A digital workflow from crystallographic structure to single crystal particle attributes for predicting the formulation properties of terbutaline sulfate

Thai T. H. Nguyen, Robert B. Hammond, Ioanna D. Styliari, Darragh Murnane and Kevin J. Roberts

CrystEngComm, 2020, 22, 3347
DOI: 10.1039/D0CE00026D

Identifying and characterising flexible crystals

Atiqur Rahman, John C. McMurtrie, Sajesh P. Thomas and Jack K. Clegg

CrystEngComm, 2025, 27, 7110
DOI: 10.1039/D5CE00892A

Mechanical twinning in organic crystals

Toshiyuki Sasaki

CrystEngComm, 2022, 24, 2527
DOI: 10.1039/D2CE00089J

Flexible organic crystals. Understanding the tractable co-existence of elastic and plastic bending

Indira S. Divya, Saravanan Kandasamy, Shodai Hasebe, Toshiyuki Sasaki, Hideko Koshima, Krzysztof Woźniak and Sunil Varughese

Chem. Sci., 2022, 13, 8989
DOI: 10.1039/D2SC02969C

Structural insights into mechanical anisotropy in ambrisentan polymorphs

Jamshed Haneef, Datta Markad, Renu Chadha, Amit Kumar and Navin Kumar

CrystEngComm, 2023, 25, 4167
DOI: 10.1039/D3CE00483J

Boric acid as supramolecular graphite

Susobhan Das, Khushboo Yadava, C. Malla Reddy and Subhankar Saha

Chem. Commun., 2025, 61, 17649
DOI: 10.1039/D4CC05586A

Cytosine monohydrate under mechanical stress

Megan E. Fleming, Daniel E. Hooks, Michael McBride, Nan Li and Jennifer A. Swift

CrystEngComm, 2023, 25, 3044
DOI: 10.1039/D3CE00293D

Impact of polymorphism on mechanical properties of molecular crystals: a study of p-amino and p-nitro benzoic acid with nanoindentation

Benjamin P. A. Gabriele, Craig J. Williams, Matthias E. Lauer, Brian Derby and Aurora J. Cruz-Cabeza

CrystEngComm, 2021, 23, 2027
DOI: 10.1039/D1CE00041A

Probing anisotropic mechanical behaviour in carbamazepine form III

Benjamin P. A. Gabriele, Craig J. Williams, Matthias E. Lauer, Brian Derby and Aurora J. Cruz-Cabeza

CrystEngComm, 2021, 23, 5826
DOI: 10.1039/D0CE01659D

Characteristics of planar and planar layer-stacked CHON-containing molecules

Shitai Guo, Kairui Xue, Jing Huang, Weihua Zhu and Chaoyang Zhang

CrystEngComm, 2024, 26, 713
DOI: 10.1039/D3CE01177A

Discerning subtle high-pressure phase transitions in glyphosate

Cameron J. G. Wilson, Peter A. Wood and Simon Parsons

CrystEngComm, 2023, 25, 988
DOI: 10.1039/D2CE01616H

Increasing the performance, trustworthiness and practical value of machine learning models: a case study predicting hydrogen bond network dimensionalities from molecular diagrams

Andre P. Frade, Patrick McCabe and Richard I. Cooper

CrystEngComm, 2020, 22, 7186
DOI: 10.1039/D0CE00111B

The unexpected discovery of the ninth polymorph of tolfenamic acid

Pietro Sacchi, Susan M. Reutzel-Edens and Aurora J. Cruz-Cabeza

CrystEngComm, 2021, 23, 3636
DOI: 10.1039/D1CE00343G

Mapping the cooperativity pathways in spin crossover complexes

Matthew G. Reeves, Elodie Tailleur, Peter A. Wood, Mathieu Marchivie, Guillaume Chastanet, Philippe Guionneau and Simon Parsons

Chem. Sci., 2021, 12, 1007
DOI: 10.1039/D0SC05819J

Evaluating structure–property relationship in a new family of mechanically flexible co-crystals

Amila M. Abeysekera, Boris B. Averkiev, Abhijeet S. Sinha and Christer B. Aakeröy

Chem. Commun., 2022, 58, 9480
DOI: 10.1039/D2CC02047E

Potential and challenges of engineering mechanically flexible molecular crystals

Avantika Hasija and Deepak Chopra

CrystEngComm, 2021, 23, 5711
DOI: 10.1039/D1CE00173F

Pseudosymmetric layers in high-Z′ and P1 structures of organic molecules

Carolyn Pratt Brock

CrystEngComm, 2020, 22, 7371
DOI: 10.1039/D0CE00302F

Predicting Crystalline Material Properties with AI: Bridging Molecular to Particle Scales

Weiye Chen, Muyang Li, Tuo Yao, Jian Liu, Shengzhe Jia, Zhenguo Gao and Junbo Gong

Ind. Eng. Chem. Res., 2024, 63, 18241
DOI: 10.1021/acs.iecr.4c03224

The CSD Drug Subset: The Changing Chemistry and Crystallography of Small Molecule Pharmaceuticals

Mathew J. Bryant, Simon N. Black, Helen Blade, Robert Docherty, Andrew G.P. Maloney and Stefan C. Taylor

Journal of Pharmaceutical Sciences, 2019, 108, 1655
DOI: 10.1016/j.xphs.2018.12.011

What has scripting ever done for us? The CSD Python application programming interface (API)

Richard A. Sykes, Natalie T. Johnson, Christopher J. Kingsbury, Jürgen Harter, Andrew G. P. Maloney, Isaac J. Sugden, Suzanna C. Ward, Ian J. Bruno, Stewart A. Adcock, Peter A. Wood, Patrick McCabe, Alexandru A. Moldovan, Francis Atkinson, Ilenia Giangreco and Jason C. Cole

J Appl Crystallogr, 2024, 57, 1235
DOI: 10.1107/S1600576724005934

Complex Growth of Benzamide Form I: Effect of Additives, Solution Flow, and Surface Rugosity

Caroline A. Offiler, Cláudio P. Fonte, Weronika Kras, Petros Neoptolemou, Roger J. Davey, Thomas Vetter and Aurora J. Cruz-Cabeza

Crystal Growth & Design, 2022, 22, 6248
DOI: 10.1021/acs.cgd.2c00842

Simultaneously improving tabletability and solubility of diclofenac by cocrystallization with picolinamide

Chenyu Wu, Zijian Wang, Xu Han, Xinyi Yu, Changquan Calvin Sun and Zhengzheng Zhou

International Journal of Pharmaceutics, 2025, 670, 125172
DOI: 10.1016/j.ijpharm.2025.125172

Spherical Cocrystallization—An Enabling Technology for the Development of High Dose Direct Compression Tablets of Poorly Soluble Drugs

Hongbo Chen, Yiwang Guo, Chenguang Wang, Jiangnan Dun and Changquan Calvin Sun

Crystal Growth & Design, 2019, 19, 2503
DOI: 10.1021/acs.cgd.9b00219

Bending deformation driven by molecular rotation

Pedro A. Santos-Florez, Shinnosuke Hattori and Qiang Zhu

Phys. Rev. Research, 2023, 5
DOI: 10.1103/PhysRevResearch.5.033185

Modulation of the powder properties of lamotrigine by crystal forms

Oisín N. Kavanagh, Chenguang Wang, Gavin M. Walker and Changquan Calvin Sun

International Journal of Pharmaceutics, 2021, 595, 120274
DOI: 10.1016/j.ijpharm.2021.120274

Combining Structural Rugosity and Crystal Packing Comparison: A Route to More Polymorphs?

Riccardo Montis, Michael B. Hursthouse, John Kendrick, Jason Howe and Richard J. Whitby

Crystal Growth & Design, 2022, 22, 559
DOI: 10.1021/acs.cgd.1c01132

Exploring the effects of high pressure on hydrogen bonding in pharmaceutical cocrystals: A systematic study of pyridine dicarboxylic acid systems using synchrotron and neutron diffraction

Martin R. Ward, Craig L. Bull, Nicolas P. Funnell, Mark R. Warren and Iain D.H. Oswald

International Journal of Pharmaceutics, 2023, 647, 123514
DOI: 10.1016/j.ijpharm.2023.123514

Sweet Sulfamethazine Acesulfamate Crystals with Improved Compaction Property

Sibo Liu, Chenguang Wang, Hongbo Chen and Changquan Calvin Sun

Crystal Growth & Design, 2021, 21, 1077
DOI: 10.1021/acs.cgd.0c01395

Hybrid Elastoplastic Crystal Scintillators for Flexible X‐Ray Radiation Imaging

Chuanxin Wei, Amy J. Thompson, Xiangmei Liu, Analia I. Chamorro Orué, Jingfei Ni, Ye Tao, Xuahua Ding, John C. McMurtrie, Man Xu, Jinyi Lin, Jack K. Clegg, Qiang Zhao, Linghai Xie and Wei Huang

Advanced Optical Materials, 2025, 13
DOI: 10.1002/adom.202500688

CrystalShift: A Versatile Command-Line Tool for Crystallographic Structural Data Analysis, Modification, and Format Conversion Prior to Solid-State DFT Calculations of Organic Crystals

Ilona A. Isupova and Denis A. Rychkov

Computation, 2025, 13, 138
DOI: 10.3390/computation13060138

Progress in Research on Artificial Intelligence Applied to Polymorphism and Cocrystal Prediction

Tianyu Heng, Dezhi Yang, Ruonan Wang, Li Zhang, Yang Lu and Guanhua Du

ACS Omega, 2021, 6, 15543
DOI: 10.1021/acsomega.1c01330

Dehydration of Niclosamide Monohydrate Polymorphs: Different Mechanistic Pathways to the Same Product

Jen E. Mann, Renee Gao and Jennifer A. Swift

Crystal Growth & Design, 2023, 23, 5102
DOI: 10.1021/acs.cgd.3c00322

Prediction and Validation of Mechanical Flexibility in Molecular Crystals: Dispersion Interactions Dictate Bending

Ashi Singh, Atiqur Rahman, Srijan Mondal, Mark A. Spackman, Bo B. Iversen and Sajesh P. Thomas

Angew Chem Int Ed, 2025, 64
DOI: 10.1002/anie.202424496

Temperature‐Reliant Dynamic Properties and Elasto‐Plastic to Plastic Crystal (Rotator) Phase Transition in a Metal Oxyacid Salt

Susobhan Das, Subhankar Saha, Mrinmay Sahu, Amit Mondal and C. Malla Reddy

Angew Chem Int Ed, 2022, 61
DOI: 10.1002/anie.202115359

Alkyl Chain Length-Dependent Dimensionality in Linking of Hydrogen-Bonding Supramolecular Columns

Toshiyuki Sasaki

Crystal Growth & Design, 2022, 22, 3326
DOI: 10.1021/acs.cgd.2c00135

Novel Quasi-Emulsion Solvent Diffusion-Based Spherical Cocrystallization Strategy for Simultaneously Improving the Manufacturability and Dissolution of Indomethacin

Hongbo Chen, Hongyun Xu, Chenguang Wang, Hyunho Kang, Christy L. Haynes, Mahesh K. Mahanthappa and Changquan Calvin Sun

Crystal Growth & Design, 2020, 20, 6752
DOI: 10.1021/acs.cgd.0c00876

π-π2max: Bridging molecular characteristics to crystal packing in nitro-containing two-dimensional energetic materials

Xiaokai He, Chao Chen, Zhixiang Zhang, Linyuan Wen, Yiding Ma, Yilin Cao and Yingzhe Liu

Defence Technology, 2025, 49, 192
DOI: 10.1016/j.dt.2025.02.010

A Million Crystal Structures: The Whole Is Greater than the Sum of Its Parts

Robin Taylor and Peter A. Wood

Chem. Rev., 2019, 119, 9427
DOI: 10.1021/acs.chemrev.9b00155

Aromatic Interactions in the Cambridge Structural Database: Comparison of Interaction Geometries and Investigation of Molecular Descriptors as an Indicator of Strong Interactions

Elna Pidcock, Ghazala Sadiq, Joanna S. Stevens and Robert D. Willacy

Crystal Growth & Design, 2022, 22, 788
DOI: 10.1021/acs.cgd.1c01293

Intermolecular Interactions in Functional Crystalline Materials: From Data to Knowledge

Anna V. Vologzhanina

Crystals, 2019, 9, 478
DOI: 10.3390/cryst9090478

Pervasive approximate periodic symmetry in organic P1 structures

Carolyn Pratt Brock

Acta Crystallogr B Struct Sci Cryst Eng Mater, 2022, 78, 576
DOI: 10.1107/S2052520622004929

“Particle Informatics”: Advancing Our Understanding of Particle Properties through Digital Design

Mathew J. Bryant, Ian Rosbottom, Ian J. Bruno, Robert Docherty, Colin M. Edge, Robert B. Hammond, Robert Peeling, Jonathan Pickering, Kevin J. Roberts and Andrew G. P. Maloney

Crystal Growth & Design, 2019, 19, 5258
DOI: 10.1021/acs.cgd.9b00654

Minimizing Polymorphic Risk through Cooperative Computational and Experimental Exploration

Christopher R. Taylor, Matthew T. Mulvee, Domonkos S. Perenyi, Michael R. Probert, Graeme M. Day and Jonathan W. Steed

J. Am. Chem. Soc., 2020, 142, 16668
DOI: 10.1021/jacs.0c06749

Molecule Empowerment and Crystal Desensitization: A Multilevel Structure–Property Analysis toward Designing High-Energy Low-Sensitivity Layered Energetic Materials

Xiaokai He, Chao Chen, Zhixiang Zhang, Tao Yu, Linyuan Wen, Yilin Cao and Yingzhe Liu

ACS Appl. Mater. Interfaces, 2024, 16, 47429
DOI: 10.1021/acsami.4c07344

Combining the Static and Dynamic Approaches to Mechanical Property Recognition for Coumarin Polymorphic Forms

Yury V. Matveychuk, Artem S. Yurchenko and Ekaterina V. Bartashevich

Crystal Growth & Design, 2025, 25, 4503
DOI: 10.1021/acs.cgd.5c00410

Large-Scale Characterization of Chemical Bonding and Topology in the Materials Project Database

Lionel Zoubritzky and François-Xavier Coudert

Chem. Mater., 2025, 37, 3137
DOI: 10.1021/acs.chemmater.4c03172

Predicting particle quality attributes of organic crystalline materials using Particle Informatics

Emilia Prandini, Eleonora Calì, Andrew G.P. Maloney, Emmanuele Parisi and Elena Simone

Powder Technology, 2024, 443, 119927
DOI: 10.1016/j.powtec.2024.119927

Computational Techniques for Predicting Mechanical Properties of Organic Crystals: A Systematic Evaluation

Chenguang Wang and Changquan Calvin Sun

Mol. Pharmaceutics, 2019, 16, 1732
DOI: 10.1021/acs.molpharmaceut.9b00082

Transforming Computed Energy Landscapes into Experimental Realities: The Role of Structural Rugosity

Riccardo Montis, Roger J. Davey, Sarah E. Wright, Grahame R. Woollam and Aurora J. Cruz‐Cabeza

Angewandte Chemie, 2020, 132, 20537
DOI: 10.1002/ange.202006939

Identifying Possible Slip Systems of Molecular Crystals via a Geometry-Based Procedure

Xudong He, Zengming Zhang, Chaoyang Zhang and Liangliang Niu

Crystal Growth & Design, 2024, 24, 4342
DOI: 10.1021/acs.cgd.3c01464

How the Shape of Chemical Data Can Enable Data-Driven Materials Discovery

Jacqueline M. Cole

Trends in Chemistry, 2021, 3, 111
DOI: 10.1016/j.trechm.2020.12.003

An extended macroindentation method for determining the hardness of poorly compressible materials

Shubhajit Paul, Chenguang Wang and Changquan Calvin Sun

International Journal of Pharmaceutics, 2022, 624, 122054
DOI: 10.1016/j.ijpharm.2022.122054

Molecular Origin of the Distinct Tabletability of Loratadine and Desloratadine: Role of the Bonding Area – Bonding Strength Interplay

Zhongyang Shi, Chenguang Wang and Changquan Calvin Sun

Pharm Res, 2020, 37
DOI: 10.1007/s11095-020-02856-2

Development of piroxicam mini-tablets enabled by spherical cocrystallization

Hongbo Chen, Chenguang Wang, Sibo Liu and Changquan Calvin Sun

International Journal of Pharmaceutics, 2020, 590, 119953
DOI: 10.1016/j.ijpharm.2020.119953

Virtual Screening, Structural Analysis, and Formation Thermodynamics of Carbamazepine Cocrystals

Artem O. Surov, Anna G. Ramazanova, Alexander P. Voronin, Ksenia V. Drozd, Andrei V. Churakov and German L. Perlovich

Pharmaceutics, 2023, 15, 836
DOI: 10.3390/pharmaceutics15030836

Rationalizing Distinct Mechanical Properties of Three Polymorphs of a Drug Adduct by Nanoindentation and Energy Frameworks Analysis: Role of Slip Layer Topology and Weak Interactions

K. Bal Raju, Subham Ranjan, V. S. Vishnu, Manjima Bhattacharya, Biswajit Bhattacharya, Anoop K. Mukhopadhyay and C. Malla Reddy

Crystal Growth & Design, 2018, 18, 3927
DOI: 10.1021/acs.cgd.8b00261

Molecular Interpretation of the Compaction Performance and Mechanical Properties of Caffeine Cocrystals: A Polymorphic Study

Aditya B. Singaraju, Dherya Bahl, Chenguang Wang, Dale C. Swenson, Changquan Calvin Sun and Lewis L. Stevens

Mol. Pharmaceutics, 2020, 17, 21
DOI: 10.1021/acs.molpharmaceut.9b00377

Nanoindentation of Molecular Crystals: Lessons Learned from Aspirin

Benjamin P. A. Gabriele, Craig J. Williams, Matthias Eckhard Lauer, Brian Derby and Aurora J. Cruz-Cabeza

Crystal Growth & Design, 2020, 20, 5956
DOI: 10.1021/acs.cgd.0c00635

Simple crystallographic model for anomalous plasticity of L-Leucinium hydrogen maleate crystals

T.T. Nguyen, S.G. Arkhipov and D.A. Rychkov

Materials Today: Proceedings, 2020, 25, 412
DOI: 10.1016/j.matpr.2019.12.137

The Role of Cocrystallization-Mediated Altered Crystallographic Properties on the Tabletability of Rivaroxaban and Malonic Acid

Dnyaneshwar P. Kale, Vibha Puri, Amit Kumar, Navin Kumar and Arvind K. Bansal

Pharmaceutics, 2020, 12, 546
DOI: 10.3390/pharmaceutics12060546

Virtual Tensile Test for Brittle, Plastic, and Elastic Polymorphs of 4-Bromophenyl 4-Bromobenzoate

Artëm E. Masunov, Meryl Wiratmo, Alexander A. Dyakov, Yury V. Matveychuk and Ekaterina V. Bartashevich

Crystal Growth & Design, 2020, 20, 6093
DOI: 10.1021/acs.cgd.0c00798

Molecular Packing Topology and Interactions to Decipher Mechanical Compliances in Dicyano‐Distyrylbenzene Derivatives

Madhubrata Ghora, Ranjit Kumar Manna, Sang Kyu Park, Sangyoon Oh, Sung‐Il Kim, Soo Young Park, Johannes Gierschner and Shinto Varghese

Chemistry A European J, 2024, 30
DOI: 10.1002/chem.202401023

Polymorphism of coumarin thione-triazole - 4-methyl-7-[(4-phenyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy]-2H-chromen-2-one

Tomislav Balić, Franc Perdih, Marta Počkaj, Maja Molnar, Mario Komar and Ivana Balić

Journal of Molecular Structure, 2021, 1231, 129957
DOI: 10.1016/j.molstruc.2021.129957

Transforming Computed Energy Landscapes into Experimental Realities: The Role of Structural Rugosity

Riccardo Montis, Roger J. Davey, Sarah E. Wright, Grahame R. Woollam and Aurora J. Cruz‐Cabeza

Angew Chem Int Ed, 2020, 59, 20357
DOI: 10.1002/anie.202006939

Prediction and Validation of Mechanical Flexibility in Molecular Crystals: Dispersion Interactions Dictate Bending

Ashi Singh, Atiqur Rahman, Srijan Mondal, Mark A. Spackman, Bo B. Iversen and Sajesh P. Thomas

Angewandte Chemie, 2025, 137
DOI: 10.1002/ange.202424496

New insights and innovation from a million crystal structures in the Cambridge Structural Database

Jason C. Cole, Seth Wiggin and Francesca Stanzione

Structural Dynamics, 2019, 6
DOI: 10.1063/1.5116878

Isomechanical Groups in Molecular Crystals and Role of Aromatic Interactions

Benjamin P. A. Gabriele, Craig J. Williams, Matthias Eckhard Lauer, Brian Derby and Aurora J. Cruz-Cabeza

Crystal Growth & Design, 2020, 20, 7516
DOI: 10.1021/acs.cgd.0c01188

Plasticity enhancement in pharmaceutical drugs by water of crystallization: unusual slip planes

C. Malla Reddy

IUCrJ, 2019, 6, 505
DOI: 10.1107/S205225251900890X

Improving Tabletability of Excipients by Metal-Organic Framework-Based Cocrystallization: a Study of Mannitol and CaCl2

Hao Cheng, Yuanfeng Wei, Shiru Wang, Qiyang Qiao, Weili Heng, Linghe Zhang, Jianjun Zhang, Yuan Gao and Shuai Qian

Pharm Res, 2020, 37
DOI: 10.1007/s11095-020-02850-8

Origins and Implications of Extraordinarily Soft Crystals in a Fixed-Dose Combination Hepatitis C Regimen

Rajni Miglani Bhardwaj, Raimundo Ho, Yue Gui, Paul Brackemeyer, Gabriela Schneider-Rauber, Fredrik L. Nordstrom and Ahmad Y. Sheikh

Crystal Growth & Design, 2022, 22, 4250
DOI: 10.1021/acs.cgd.2c00264

Temperature‐Reliant Dynamic Properties and Elasto‐Plastic to Plastic Crystal (Rotator) Phase Transition in a Metal Oxyacid Salt

Susobhan Das, Subhankar Saha, Mrinmay Sahu, Amit Mondal and C. Malla Reddy

Angewandte Chemie, 2022, 134
DOI: 10.1002/ange.202115359

Microstructures and pharmaceutical properties of ferulic acid agglomerates prepared by different spherical crystallization methods

Hongbo Chen, Chenguang Wang, Hyunho Kang, Bo Zhi, Christy L. Haynes, Aktham Aburub and Changquan Calvin Sun

International Journal of Pharmaceutics, 2020, 574, 118914
DOI: 10.1016/j.ijpharm.2019.118914

SIMULATION OF THE COMPRESSIBILITY OF ISOSTRUCTURAL HALOGEN CONTAINING CRYSTALS ON MACRO- AND MICROLEVELS

E. V. Bartashevich, S. A. Sobalev, Yu. V. Matveychuk and V. G. Tsirelson

J Struct Chem, 2021, 62, 1607
DOI: 10.1134/S0022476621100164

CrystalNets: A web app for topology determination of crystalline structures

Lionel Zoubritzky and François-Xavier Coudert

Computer Physics Communications, 2026, 323, 110106
DOI: 10.1016/j.cpc.2026.110106

Mitigating Punch Sticking Propensity of Celecoxib by Cocrystallization: An Integrated Computational and Experimental Approach

Chenguang Wang, Shubhajit Paul, David J. Sun, Sten O. Nilsson Lill and Changquan Calvin Sun

Crystal Growth & Design, 2020, 20, 4217
DOI: 10.1021/acs.cgd.0c00492