Results 51 to 60 of about 14,800 (170)

Accelerating Discovery of Organic Molecular Crystals via Materials Informatics and Autonomous Experiments

Advanced Intelligent Discovery, EarlyView.
Materials informatics and autonomous experimentation are transforming the discovery of organic molecular crystals. This review presents an integrated molecule–crystal–function–optimization workflow combining machine learning, crystal structure prediction, and Bayesian optimization with robotic platforms.
Takuya Taniguchi, Kazuki Ishizaki, Ryo Fukasawa   +2 more
wiley   +1 more source

Impact of cocrystal solution-state stability on cocrystal dissociation and polymorphic drug recrystallization during dissolution

, 2021
The present study aimed to investigate how cocrystal solution-state stability may affect the polymorphic drug formation and transition during dissolution.
Lakerveld, R, Tong, HHY, Wong, KC, Chow, SF, Chen, R, Lo, PS, XUAN, B, Chen, YCS, Tong, Henry Hoi Yee, Lakerveld, Richard, Chen, Yu Chee Sonia, Chow, Shing Fung, Xuan, Bianfei, Wong, Kong Ching, Chen, Ruipeng, Lo, Po Sang   +15 more
core   +1 more source

Helical Single Crystals of Porous Hydrogen‐Bonded Organic Frameworks as a Candidate for Morphologically Functional Organic Materials

Angewandte Chemie, Volume 138, Issue 44, 26 October 2026.
Helical‐shaped crystals of a hydrogen‐bonded organic framework (HOF) with permanent porosity have been developed. The helical HOF shows expansion and contraction, respectively, upon desorption and adsorption of solvents. Moreover, doping of additive molecules can modulate the photophysical properties and morphology of the helical HOF, showing the ...
Yuzuki Murata, Taito Hashimoto, Ryusei Oketani, Miki Naruoka, Yuuya Nagata, Ryosuke Tamura, Masayuki Morimoto, Mio Yamashita, Daisuke Sakamaki, Norimitsu Tohnai, Hitoshi Asakawa, Ichiro Hisaki   +11 more
wiley   +2 more sources

Preparation of Theophylline-Benzoic Acid Cocrystal and On-Line Monitoring of Cocrystallization Process in Solution by Raman Spectroscopy

Crystals, 2019
Pure theophylline-benzoic acid cocrystal was prepared via slurry and cooling crystallization in solution to overcome the disadvantages of existing preparation methods.
Yaohui Huang, Ling Zhou, Wenchao Yang, Yang Li, Yongfan Yang, Zaixiang Zhang, Chang Wang, Xia Zhang, Qiuxiang Yin   +8 more
doaj   +1 more source

Optimized solubility and bioavailability of genistein based on cocrystal engineering

Natural Products and Bioprospecting, 2023
With various potential health-promoting bioactivities, genistein has great prospects in treatment of a series of complex diseases and metabolic syndromes such as cancer, diabetes, cardiovascular diseases, menopausal symptoms and so on.
Zhipeng Wang, Qi Li, Qi An, Lixiang Gong, Shiying Yang, Baoxi Zhang, Bin Su, Dezhi Yang, Li Zhang, Yang Lu, Guanhua Du   +10 more
doaj   +1 more source

Decreasing the hygroscopicity of ammonium dinitramide (ADN) through cocrystallization

Energetic Materials Frontiers, 2022
To decrease the hygroscopicity of ADN—a energetic oxidizer, this study developed a new cocrystal composed of ADN and 18C6 (18-crown-6) at a 1:1 ​M ratio through cocrystallization using the solvent evaporation method.
Shen Qiao, Hong-zhen Li, Zong-wei Yang
doaj   +1 more source

Crystal Structure Prediction of Inorganic Materials: A Benchmark and Modern Evaluation

Advanced Intelligent Discovery, EarlyView.
Predicting a crystal’s structure from composition alone is a long‐standing challenge in materials discovery. The CSP180 benchmark of 180 inorganic crystals evaluates thirteen crystal structure prediction algorithms requiring no density functional theory (DFT) against DFT‐based baselines across twelve metrics.
Lai Wei, Sadman Sadeed Omee, Rongzhi Dong, Nihang Fu, Yuqi Song, Edirisuriya M. Dilanga Siriwardane, Meiling Xu, Ming Hu, Chris Wolverton, Jianjun Hu   +9 more
wiley   +1 more source

Thinking Outside the Binding Site: A Self‐Encapsulating Kinase Inhibitor Remodels Its Pocket to Achieve Selectivity

Angewandte Chemie International Edition, EarlyView.
To make exceptionally effective drugs, thinking “outside the binding site” is required. This work reveals that counterintuitive targeting of a kinase‐conserved region can lead to highly selective binding. Inhibitor discovery coupled to x‐ray crystallography shows that a network of noncanonical interactions and long‐range effects of distant unique amino
Nico J. Seidler, Monica R. MacDonald, Athina A. Moschopoulou, Sahba Cunningham, Tess M. Weber, Nader N. Nasief, Lorenz Mayer, Frederik W. Hacker, Ekaterina Hermann, Mareike B. Möllers, Yuliia Skliarenko, Tahereh Damghani, Abid N. Manzar, Kaly S. Lin, Ramona Rudalska, Marcia I. Goettert, Lars Zender, Daniel Dauch, Michael Forster, Stefan A. Laufer, David E. Heppner   +20 more
wiley   +1 more source

Cocrystal Trimorphism as a Consequence of Orthogonality of Halogen- and Hydrogen-Bonding [PDF]

, 2019
True trimorphic cocrystals, i.e. multi-component molecular crystals of identical composition that exhibit three polymorphic structures, are exceedingly rare and so far no halogen-bonded cocrystal system was reported to exhibit trimorphism.
Dominik, Cincic, Filip, Topic, Katarina, Lisac, Mihails, Arhangelskis, Kari, Rissanen, Tomislav, Friscic   +5 more
core   +2 more sources

Gas–Solid Interface‐Assisted Growth of Organic Semiconductor Single Crystals: Dimensions, Structures, Mechanisms, and Applications

ENERGY &ENVIRONMENTAL MATERIALS, EarlyView.
Gas–solid interface‐assisted growth strategies have unlocked precise control over crystal structure, morphology, dimension, and molecular packing. The obtained organic semiconductor single crystals represent the ideal candidates for high‐performance organic optoelectronic devices.
Tingyi Yan, Qing Tian, Jinwen Wang, Ke Jiang, Yage Han, Yuanzhuang Ren, Lingyun Li, Xiujuan Zhang, Jiansheng Jie   +8 more
wiley   +1 more source