Toward dynamic crystal structure prediction: integrating thermodynamic and kinetic modeling

Prem K. Reddy, Anish V. Dighe, Rajan R. Bhawnani and Meenesh R. Singh

CrystEngComm, 2026, 28, 1727
DOI: 10.1039/D5CE00977D

A theoretical framework for the design of molecular crystal engines

Cameron J. Cook, Wangxiang Li, Brandon F. Lui, Thomas J. Gately, Rabih O. Al-Kaysi, Leonard J. Mueller, Christopher J. Bardeen and Gregory J. O. Beran

Chem. Sci., 2023, 14, 937
DOI: 10.1039/D2SC05549J

Controlling crystallisation with audible low frequency sound

Yasmin C. S. Figueiredo, Thiago G. Tabuti, Thaisa B. F. Moraes, Julian Ticona-Chambi, Rafael G. Candido, Silvia L. Cuffini, Marcelo S. Martins, Walter L. M. Tupinambá, Eduardo R. Triboni and Jonathan W. Steed

Chem. Commun., 2025, 61, 16842
DOI: 10.1039/D5CC04356E

Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials

Gregory J. O. Beran

Chem. Sci., 2023, 14, 13290
DOI: 10.1039/D3SC03903J

Polymorphism in novel symmetric and asymmetric bis-hydrazone derivatives

Stanzin Chuskit, Sunil Kumar and Dinabandhu Das

CrystEngComm, 2025, 27, 3247
DOI: 10.1039/D5CE00242G

New approach for preparation of metastable phenylbutazone polymorphs

Mukhammet N. Gabdulkhaev, Anastasia V. Simdyanova, Dmitrii N. Bolmatenkov, Aidar T. Gubaidullin, Timur A. Mukhametzyanov, Marat A. Ziganshin and Valery V. Gorbatchuk

CrystEngComm, 2025, 27, 2490
DOI: 10.1039/D5CE00094G

Charting the salt–cocrystal continuum of acid–base multicomponent crystals with hybrid density functional theory

Kristof M. Bal and Alain Collas

CrystEngComm, 2024, 26, 6765
DOI: 10.1039/D4CE00903G

Computational insights on dynamic disorder in molecular crystals – from electron structure over phonons to thermodynamics

Ctirad Červinka

CrystEngComm, 2025, 27, 2778
DOI: 10.1039/D5CE00209E

Supramolecular gels: a versatile crystallization toolbox

Rafael Contreras-Montoya, Luis Álvarez de Cienfuegos, José A. Gavira and Jonathan W. Steed

Chem. Soc. Rev., 2024, 53, 10604
DOI: 10.1039/D4CS00271G

Polymorphism-induced multi-functional crystal photonics achieved by a highly luminescent benzofuranyl molecule having a tetrafluorophenylene core

Takumi Matsuo and Shotaro Hayashi

J. Mater. Chem. C, 2025, 13, 10944
DOI: 10.1039/D5TC00817D

Do metastable polymorphs always grow faster? Measuring and comparing growth kinetics of three polymorphs of tolfenamic acid

Pietro Sacchi, Petros Neoptolemou, Roger J. Davey, Susan M. Reutzel-Edens and Aurora J. Cruz-Cabeza

Chem. Sci., 2023, 14, 11775
DOI: 10.1039/D3SC02040A

Crystal structure prediction of organic molecules by machine learning-based lattice sampling and structure relaxation

Takuya Taniguchi and Ryo Fukasawa

Digital Discovery, 2025, 4, 3270
DOI: 10.1039/D5DD00304K

Matching ROY crystal structures to high-throughput PXRD

Grace M. Sparrow, R. Alex Mayo and Erin R. Johnson

CrystEngComm, 2024, 26, 5716
DOI: 10.1039/D4CE00700J

Robust and efficient reranking in crystal structure prediction: a data driven method for real-life molecules

Andrea Anelli, Hanno Dietrich, Philipp Ectors, Frank Stowasser, Tristan Bereau, Marcus Neumann and Joost van den Ende

CrystEngComm, 2024, 26, 5845
DOI: 10.1039/D4CE00752B

Anisotropy, segmental dynamics and polymorphism of crystalline biogenic carboxylic acids

Václav Pokorný, Petr Touš, Vojtěch Štejfa, Květoslav Růžička, Jan Rohlíček, Jiří Czernek, Jiří Brus and Ctirad Červinka

Phys. Chem. Chem. Phys., 2022, 24, 25904
DOI: 10.1039/D2CP03698C

Spin-component-scaled and dispersion-corrected second-order Møller–Plesset perturbation theory: a path toward chemical accuracy

Chandler Greenwell, Jan Řezáč and Gregory J. O. Beran

Phys. Chem. Chem. Phys., 2022, 24, 3695
DOI: 10.1039/D1CP04922D

Polymorph prediction through observed structural isomorphism leading to a new crystalline form of cannabidiol

Hannah E. Straker, Lynn McMillan, Lina Mardiana, Glen R. Hebberd, Elle Watson, Paul G. Waddell, Michael R. Probert and Michael J. Hall

CrystEngComm, 2023, 25, 2479
DOI: 10.1039/D3CE00041A

Integrating machine learning interatomic potentials with batched optimization for crystal structure prediction

Chengxi Zhao, Zhaojia Ma, Dingrui Fan, Siyu Hu, Leping Wang, Feng Hua, Weile Jia, En Shao, Guangming Tan, Jun Jiang and Linjiang Chen

Digital Discovery, 2026
DOI: 10.1039/D6DD00016A

Halogen bond and polymorphism in trans-bis(2-iodo-5-halopyridine)dihalocopper(ii) complexes: crystallographic, theoretical and magnetic studies

Firas F. Awwadi, Manal I. Alwahsh, Mark M. Turnbull and Christopher P. Landee

CrystEngComm, 2023, 25, 2390
DOI: 10.1039/D2CE01711C

Quadrupolar NMR crystallography guided crystal structure prediction (QNMRX-CSP)

Austin A. Peach, Carl H. Fleischer, Kirill Levin, Sean T. Holmes, Jazmine E. Sanchez and Robert W. Schurko

CrystEngComm, 2024, 26, 4782
DOI: 10.1039/D3CE01306E

From polymorphs to cocrystals and salts: successfully predicting axitinib's challenging crystal forms

Gregory J. O. Beran

Chem. Sci., 2025, 16, 23026
DOI: 10.1039/D5SC06271C

The seventh blind test of crystal structure prediction: structure generation methods

Lily M. Hunnisett, Jonas Nyman, Nicholas Francia, Nathan S. Abraham, Claire S. Adjiman, Srinivasulu Aitipamula, Tamador Alkhidir, Mubarak Almehairbi, Andrea Anelli, Dylan M. Anstine, John E. Anthony, Joseph E. Arnold, Faezeh Bahrami, Michael A. Bellucci, Rajni M. Bhardwaj, Imanuel Bier, Joanna A. Bis, A. Daniel Boese, David H. Bowskill, James Bramley, Jan Gerit Brandenburg, Doris E. Braun, Patrick W. V. Butler, Joseph Cadden, Stephen Carino, Eric J. Chan, Chao Chang, Bingqing Cheng, Sarah M. Clarke, Simon J. Coles, Richard I. Cooper, Ricky Couch, Ramon Cuadrado, Tom Darden, Graeme M. Day, Hanno Dietrich, Yiming Ding, Antonio DiPasquale, Bhausaheb Dhokale, Bouke P. van Eijck, Mark R. J. Elsegood, Dzmitry Firaha, Wenbo Fu, Kaori Fukuzawa, Joseph Glover, Hitoshi Goto, Chandler Greenwell, Rui Guo, Jürgen Harter, Julian Helfferich, Detlef W. M. Hofmann, Johannes Hoja, John Hone, Richard Hong, Geoffrey Hutchison, Yasuhiro Ikabata, Olexandr Isayev, Ommair Ishaque, Varsha Jain, Yingdi Jin, Aling Jing, Erin R. Johnson, Ian Jones, K. V. Jovan Jose, Elena A. Kabova, Adam Keates, Paul F. Kelly, Dmitry Khakimov, Stefanos Konstantinopoulos, Liudmila N. Kuleshova, He Li, Xiaolu Lin, Alexander List, Congcong Liu, Yifei Michelle Liu, Zenghui Liu, Zhi-Pan Liu, Joseph W. Lubach, Noa Marom, Alexander A. Maryewski, Hiroyuki Matsui, Alessandra Mattei, R. Alex Mayo, John W. Melkumov, Sharmarke Mohamed, Zahrasadat Momenzadeh Abardeh, Hari S. Muddana, Naofumi Nakayama, Kamal Singh Nayal, Marcus A. Neumann, Rahul Nikhar, Shigeaki Obata, Dana O'Connor, Artem R. Oganov, Koji Okuwaki, Alberto Otero-de-la-Roza, Constantinos C. Pantelides, Sean Parkin, Chris J. Pickard, Luca Pilia, Tatyana Pivina, Rafał Podeszwa, Alastair J. A. Price, Louise S. Price, Sarah L. Price, Michael R. Probert, Angeles Pulido, Gunjan Rajendra Ramteke, Atta Ur Rehman, Susan M. Reutzel-Edens, Jutta Rogal, Marta J. Ross, Adrian F. Rumson, Ghazala Sadiq, Zeinab M. Saeed, Alireza Salimi, Matteo Salvalaglio, Leticia Sanders de Almada, Kiran Sasikumar, Sivakumar Sekharan, Cheng Shang, Kenneth Shankland, Kotaro Shinohara, Baimei Shi, Xuekun Shi, A. Geoffrey Skillman, Hongxing Song, Nina Strasser, Jacco van de Streek, Isaac J. Sugden, Guangxu Sun, Krzysztof Szalewicz, Benjamin I. Tan, Lu Tan, Frank Tarczynski, Christopher R. Taylor, Alexandre Tkatchenko, Rithwik Tom, Mark E. Tuckerman, Yohei Utsumi, Leslie Vogt-Maranto, Jake Weatherston, Luke J. Wilkinson, Robert D. Willacy, Lukasz Wojtas, Grahame R. Woollam, Zhuocen Yang, Etsuo Yonemochi, Xin Yue, Qun Zeng, Yizu Zhang, Tian Zhou, Yunfei Zhou, Roman Zubatyuk and Jason C. Cole

Acta Crystallogr B Struct Sci Cryst Eng Mater, 2024, 80, 517
DOI: 10.1107/S2052520624007492

Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. Part III: partitioning into torsional groups

Isaac J. Sugden, David H. Bowskill, Benjamin I. Tan, Yizu Zhang, Claire S. Adjiman and Constantinos C. Pantelides

Acta Crystallogr B Struct Sci Cryst Eng Mater, 2025, 81, 114
DOI: 10.1107/S2052520624010072

Organic crystal structure prediction and its application to materials design

Qiang Zhu and Shinnosuke Hattori

Journal of Materials Research, 2023, 38, 19
DOI: 10.1557/s43578-022-00698-9

Improved Description of Intra- and Intermolecular Interactions through Dispersion-Corrected Second-Order Møller–Plesset Perturbation Theory

Gregory J. O. Beran, Chandler Greenwell, Cameron Cook and Jan Řezáč

Acc. Chem. Res., 2023, 56, 3525
DOI: 10.1021/acs.accounts.3c00578

Reducing overprediction of molecular crystal structures via threshold clustering

Patrick W. V. Butler and Graeme M. Day

Proc. Natl. Acad. Sci. U.S.A., 2023, 120
DOI: 10.1073/pnas.2300516120

The interplay of intra- and intermolecular errors in modeling conformational polymorphs

Gregory J. O. Beran, Sarah E. Wright, Chandler Greenwell and Aurora J. Cruz-Cabeza

The Journal of Chemical Physics, 2022, 156
DOI: 10.1063/5.0088027

Polymorphism Steered Thermochromism in a Sulfonamide

Asif A. Malik, Zeinab M. Saeed, Ishtiyaq Ahmad, Tamador Alkhidir, Praveen B. Managutti, Sharmarke Mohamed and Aijaz A. Dar

ACS Appl. Opt. Mater., 2024, 2, 1709
DOI: 10.1021/acsaom.4c00260

Large-Scale Parameter Estimation for Crystal Structure Prediction. Part 1: Dataset, Methodology, and Implementation

D. H. Bowskill, B. I. Tan, A. Keates, I. J. Sugden, C. S. Adjiman and C. C. Pantelides

J. Chem. Theory Comput., 2024, 20, 10288
DOI: 10.1021/acs.jctc.4c01091

Efficient Crystal Structure Prediction for Structurally Related Molecules with Accurate and Transferable Tailor-Made Force Fields

Alessandra Mattei, Richard S. Hong, Hanno Dietrich, Dzmitry Firaha, Julian Helfferich, Yifei Michelle Liu, Kiran Sasikumar, Nathan S. Abraham, Rajni Miglani Bhardwaj, Marcus A. Neumann and Ahmad Y. Sheikh

J. Chem. Theory Comput., 2022, 18, 5725
DOI: 10.1021/acs.jctc.2c00451

Polymorphic ROYalty: The 14th ROY Polymorph Discovered via High-Throughput Crystallization

Jake Weatherston, Michael R. Probert and Michael J. Hall

J. Am. Chem. Soc., 2025, 147, 11949
DOI: 10.1021/jacs.4c17826

Structured Ternary Fluids Promote Crystallization and Detection of 5-Methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile (ROY) Metastable Polymorphs

Yang Shu, Jennifer J. Maunder, Nicci L. Fröhlich, Madeleine Rolle-Binne and Sharon J. Cooper

Crystal Growth & Design, 2025, 25, 9692
DOI: 10.1021/acs.cgd.5c00838

Capturing the Progressive Conformational Evolutions of Sterically‐Congested Dihydrophenazines via Crystallization

Ziyu Chen, Xin Jin, Ruizi Shen, Wen Li, Lu Sun, Jianhua Su, Da‐Hui Qu, Zhiyun Zhang and He Tian

Angew Chem Int Ed, 2025, 64
DOI: 10.1002/anie.202424597

mcGFN-FF: an accurate force field for optimization and energetic screening of molecular crystals

Stefan Grimme and Thomas Rose

Zeitschrift für Naturforschung B, 2024, 79, 191
DOI: 10.1515/znb-2023-0088

Unveiling the Red and Brownish-Green Polymorphs of a Novel ROY Derivative: 2-(4-((3-Cyanothiophen-2-yl)amino)-3-nitrophenyl)Acetic Acid

Bernardo A. Nogueira, Susana M. M. Lopes, Ana Clara B. Rodrigues, M. Ermelinda S. Eusébio, Vânia André, Teresa Duarte, J. A. Paixão, Teresa M. V. D. Pinho e Melo and Rui Fausto

Crystal Growth & Design, 2024, 24, 947
DOI: 10.1021/acs.cgd.3c00941

Recent advances in the digital transformation of crystallization process development and operation: Synergy between model- and AI-driven strategies

Yiming Ma, Xuming Yuan, Ashish Yewale and Brahim Benyahia

Particuology, 2026, 110, 223
DOI: 10.1016/j.partic.2026.01.014

Assessing the Potential for Chiral Separation by Crystallization Using Crystal Energies

Kennedy A. Borchardt-Setter and Lian Yu

Crystal Growth & Design, 2023, 23, 3615
DOI: 10.1021/acs.cgd.3c00077

Lattice Energy Partitions in Crystals of Flexible Molecules and the 40% Limit

Amrita Chattopadhyay, Adam R. Hill, Sarah E. Wright, Gregory J. O. Beran and Aurora J. Cruz-Cabeza

J. Am. Chem. Soc., 2025, 147, 39192
DOI: 10.1021/jacs.5c09997

Understanding the Impact of Halogenation on the Crystalline Photomechanical Response Properties of 9-Anthracene Carboxylic Acid from First-Principles

Cody J. Perry and Gregory J. O. Beran

Crystal Growth & Design, 2023, 23, 8352
DOI: 10.1021/acs.cgd.3c00989

Rapid prediction of molecular crystal structures using simple topological and physical descriptors

Nikolaos Galanakis and Mark E. Tuckerman

Nat Commun, 2024, 15
DOI: 10.1038/s41467-024-53596-5

Introducing the Coupled-Cluster Theory to the Amorphous World of Liquids and Their Thermodynamic Simulations

Ctirad Červinka

J. Chem. Theory Comput., 2025, 21, 9868
DOI: 10.1021/acs.jctc.5c01214

Capturing the Progressive Conformational Evolutions of Sterically‐Congested Dihydrophenazines via Crystallization

Ziyu Chen, Xin Jin, Ruizi Shen, Wen Li, Lu Sun, Jianhua Su, Da‐Hui Qu, Zhiyun Zhang and He Tian

Angewandte Chemie, 2025, 137
DOI: 10.1002/ange.202424597

Crystal Structure Prediction for Aprotic Ionic Liquids – Searching for the Unknown

Petr Touš, Graeme M. Day and Ctirad Červinka

Crystal Growth & Design, 2026, 26, 1445
DOI: 10.1021/acs.cgd.5c01674

Jennie Martin, Michele Ceriotti and Graeme M. Day

Crystal Growth & Design, 2025, 25, 9461
DOI: 10.1021/acs.cgd.5c01220

Taming Tautomerism in Organic Crystal Structure Prediction

Cody J. Perry, Sebastian A. Ramos, Maria C. Phelps, Leonard J. Mueller and Gregory J. O. Beran

J. Am. Chem. Soc., 2025, 147, 26865
DOI: 10.1021/jacs.5c08442

ROY: Using the Method of Molecular Voronoi–Dirichlet Polyhedra to Examine the Fine Features of Conformational Polymorphism

Viktor N. Serezhkin, Lian Yu and Anton V. Savchenkov

Crystal Growth & Design, 2022, 22, 6717
DOI: 10.1021/acs.cgd.2c00884

Quantification and Visualization of the Effect of Pressure and Temperature on Atomic Interactions in Crystal Structures with the Method of Molecular Voronoi–Dirichlet Polyhedra on the Example of ROY Polymorphs

Viktor N. Serezhkin, Pavel A. Pirozhkov and Anton V. Savchenkov

Crystal Growth & Design, 2024, 24, 1941
DOI: 10.1021/acs.cgd.3c01170

Delocalization error: The greatest outstanding challenge in density‐functional theory

Kyle R. Bryenton, Adebayo A. Adeleke, Stephen G. Dale and Erin R. Johnson

WIREs Comput Mol Sci, 2023, 13
DOI: 10.1002/wcms.1631

Correcting π-delocalisation errors in conformational energies using density-corrected DFT, with application to crystal polymorphs

Bhaskar Rana, Gregory J. O. Beran and John M. Herbert

Molecular Physics, 2023, 121
DOI: 10.1080/00268976.2022.2138789

The ROY family's growing palette: Insights into recent compound additions and color range expansion - a short review

Bernardo A. Nogueira and Rui Fausto

Journal of Molecular Structure, 2024, 1318, 139220
DOI: 10.1016/j.molstruc.2024.139220

Features of the crystal-structural landscape of noncovalent interactions in predicted and experimentally studied forms of ROY

Viktor N. Serezhkin and Anton V. Savchenkov

Struct Chem, 2026
DOI: 10.1007/s11224-025-02717-x

ROY Crystallization on Poly(ethylene) Fibers, a Model for Bed Net Crystallography

Bryan Erriah, Alexander G. Shtukenberg, Reese Aronin, Derik McCarthy, Petr Brázda, Michael D. Ward and Bart Kahr

Chem. Mater., 2024, 36, 2432
DOI: 10.1021/acs.chemmater.3c03188

Genarris 3.0: Generating Close-Packed Molecular Crystal Structures with Rigid Press

Yi Yang, Rithwik Tom, Jose A. G. L. Wui, Jonathan E. Moussa and Noa Marom

J. Chem. Theory Comput., 2025, 21, 11318
DOI: 10.1021/acs.jctc.5c01080

Benchmarking Guanidinium Organosulfonate Hydrogen-Bonded Frameworks for Structure Determination of Encapsulated Guests

Anna Yusov, Alexandra M. Dillon, Mohammad T. Chaudhry, Justin A. Newman, Alfred Y. Lee and Michael D. Ward

ACS Materials Lett., 2024, 6, 1906
DOI: 10.1021/acsmaterialslett.4c00400

Assessment of the exchange-hole dipole moment dispersion correction for the energy ranking stage of the seventh crystal structure prediction blind test

R. Alex Mayo, Alastair J. A. Price, Alberto Otero-de-la-Roza and Erin R. Johnson

Acta Crystallogr B Struct Sci Cryst Eng Mater, 2024, 80, 595
DOI: 10.1107/S2052520624002774

Effect of Fluorination on the Polymorphism and Photomechanical Properties of Cinnamalmalononitrile Crystals

Thomas J. Gately, Cameron Cook, Raghad Almuzarie, Imadul Islam, Zachary Gardner, Robbie J. Iuliucci, Rabih O. Al-Kaysi, Gregory J. O. Beran and Christopher J. Bardeen

Crystal Growth & Design, 2022, 22, 7298
DOI: 10.1021/acs.cgd.2c00930

Pushing Technique Boundaries to Probe Conformational Polymorphism

Martin R. Ward, Christopher R. Taylor, Matthew T. Mulvee, Giulio I. Lampronti, Ana M. Belenguer, Jonathan W. Steed, Graeme M. Day and Iain D. H. Oswald

Crystal Growth & Design, 2023, 23, 7217
DOI: 10.1021/acs.cgd.3c00641

Predicting crystal form stability under real-world conditions

Dzmitry Firaha, Yifei Michelle Liu, Jacco van de Streek, Kiran Sasikumar, Hanno Dietrich, Julian Helfferich, Luc Aerts, Doris E. Braun, Anders Broo, Antonio G. DiPasquale, Alfred Y. Lee, Sarah Le Meur, Sten O. Nilsson Lill, Walter J. Lunsmann, Alessandra Mattei, Pierandrea Muglia, Okky Dwichandra Putra, Mohamed Raoui, Susan M. Reutzel-Edens, Sandrine Rome, Ahmad Y. Sheikh, Alexandre Tkatchenko, Grahame R. Woollam and Marcus A. Neumann

Nature, 2023, 623, 324
DOI: 10.1038/s41586-023-06587-3

Benchmark accuracy of predicted NMR observables for quadrupolar 14N and 17O nuclei in molecular crystals

Joshua D. Hartman, Lilian E. Spock and James K. Harper

Magnetic Reson in Chemistry, 2023, 61, 253
DOI: 10.1002/mrc.5328

Examining the Non-Covalent Interactions for Two Polymorphs of a 2,1,3-benzoxadiazole Derivative

Katherine Standish, Matthias Zeller, Antonio J. Barbosa and Patrick C. Hillesheim

Crystals, 2022, 12, 1143
DOI: 10.3390/cryst12081143

Insight into the Structure and Property Diversity of Four Nicorandil Oxalate Salt Polymorphs Based on Experiments and Quantum Chemistry Study

Qinglin Wang, Chunyang Guo, Ming-Hui Qi, Bin Zhu, Guo-Bin Ren and Minghuang Hong

Crystal Growth & Design, 2024, 24, 977
DOI: 10.1021/acs.cgd.3c00948

A robust crystal structure prediction method to support small molecule drug development with large scale validation and blind study

Dong Zhou, Imanuel Bier, Biswajit Santra, Leif D. Jacobson, Chuanjie Wu, Adiran Garaizar Suarez, Barbara Ramirez Almaguer, Haoyu Yu, Robert Abel, Richard A. Friesner and Lingle Wang

Nat Commun, 2025, 16
DOI: 10.1038/s41467-025-57479-1

A Conceptual Framework for the Crystallizability of Organic Compounds

Jacco van de Streek, Hanno Dietrich, Dzmitry Firaha, Martin Ludwig, Alexander Ovchinnikov, Kiran Sasikumar, Antonio G. DiPasquale, Luca Iuzzolino, Andrew W. Kelly, Pierre Lafarguette, Alfred Y. Lee, Benoît Robert, Grahame R. Woollam and Marcus A. Neumann

J. Am. Chem. Soc., 2025, 147, 46886
DOI: 10.1021/jacs.5c08933

Metalating 5-Methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile (ROY): Understanding the Denticity and Speciation of Complexes of the ROY Anion

Amit Kumar, Pragati Pandey, Michael R. Gau, Patrick J. Carroll and Eric J. Schelter

Inorg. Chem., 2022, 61, 20785
DOI: 10.1021/acs.inorgchem.2c02629

Synthon and conformational variations in the polymorphs and hemihydrate of Febuxostat

Nagaraju Ilaveni, Mounika Dama, Y. Bhargav Kumar and Jagadeesh Babu Nanubolu

Journal of Molecular Structure, 2025, 1319, 139521
DOI: 10.1016/j.molstruc.2024.139521

Two polymorphs of fluoren-9-ylidene malononitrile

Banu Kubendiran, Goutam Pramanik and Goutam Kumar Kole

Journal of Molecular Structure, 2023, 1294, 136397
DOI: 10.1016/j.molstruc.2023.136397

Organic Crystal Packing Is Key to Determining the Photomechanical Response

Cameron J. Cook, Cody J. Perry and Gregory J. O. Beran

J. Phys. Chem. Lett., 2023, 14, 6823
DOI: 10.1021/acs.jpclett.3c01676

Predicting the Color Polymorphism of ROY from a Time-Dependent Optimally Tuned Screened Range-Separated Hybrid Functional

Michal Hartstein, Guy Ohad and Leeor Kronik

J. Chem. Theory Comput., 2024, 20, 5510
DOI: 10.1021/acs.jctc.4c00433

Polymorph Identification for Flexible Molecules: Linear Regression Analysis of Experimental and Calculated Solution- and Solid-State NMR Data

Mohammed Rahman, Hugh R. W. Dannatt, Charles D. Blundell, Leslie P. Hughes, Helen Blade, Jake Carson, Ben P. Tatman, Steven T. Johnston and Steven P. Brown

J. Phys. Chem. A, 2024, 128, 1793
DOI: 10.1021/acs.jpca.3c07732

First-Principles Models of Polymorphism of Pharmaceuticals: Maximizing the Accuracy-to-Cost Ratio

Jan Ludík, Veronika Kostková, Štefan Kocian, Petr Touš, Vojtěch Štejfa and Ctirad Červinka

J. Chem. Theory Comput., 2024, 20, 2858
DOI: 10.1021/acs.jctc.4c00099

Application of the FFLUX Force Field to Molecular Crystals: A Study of Formamide

Matthew L. Brown, Jonathan M. Skelton and Paul L. A. Popelier

J. Chem. Theory Comput., 2023, 19, 7946
DOI: 10.1021/acs.jctc.3c00578

Enantiopurity by Directed Evolution of Crystal Stabilities and Nonequilibrium Crystallization

Clément Pinetre, Sjoerd W. van Dongen, Clément Brandel, Anne-Sophie Léonard, Maxime D. Charpentier, Valérie Dupray, Kasper Oosterling, Bernard Kaptein, Michel Leeman, Richard M. Kellogg, Joop H. ter Horst and Willem L. Noorduin

J. Am. Chem. Soc., 2025, 147, 8864
DOI: 10.1021/jacs.5c00569

Unraveling structure-property relationships in pseudopolymorphic 3,3′-(4-amino-1,2,4-triazol-3,5-diyl)diphenol: Insights from advanced crystallographic analysis (Hirshfeld surfaces, Energy frameworks), thermal behavior, and luminescent properties

Jia-Yi Shi, Meng-Qi Lu, Ming-Yu Dong, Xin Xiong, Juan Yang, Xue-Fei Song, Gui-Mei Tang and Yong-Tao Wang

Results in Chemistry, 2026, 20, 103024
DOI: 10.1016/j.rechem.2025.103024

Contrasting conformational behaviors of molecules XXXI and XXXII in the seventh blind test of crystal structure prediction

Gregory J. O. Beran, Cameron J. Cook and Pablo A. Unzueta

Acta Crystallogr B Struct Sci Cryst Eng Mater, 2024, 80, 606
DOI: 10.1107/S2052520624005043

Enhancing polymorphic purity by inducing specific pre-assembled dimer and reducing template particle size

Ke Zhang, Huina Liu, Yan Miao, Zezhi Lin, Liqin Hu, Yingran Duan, Yuan Gao, Jianjun Zhang, Yuanfeng Wei and Shuai Qian

Chemical Engineering Journal, 2025, 525, 170540
DOI: 10.1016/j.cej.2025.170540

Efficient Molecular Crystal Structure Prediction and Stability Assessment with AIMNet2 Neural Network Potentials

Kamal Singh Nayal, Dana O’Connor, Roman Zubatyuk, Dylan M. Anstine, Yi Yang, Rithwik Tom, Wenda Deng, Kehan Tang, Noa Marom and Olexandr Isayev

Crystal Growth & Design, 2025, 25, 9092
DOI: 10.1021/acs.cgd.5c01001

Solvent Polarity Influenced Polymorph Selection of Polar Aromatic Molecules

Daniel Bischof, Matthias W. Tripp, Sergei I. Ivlev, Ulrich Koert and Gregor Witte

Crystal Growth & Design, 2022, 22, 6857
DOI: 10.1021/acs.cgd.2c01069

Computational high‐pressure chemistry: Ab initio simulations of atoms, molecules, and extended materials in the gigapascal regime

Felix Zeller, Chieh‐Min Hsieh, Wilke Dononelli and Tim Neudecker

WIREs Comput Mol Sci, 2024, 14
DOI: 10.1002/wcms.1708

Supramolecular Mille-Feuille: Adaptive Guest Inclusion in a New Aliphatic Guanidinium Monosulfonate Hydrogen-Bonded Framework

Alexandra M. Dillon, Anna Yusov, Mohammad T. Chaudhry, Justin A. Newman, Krystyna M. Demkiw, K. A. Woerpel, Alfred Y. Lee and Michael D. Ward

Crystal Growth & Design, 2024, 24, 3483
DOI: 10.1021/acs.cgd.4c00215

A benchmark study of force fields implemented in CSD software

Lily M. Hunnisett, Pietro Sacchi and Andrew G. P. Maloney

Struct Chem, 2026
DOI: 10.1007/s11224-025-02715-z

Benchmarking two-body contributions to crystal lattice energies and a range-dependent assessment of approximate methods

Caroline T. Sargent, Derek P. Metcalf, Zachary L. Glick, Carlos H. Borca and C. David Sherrill

The Journal of Chemical Physics, 2023, 158
DOI: 10.1063/5.0141872

Polymorphism in 5-methylsalicylic acid: Insights into relative thermal behavior, luminescent properties, crystal structure, and Hirshfeld surface analysis

Ming-Yu Dong, Xin Xiong, Hai-Yu Ji, Ye Shi, Meng-Qi Lu, Meng-Yu Ya, Gui-Mei Tang and Yong-Tao Wang

Journal of Molecular Structure, 2025, 1319, 139397
DOI: 10.1016/j.molstruc.2024.139397

Hydrates of N-(Anthracen-9-ylmethyl)-3-(1H-imidazolium-1-yl)propan-1-ammonium Zinc(II) or Cobalt(II) 2,6-pyridinedicarboxylate: Inter-conversions, assembling and utilities

Abhay Pratap Singh and Jubaraj B. Baruah

Inorganic Chemistry Communications, 2024, 168, 112883
DOI: 10.1016/j.inoche.2024.112883

Crystallographic and Computational Analysis of the Solid-Form Landscape of Three Structurally Related Imidazolidine-2,4-dione Active Pharmaceutical Ingredients: Nitrofurantoin, Furazidin, and Dantrolene

Aija Trimdale-Deksne, Artis Kons, Lia̅na Orola, Anatoly Mishnev, Dmitrijs Stepanovs, Liliana Mazur, Magdalena Skiba, Marta K. Dudek, Nicolas Fantozzi, David Virieux, Evelina Colacino and Agris Be̅rziņš

Crystal Growth & Design, 2023, 23, 930
DOI: 10.1021/acs.cgd.2c01142

Polymorphs with Remarkably Distinct Physical and/or Chemical Properties

Binoy K. Saha, Naba K. Nath and Ranjit Thakuria

The Chemical Record, 2023, 23
DOI: 10.1002/tcr.202200173

What Has Carbamazepine Taught Crystal Engineers?

Amy V. Hall, Aurora J. Cruz-Cabeza and Jonathan W. Steed

Crystal Growth & Design, 2024, 24, 7342
DOI: 10.1021/acs.cgd.4c00555

Chitosan hydrogel for controlled crystallization of loaded drug: Role of interplay of assembly processes

Shiyuan Liu, Yuehua Deng, Weiqi Liu, Zhiqiang Li, Libo Li, Rui Zhang and Yanbin Jiang

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2022, 644, 128824
DOI: 10.1016/j.colsurfa.2022.128824

Influence of Volume on the Nucleation of Polymorphic Molecules Through an Induction Time Approach – Part II

Ayse Eren, Jad Abou Ali, Wenchuan Ma, Marcellus Guedes Fernandes de Moraes, Dulashani Ruwanthika Ranasinghe Weerakkodige and Allan S. Myerson

Crystal Growth & Design, 2024, 24, 2452
DOI: 10.1021/acs.cgd.3c01396

Improving the accuracy of GIPAW chemical shielding calculations with cluster and fragment corrections

Joshua D. Hartman and James K. Harper

Solid State Nuclear Magnetic Resonance, 2022, 122, 101832
DOI: 10.1016/j.ssnmr.2022.101832

Recent developments in organic molecular crystal structure prediction methods and applications: traditional techniques and machine learning

Chengxi Zhao and Linjiang Chen

Sci. Sin.-Chim, 2025, 55, 1769
DOI: 10.1360/SSC-2025-0096

Investigation of Polymorphism in 2-Amino-4,5-dimethylthiophene-3-carbonitrile

Fathima Nida P S R, Anila M. Menon, Ipsha Shruti, Prasenjit Maity, Sara Nidal, Katharigatta N. Venugopala, Deepak Chopra and Pran Kishore Deb

Crystal Growth & Design, 2026, 26, 1477
DOI: 10.1021/acs.cgd.5c00948