on how the molecules arrange themselves in a crystalline environment. Crystal structure prediction provides a theoretical approach through the application of computational strategies to seek possible crystal packing arrangements (or polymorphs) a compound may adopt. Based on the chemical diagrams, this thesis investigates polymorphism of several small organic compounds. Plausible crystal packings of th
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Zelaya, Carlos A. "6,6’-Dimethoxygossypol: Molecular Structure, Crystal Polymorphism, and Solvate Formation." ScholarWorks@UNO, 2011. http://scholarworks.uno.edu/td/136.

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6,6’-Dimethoxygossypol (DMG) is a natural product of the cotton variety Gossypium barbadense and a derivative of gossypol. Gossypol has been shown to form an abundant number of clathrates with a large variety of compounds. One of the primary reasons why gossypol can form clathrates has been because of its ability to from extensive hydrogen bonding networks due to its hydroxyl and aldehyde functional groups. Prior to this work, the only known solvate that DMG formed was with acetic acid. DMG has methoxy groups substituted at two hydroxyl positions, and consequently there is a decrease in its ab
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Dichiarante, Elena <1983&gt. "Polymorphs solvates and co-crystals of molecular materials." Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2011. http://amsdottorato.unibo.it/3590/1/Dichiarante_Elena_Tesi.pdf.

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The scope of my research project is to produce and characterize new crystalline forms of organic compounds, focusing the attention on co-crystals and then transferring these notions on APIs to produce co-crystals of potential interest in the pharmaceutical field. In the first part of this work co-crystallization experiments were performed using as building blocks the family of aliphatic dicarboxylic acids HOOC-(CH2)n-COOH, with n= 2-8. This class of compounds has always been an object of study because it is characterized by an interesting phenomenon of alternation of melting points: the acids
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Dichiarante, Elena <1983&gt. "Polymorphs solvates and co-crystals of molecular materials." Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2011. http://amsdottorato.unibo.it/3590/.

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The scope of my research project is to produce and characterize new crystalline forms of organic compounds, focusing the attention on co-crystals and then transferring these notions on APIs to produce co-crystals of potential interest in the pharmaceutical field. In the first part of this work co-crystallization experiments were performed using as building blocks the family of aliphatic dicarboxylic acids HOOC-(CH2)n-COOH, with n= 2-8. This class of compounds has always been an object of study because it is characterized by an interesting phenomenon of alternation of melting points: the acids
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Svärd, Michael. "Crystal Polymorphism of Substituted Monocyclic Aromatics." Licentiate thesis, KTH, Chemical Engineering and Technology, 2009. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-10501.

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Books on the topic "Polymorphism - Molecular Crystals"

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Bernstein, Joel. Polymorphism in molecular crystals. Oxford University Press, 2007.

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Bernstein, Joel. Polymorphism in Molecular Crystals. Oxford University Press, 2020. http://dx.doi.org/10.1093/oso/9780199655441.001.0001.

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First recognized in 1822, polymorphism of crystals is now a widely recognized and observed phenomenon, with both fundamental and commercial ramifications in disciplines and industries that study and utilize solid forms of matter. The purpose of this edition is to summarize and to bring up to date the current knowledge and understanding of polymorphism in molecular crystals, and to concentrate it in one source. The information has been gleaned from a wide variety (~2500) of sources in the open literature; however, because of the increasing commercial importance of the phenomenon, a significant
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Bernstein, Joel. Polymorphism in Molecular Crystals. Oxford University Press, 2019.

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Bernstein, Joel. Polymorphism in Molecular Crystals. Ebsco Publishing, 2002.

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Bernstein, Joel. Polymorphism in Molecular Crystals. Oxford University Press, 2008.

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Polymorphism in Molecular Crystals. Oxford University Press, USA, 2002.

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Bernstein, Joel. Polymorphism in Molecular Crystals: Second Edition. Oxford University Press, 2023.

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Bernstein, Joel. Polymorphism in Molecular Crystals (International Union of Crystallography - Monographs on Crystallography). Oxford University Press, USA, 2008.

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Karl, N. Organic Crystals I: Characterization (Crystals--Growth, Properties, and Applications). Springer, 1991.

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Book chapters on the topic "Polymorphism - Molecular Crystals"

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Zhang, Chaoyang, Jing Huang, and Rupeng Bu. "Polymorphism and Polymorphic Transition in Energetic Molecular Crystals." In Intrinsic Structures and Properties of Energetic Materials. Springer Nature Singapore, 2023. http://dx.doi.org/10.1007/978-981-99-2699-2_5.

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Aitipamula, Srinivasulu. "Polymorphism in Molecular Crystals and Cocrystals." In Advances in Organic Crystal Chemistry. Springer Japan, 2015. http://dx.doi.org/10.1007/978-4-431-55555-1_14.

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Braga, Dario, Fabrizia Grepioni, Lucia Maini, and Marco Polito. "Crystal Polymorphism and Multiple Crystal Forms." In Molecular Networks. Springer Berlin Heidelberg, 2009. http://dx.doi.org/10.1007/978-3-642-01367-6_7.

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Braga, Dario, Fabrizia Grepioni, Lucia Maini, and Marco Polito. "Crystal Polymorphism and Multiple Crystal Forms." In Molecular Networks. Springer Berlin Heidelberg, 2009. http://dx.doi.org/10.1007/430_2008_7.

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Bernstein, Joel. "Polymorphism." In Strength from Weakness: Structural Consequences of Weak Interactions in Molecules, Supermolecules, and Crystals. Springer Netherlands, 2002. http://dx.doi.org/10.1007/978-94-010-0546-3_13.

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Kwokal, Ana. "Preparation, Stabilisation and Advantages of Metastable Polymorphs." In Engineering Crystallography: From Molecule to Crystal to Functional Form. Springer Netherlands, 2017. http://dx.doi.org/10.1007/978-94-024-1117-1_14.

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Matsumoto, Shinya, and Jiyong Hwang. "Molecular and Crystal Structures of Polymorphic Organic Dyes and Coloured Organic Compounds." In Progress in the Science of Functional Dyes. Springer Singapore, 2021. http://dx.doi.org/10.1007/978-981-33-4392-4_6.

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Watson, Mark A., Kenta Hongo, Toshiaki Iitaka, and Alán Aspuru-Guzik. "A Benchmark Quantum Monte Carlo Study of Molecular Crystal Polymorphism: A Challenging Case for Density-Functional Theory." In ACS Symposium Series. American Chemical Society, 2012. http://dx.doi.org/10.1021/bk-2012-1094.ch009.

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Bernstein, Joel. "Computational aspects of polymorphism." In Polymorphism in Molecular Crystals. Oxford University Press, 2020. http://dx.doi.org/10.1093/oso/9780199655441.003.0005.

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The application of computational techniques to polymorphic systems is reviewed. Topics covered include the energetics of molecular geometric features (bond lengths, bond angles, torsion angles) and the energetics of intermolecular interactions of various types. Methods and techniques for the presentation of polymorphic structures are described, followed by some historically important early examples of conformational polymorphism. The latter subject is treated in light of recent developments, including some exemplary studies of conformational polymorphism and the prototypical example of “ROY” is discussed in detail. The computational prediction and comparison of polymorphs is discussed in the framework of the computational prediction of crystal structures. Methods discussed on polymorphs include the comparison based on geometric criteria, comparison based on Hirshfeld surfaces, a comparison based on energetic environment, comparison of X-ray diffraction patterns, and the use of partitioned lattice energy to investigate the details of similarities and differences in polymorphic structures.
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Bernstein, Joel. "Introduction and historical background." In Polymorphism in Molecular Crystals. Oxford University Press, 2020. http://dx.doi.org/10.1093/oso/9780199655441.003.0001.

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Chapter 1 provides an introduction to the subject of polymorphism in molecular crystals, including definitions, terminology, nomenclature, and historical development of the subject since the first recognition of the phenomenon in 1823. Topics covered include the difficulty in establishing a database for statistical study of polymorphism, the frequency of occurrence of polymorphism, the literature sources of polymorphic compounds, and literature sources of examples of polymorphism, that is, Cambridge Structural Database, Powder Diffraction File, the patent literature, and the scientific literature. Statistics on crystal polymorphism among the elements in inorganic compounds and macromolecular (i.e., biological) molecules precede the historical perspective. The chapter closes with a brief survey of the commercial importance of polymorphism.
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Conference papers on the topic "Polymorphism - Molecular Crystals"

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Seilert, Julia, and Eckhard Floter. "Relating polymorphic transition and triglyceride composition." In 2022 AOCS Annual Meeting & Expo. American Oil Chemists' Society (AOCS), 2022. http://dx.doi.org/10.21748/uiuq2084.

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Structuring fats are complex triglyceride (TAG) mixtures characterized by diverse crystallization events. These range from co- and subsequent crystallization of different fractions determined by the mixture's phase behavior, i.e., solid immiscibility, to polymorphism shaping the overall crystallization kinetics. The kinetics behind polymorphism differ depending on TAG type and fractions, complicating this even more. Several experimental studies have shown that multiple-step crystallization takes place, in which, in most cases, the first step is assigned to the formation of α-crystals followed
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Bedrov, Dmitry. "Molecular Dynamics Simulations of HMX Crystal Polymorphs Using a Flexible Molecule Force Field." In Shock Compression of Condensed Matter - 2001: 12th APS Topical Conference. AIP, 2002. http://dx.doi.org/10.1063/1.1483563.

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Chronister, Eric L. "Picosecond Photon Echo Studies of Mixed Molecular Solids at High Pressure." In International Conference on Ultrafast Phenomena. Optica Publishing Group, 1994. http://dx.doi.org/10.1364/up.1994.tud.28.

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High pressure photon echo results are presented for pentacene doped naphthalene, pentacene doped (triclinic and monoclinic) p-terphenyl, and rhodamine doped PMMA. Figure 1 illustrates typical photon echo intensity decays in a high pressure diamond anvil cell at variable low temperatures. The effect of pressure and temperature on the homogeneous dephasing is used to characterize the interactions between the impurity molecule and the host crystal, as well as provide a unique probe of local polymorphic phase changes.
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Wijarnprecha, Khakhanang, Ryan West, and Derick Rousseau. "Temperature-dependent Phase Behaviour of Blends of SSS (tristearin) and SSO (1,2-distearoyl-3-oleoyl-rac-glycerol)." In 2022 AOCS Annual Meeting & Expo. American Oil Chemists' Society (AOCS), 2022. http://dx.doi.org/10.21748/atpc3431.

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We examined the phase behaviour of binary blends of SSO and SSS with emphasis placed on their temperature-dependent polymorphic and thermal behaviour. The binary system showed monotectic behaviour, given the dominance of SSS with up to 70 % SSO. This was based on SSO acting as a solvent, given that crystallization and melting temperatures of SSS decreased with increasing SSO content. The presence of SSO (20 – 80 %) promoted the polymorphic transition of SSS from a to β with SSS (20 – 70 %) promoting the polymorphic transition of SSO from a to β′. Based on polarized light microscopy, SSS was pr
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Golodnizky, Daniel, Carlos E. S. Bernardes, Maya Davidovich-Pinhas, Ronit Bitton, and Yulia Shmidov. "Isotropic liquid state of triacylglycerols: The starting point of fats and oils crystallization." In 2022 AOCS Annual Meeting & Expo. American Oil Chemists' Society (AOCS), 2022. http://dx.doi.org/10.21748/ggfh1118.

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Over the years, several models of triacylglycerol (TAG) molecular conformations and bulk arrangements in isotropic liquid state have been proposed and are still up for debate. This organization is the starting state, from which the molecules self-assemble and form the initial stable nucleus, which then grows to form the solid crystal. The current research aims to explore the isotropic liquid state, while focusing on its impact on nucleation and crystal formation. This aim was addressed by implementing experimental methods, such as X-ray diffraction and small-angle X-ray scattering coupled with
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