Wojdyla, Zuzanna Srnec, Martin
Published in
Chemical science
[This corrects the article DOI: 10.1039/D4SC01507J.]. This journal is © The Royal Society of Chemistry.
Shen, Honglei Wang, Pu Xu, Jiawei Fu, Ziwei Kang, Xi Pei, Yong Zhu, Manzhou
Published in
Chemical science
Controlling symmetrical or asymmetrical growth has allowed a series of novel nanomaterials with prominent physicochemical properties to be produced. However, precise and continuous size growth based on a preserved template has long been a challenging pursuit, yet little has been achieved in terms of manipulation at the atomic level. Here, a correla...
Sangiogo Gil, Eduarda Oppel, Markus Kottmann, Jakob S González, Leticia
Published in
Chemical science
Recent developments in quantum computing are highly promising, particularly in the realm of quantum chemistry. Due to the noisy nature of currently available quantum hardware, hybrid quantum-classical algorithms have emerged as a reliable option for near-term simulations. Mixed quantum-classical dynamics methods effectively capture nonadiabatic eff...
Zhou, Zheng Petrukhina, Marina A
Published in
Chemical science
Helicenes of increasing dimensions and complexity have recently burst into the scene due to their unique structures coupled with interesting chiral, optical, and conducting properties. The helicene-related research has quickly progressed from fundamental curiosity to a diverse range of applications in organic catalysis, optoelectronic devices, chir...
Djalali, Surusch Jing, Yun Ogawa, Yu Delbianco, Martina
Published in
Chemical science
Self-assembly is a powerful strategy for creating complex architectures and elucidating the aggregation behaviors of biopolymers. Herein, we investigate the hierarchical assembly of chitin using a bottom-up approach based on synthetic oligosaccharides. We discovered that chitin oligosaccharides self-assemble into platelets, which then form higher-o...
Zhao, Chengxi Liu, Honglai Qu, Da-Hui Cooper, Andrew I Chen, Linjiang
Published in
Chemical science
The packing of organic molecular crystals is often dominated by weak non-covalent interactions, making their in situ rearrangement under external stimuli challenging to understand. We investigate a pressure-induced single-crystal-to-single-crystal (SCSC) transformation between two polymorphs of 2,4,5-triiodo-1H-imidazole using machine learning pote...
Yan, Zeyin Liao, Yunteng Sam Li, Xin Chung, Lung Wa
Published in
Chemical science
Distortion can play crucial roles in influencing structures and properties, as well as enhancing reactivity or selectivity in many chemical and biological systems. The distortion/interaction or activation-strain model is a popular and powerful method for deciphering the origins of activation energies, in which distortion and interaction energies di...
Johnson, Edwin C Gregory, Kasimir P Robertson, Hayden Gresham, Isaac J Nelson, Andrew R J Craig, Vincent S J Prescott, Stuart W Page, Alister J Webber, Grant B Wanless, Erica J
...
Published in
Chemical science
The inductive effect is a central concept in chemistry and is often exemplified by the pK a values of acetic acid derivatives. The reduction in pK a is canonically attributed to the reduction in the electron density of the carboxylate group through the inductive effect. However, wave functional theory calculations presented herein reveal that the c...
Tang, Jianqin Hu, Chenyang Crumpton, Agamemnon E Griffin, Liam P Goicoechea, Jose M Aldridge, Simon
Published in
Chemical science
The reaction chemistry of an unprecedented 'inorganic cumulene' - featuring a five-atom BNBNB chain - towards C[double bond, length as m-dash]O (and related) multiple bonds is disclosed. In marked contrast to related all-carbon systems, the intrinsic polarity of the BNBNB chain (featuring electron-rich nitrogen and electron-deficient boron centres)...
Nakamura, Takashi Takayanagi, Hayato Nakahata, Masaki Okubayashi, Takumi Baba, Hitomi Ishii, Yoshiki Watanabe, Go Tanabe, Daisuke Nabeshima, Tatsuya
Published in
Chemical science
Anion recognition in water by synthetic host molecules is a popular and challenging topic. It has been considered difficult because the water molecules compete for the recognition units. In this study, we have successfully created a novel macrocycle that achieves precise recognition through multipoint hydrogen bonding in harmony with water molecule...