Register      Login
Australian Journal of Chemistry Australian Journal of Chemistry Society
An international journal for chemical science

Articles citing this paper

The Polymorphs of ROY: A Computational Study of Lattice Energies and Conformational Energy Differences*

Sajesh P. Thomas A and Mark A. Spackman A B
+ Author Affiliations
- Author Affiliations

A School of Molecular Sciences, University of Western Australia, Perth, WA 6009, Australia.

B Corresponding author. Email: mark.spackman@uwa.edu.au

Australian Journal of Chemistry 71(4) 279-284 https://doi.org/10.1071/CH17620
Submitted: 30 November 2017  Accepted: 11 January 2018   Published: 8 February 2018



36 articles found in Crossref database.

Disorder in molecular crystals justified with the help of statistical mechanics: a case of two enantiomer solid solutions
Rekis Toms
CrystEngComm. 2019 21(21). p.3356
Relative Stability of Pyrazinamide Polymorphs Revisited: A Computational Study of Bending and Brittle Forms Phase Transitions in a Broad Temperature Range
Dubok Aleksandr S., Rychkov Denis A.
Crystals. 2023 13(4). p.617
Extensive Sequential Polymorphic Interconversion in the Solid State: Two Hydrates and Ten Anhydrous Phases of Hexamidine Diisethionate
Edkins Katharina, McIntyre Garry J., Wilkinson Clive, Kahlenberg Volker, Többens Daniel, Griesser Ulrich J., Brüning Jürgen, Schmidt Martin U., Steed Jonathan W.
Crystal Growth & Design. 2019 19(12). p.7280
Verification of the Accuracy and Efficiency of Dispersion-Corrected Density Functional Theory Methods to Describe the Lattice Structure and Energy of Energetic Cocrystals
Liu Guangrui, Wei Su-Huai, Zhang Chaoyang
Crystal Growth & Design. 2022 22(9). p.5307
Spin-component-scaled and dispersion-corrected second-order Møller–Plesset perturbation theory: a path toward chemical accuracy
Greenwell Chandler, Řezáč Jan, Beran Gregory J. O.
Physical Chemistry Chemical Physics. 2022 24(6). p.3695
Benchmarking two-body contributions to crystal lattice energies and a range-dependent assessment of approximate methods
Sargent Caroline T., Metcalf Derek P., Glick Zachary L., Borca Carlos H., Sherrill C. David
The Journal of Chemical Physics. 2023 158(5).
Research Progress on the Molecular Mechanism of Polymorph Nucleation in Solution: A Perspective from Research Mentality and Technique
Shi Peng, Han Ying, Zhu Zhenxing, Gong Junbo
Crystals. 2023 13(8). p.1206
Conformational trimorphism of bis(2,6-dimesitylphenyl)ditelluride
Grabowsky Simon, Mallow Ole, Pal Rumpa, Pergandé Yves, Lork Enno, Näther Christian, Beckmann Jens
Zeitschrift für Kristallographie - Crystalline Materials . 2018 233(9-10). p.707
Correcting π-delocalisation errors in conformational energies using density-corrected DFT, with application to crystal polymorphs
Rana Bhaskar, Beran Gregory J. O., Herbert John M.
Molecular Physics. 2023 121(7-8).
Color Polymorphs of ROY-ol
Nogueira Bernardo A., Lopes Susana M. M., Milani Alberto, André Vânia, Paixão José A., Eusébio M. Ermelinda S., Pinho e Melo Teresa M. V. D., Duarte M. Teresa, Castiglioni Chiara, Fausto Rui
Crystal Growth & Design. 2022 22(9). p.5375
Conformational polymorphism of 3-(azidomethyl)benzoic acid
Decato Daniel, Jahnke Michael, Berryman Orion
Acta Crystallographica Section C Structural Chemistry. 2023 79(9). p.344
Solid-State Landscape of 4,4′-Azobis(3,5-dimethyl-1H-pyrazole) with the Isolation of Conformer-Dependent Polymorphs
Millan Simon, Nasir Jamal, Gil-Hernández Beatriz, Knedel Tim-Oliver, Moll Bastian, Boldog Ishtvan, Weingart Oliver, Schmedt auf der Günne Jörn, Janiak Christoph
Crystal Growth & Design. 2020 20(4). p.2721
Formation of the First Non-Isostructural Cocrystal of Apremilast Explained
Jirát Jan, Zvoníček Vít, Babor Martin, Ridvan Luděk, Skořepová Eliška, Dušek Michal, Šoóš Miroslav
Crystal Growth & Design. 2020 20(9). p.5785
Computational Investigation of the Stability of Di-p-Tolyl Disulfide “Hidden” and “Conventional” Polymorphs at High Pressures
Smirnova Valeriya Yu., Iurchenkova Anna A., Rychkov Denis A.
Crystals. 2022 12(8). p.1157
Portrayal of the color polymorphism in the 5-acetyl-derivative of ROY
Nogueira Bernardo A., Carvalho Maria, Paixão José A., Eusébio M. Ermelinda S., Lopes Susana M. M., Pinho e Melo Teresa M. V. D., Fausto Rui
CrystEngComm. 2022 24(7). p.1459
The Twelfth Solved Structure of ROY: Single Crystals of Y04 Grown from Melt Microdroplets
Li Xizhen, Ou Xiao, Rong Haowei, Huang Siyong, Nyman Jonas, Yu Lian, Lu Ming
Crystal Growth & Design. 2020 20(11). p.7093
Systematic thermodynamic analysis of apremilast polymorphs via solubility measurement with modeling: Mechanism evaluation through molecular simulation
Zhang Qi, Li Ang, Yan Yizhen, Wu Yanyang, Zhang Xiangyang
European Journal of Pharmaceutical Sciences. 2021 165 p.105958
Structural behaviour of OP-ROY at extreme conditions
Funnell Nicholas P., Bull Craig L., Ridley Christopher J., Capelli Silvia
CrystEngComm. 2019 21(30). p.4473
Crystalline Derivatives of Dipyrazolo-1,5-diazocine and Dipyrazolopyrimidine: A Case of Unexpected Synthesis and Isostructural Polymorphism
Cuenú-Cabezas Fernando, Abonia Rodrigo, Gómez Castaño Jovanny A.
Crystals. 2022 12(5). p.714
Inaccurate Conformational Energies Still Hinder Crystal Structure Prediction in Flexible Organic Molecules
Greenwell Chandler, Beran Gregory J. O.
Crystal Growth & Design. 2020 20(8). p.4875
Polymorphic selectivity in crystal nucleation
Gui Yue, Huang Chengbin, Shi Chenyang, Stelzer Torsten, Zhang Geoff G. Z., Yu Lian
The Journal of Chemical Physics. 2022 156(14).
Accurate Lattice Energies for Molecular Crystals from Experimental Crystal Structures
Thomas Sajesh P., Spackman Peter R., Jayatilaka Dylan, Spackman Mark A.
Journal of Chemical Theory and Computation. 2018 14(3). p.1614
Improved Description of Intra- and Intermolecular Interactions through Dispersion-Corrected Second-Order Møller–Plesset Perturbation Theory
Beran Gregory J. O., Greenwell Chandler, Cook Cameron, Řezáč Jan
Accounts of Chemical Research. 2023 56(23). p.3525
Environmental assessment of pesticide use in the cerrado region of Brazil
Teodoro Marina, Duarte Vitor S., Costa Mariana R. M., Nehring Ryan, Silva Sandro D., Boggione Giovanni A., Napolitano Hamilton B.
Ambiente & Sociedade. 2023 26
The interplay of intra- and intermolecular errors in modeling conformational polymorphs
Beran Gregory J. O., Wright Sarah E., Greenwell Chandler, Cruz-Cabeza Aurora J.
The Journal of Chemical Physics. 2022 156(10).
Non‐Classical Synthons: Supramolecular Recognition by S⋅⋅⋅O Chalcogen Bonding in Molecular Complexes of Riluzole
Thomas Sajesh P., Kumar Vijith, Alhameedi Khidhir, Guru Row T. N.
Chemistry – A European Journal. 2019 25(14). p.3591
Prolific Polymorph Generator ROY in Its Liquid and Glass: Two Conformational Populations Mirroring the Crystalline-State Distribution
Chen Zhenxuan, Gui Yue, Cui Kai, Schmit J. R., Yu Lian
The Journal of Physical Chemistry B. 2021 125(36). p.10304
How many more polymorphs of ROY remain undiscovered
Beran Gregory J. O., Sugden Isaac J., Greenwell Chandler, Bowskill David H., Pantelides Constantinos C., Adjiman Claire S.
Chemical Science. 2022 13(5). p.1288
Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystals via correlated wavefunction methods
Greenwell Chandler, McKinley Jessica L., Zhang Peiyu, Zeng Qun, Sun Guangxu, Li Bochen, Wen Shuhao, Beran Gregory J. O.
Chemical Science. 2020 11(8). p.2200
Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials
Beran Gregory J. O.
Chemical Science. 2023 14(46). p.13290
Direct evidence for distinct colour origins in ROY polymorphs
Warren Lisette R., McGowan Evana, Renton Margaret, Morrison Carole A., Funnell Nicholas P.
Chemical Science. 2021 12(38). p.12711
Accuracy and reproducibility in crystal structure prediction: the curious case of ROY
Nyman Jonas, Yu Lian, Reutzel-Edens Susan M.
CrystEngComm. 2019 21(13). p.2080
syn and anti polymorphs of 2,6-dimethoxy benzoic acid and its molecular and ionic cocrystals: Structural analysis and energetic perspective
Pal Rumpa, Jelsch Christian, Malaspina Lorraine A., Edwards Alison J., Murshed M. Mangir, Grabowsky Simon
Journal of Molecular Structure. 2020 1221 p.128721
Analyzing Hydration Differences in Cocrystal Polymorphs: High-Resolution X-ray Investigation of Caffeine–Glutaric Acid Cocrystals
Hawkins Bryson A., Han Jaeyeon, Du Jonathan J., Lai Felcia, Stanton Stephen A., Divakarla Shravan S., Groundwater Paul W., Platts James A., Hibbs David E.
Crystal Growth & Design. 2021 21(8). p.4456
Understanding Conformational Polymorphism in Ganciclovir: A Holistic Approach
Spiteri Lorella, Baisch Ulrich, Vella-Zarb Liana
Chemistry. 2021 3(1). p.126
ROY Reclaims Its Crown: New Ways To Increase Polymorphic Diversity
Lévesque Alexandre, Maris Thierry, Wuest James D.
Journal of the American Chemical Society. 2020 142(27). p.11873

Committee on Publication Ethics


Abstract Export Citation Get Permission