Article
Engineering, Chemical
Jacek Jenczyk
Summary: This study analyzed and discussed two special tetrahedra packing clusters, diamond and double-diamond, which exhibit efficient space tiling strategies and remarkable packing densities. The structures demonstrate long range order with specific, repetitive structural motifs.
Article
Chemistry, Multidisciplinary
Taesuk Jun, Hyunjun Park, Seungbae Jeon, Hyungju Ahn, Woo-Dong Jang, Byeongdu Lee, Du Yeol Ryu
Summary: This study explores the diversity of mesocrystal structures by designing specific structures of dendrimers. The study finds that different mesocrystal structures can be obtained by modulating the cohesive interactions at the core apex. Furthermore, the study also reveals that the temperature dependence of particle sizes is related to the core interactions and composition.
Article
Computer Science, Software Engineering
Qiaodong Cui, Victor Rong, Desai Chen, Wojciech Matusik
Summary: Packing 3D objects into a known container is a challenging NP-hard problem that requires efficient algorithms and interlocking-free solutions. In this work, a novel packing algorithm is proposed based on a discrete voxel representation and Fast Fourier Transform (FFT). The algorithm demonstrates state-of-the-art performance in density and speed compared to existing methods, and it also addresses the interlocking detection and correction problem.
ACM TRANSACTIONS ON GRAPHICS
(2023)
Article
Chemistry, Inorganic & Nuclear
Maxime A. Bonnin, Lkhamsuren Bayarjargal, Victor Milman, Bjoern Winkler, Claus Feldmann
Summary: [SeCl3][GaCl4] (1) and [TeCl3][GaCl4] (2) are synthesized via a Lewis-acid-base reaction between SeCl4 or TeCl4 and GaCl3 at 50°C (1) and 140°C (2), yielding quantitative yields. These ionic compounds consist of pseudo-tetrahedral [SeCl3](+)/[TeCl3](+) cations with stereochemically active electron lone pairs at Se(iv)/Te(iv) and tetrahedral [GaCl4](-) anions. Both compounds crystallize in the polar chiral space group P1 with unidirectional alignment of all tetrahedral building units. They are the first examples of a larger group of nonlinear optical compounds [MX3](+)[M'X-4](-) (M, M': metal or main-group element, X: halogen). Material characterization involves X-ray structure analysis, thermogravimetry, optical spectroscopy, infrared, and Raman spectroscopy. Second harmonic generation (SHG) is observed with intensities about 3-times stronger than potassium dihydrogen phosphate (KDP) in the visible spectral regime with narrow-band-gap materials (2.8, 3.2 eV). Density functional theory calculations are used to interpret the Raman spectra, visualize the stereochemically active lone electron pair, and compute the SHG tensor.
INORGANIC CHEMISTRY FRONTIERS
(2023)
Article
Chemistry, Multidisciplinary
Sunil K. Rai, Anilkumar Gunnam, Gregory J. O. Beran, James A. Kaduk, Ashwini K. Nangia
Summary: Crystal form screening of the anticancer drug dabrafenib (DBF) was conducted, leading to the discovery of three crystal forms and eight solvates. The stability of the polymorphs was calculated, with form II being the most stable. The study also analyzed the water content of an isomorphous peroxosolvate and found it to be a mixed hydrate/peroxosolvate. The findings suggest further research opportunities in the solid-form landscape of DBF.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Biochemistry & Molecular Biology
Midori Usami, Koki Ando, Asuka Shibuya, Ryoko Takasawa, Hideshi Yokoyama
Summary: Human glyoxalase I (hGLO I) is an enzyme that detoxifies methylglyoxal (MG) and is a promising target for anticancer drug development. The crystal structures of hGLO I and its complex with the GLO I inhibitor TLSC702 were determined, providing a structural basis for the development of improved anticancer drugs.
Article
Chemistry, Physical
Tianyu Liu, Tianyu Liu, Fengyi Gao, Sharon C. Glotzer, Michael J. Solomon
Summary: Introducing discoidal shape anisotropy into colloidal particles can alter structural color reflection, with the shape and size of discoids affecting the orderliness of assembled structures and color effects.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Chemistry, Multidisciplinary
Wenlong Xie, Fuming Li, Jianbang Chen, Zhihuang Yang, Guangmao Li, Shilie Pan
Summary: Performance enhancement through structural modification has always been a goal in the field of materials science. Providing direct evidence to prove the effectiveness of a strategy is challenging but necessary. This study proposes a tetrahedra-decoration strategy to significantly improve birefringent performance by decorating the tetrahedra with a single linear [S-2] unit. The strategy is verified through comprehensive characterization of two thiogermanates, K2BaGeS4 and K2BaGeS5, which have the same crystal structure, unit cells, and unit arrangements. Theoretical characterization confirms that the [GeS5] group has much larger polarization anisotropy than [GeS4], further demonstrating that the linear [S-2] unit leads to the sharp increase in birefringence of K2BaGeS5 (0.19 vs 0.03 of K2BaGeS4). This work provides a new approach to improving birefringent performance.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Physical
Naoki Hamao, Yuki Yamaguchi, Koichi Hamamoto
Summary: A dense garnet-type Li-ion conductor was successfully fabricated at low temperature, showing controlled thickness and high Li-ion conductivity. Additionally, a thin free-standing Li6.5La3Zr1.5Ta0.5O12 sheet was also produced using this method.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Inorganic & Nuclear
Daniel S. Wimmer, Markus Seibald, Dominik Baumann, Klaus Wurst, Hubert Huppertz
Summary: The new compound Ba4Al7Li28.08O26.92N1.08 consists of AlO4/AlO3N tetrahedra, Ba2+ cations with 10-fold coordination, and a highly condensed LiO4 tetrahedra framework. The crystal structure of Ba4Al7Li28.08O26.92N1.08 was determined by single-crystal X-ray diffraction. Ba4Al7Li28.08O26.92N1.08 belongs to the monoclinic space group P21/m (no. 11) with specific lattice parameters. Furthermore, Ba4Al7Li28.08O26.92N1.08 doped with Eu2+ activator ion exhibits a broad band emission with multiple adjusted emission bands.
INORGANIC CHEMISTRY
(2023)
Review
Chemistry, Multidisciplinary
Junben Huang, Shan Shu, Ge-Mei Cai
Summary: Explored the role of heteroleptic tetrahedra in optical performance and identified potential optical functional materials through computational analysis.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Chemistry, Organic
Hiroyuki Watanabe, Kazuo Tanaka, Yoshiki Chujo
Summary: In this study, we synthesized two hexaazaphenalene derivatives and compared their electronic and optical properties with a pentaazaphenalene derivative. The results showed that aza-substitution had position-dependent effects on the electronic states and induced changes in the optical properties. Additionally, the nitrogen atoms' effect on the dipole moments led to different favored packings in the crystalline state.
ASIAN JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Mechanics
Alessandro Monti, Marco Edoardo Rosti
Summary: We study the rheological behavior of a dense bidispersed suspension by changing the relative size of the two dispersed phases. Our main finding is that increasing the dispersion ratio can enhance the flowability and reduce the relative viscosity of the suspension. This can be explained by the increased packing efficiency caused by the presence of larger particles, leading to a decrease in the contribution of contacts to the overall viscosity in the shear-thickening regime.
Article
Chemistry, Multidisciplinary
Shiang Li, Ziqi Wang, Yuhao Li, Chun-Jen Su, Yuang Fu, Yi Wang, Xinhui Lu
Summary: This study investigates the packing behavior of perovskite quantum dot films and its impact on device performance. It proposes a strategy to enhance packing density and improve power conversion efficiency. The study provides a fundamental understanding of the packing mechanism of perovskite quantum dots and highlights the importance of packing density for PQD-based solar cells.
Article
Chemistry, Multidisciplinary
Rongzheng Zhang, Yuangang Xu, Feng Yang, Pengcheng Wang, Qiuhan Lin, Hui Huang, Ming Lu
Summary: Two kinds of heat-resistant explosives, 1c and 2c, were synthesized and characterized. The results showed that these compounds exhibited excellent thermal stabilities and high detonation performance. Additionally, they were found to be insensitive. Therefore, they have the potential to be used as heat-resistant energetic materials.
Article
Computer Science, Theory & Methods
Yoav Kallus
DISCRETE & COMPUTATIONAL GEOMETRY
(2015)
Article
Mathematics
Yoav Kallus
GEOMETRY & TOPOLOGY
(2015)
Article
Mathematics
Yoav Kallus
GEOMETRY & TOPOLOGY
(2015)
Article
Computer Science, Theory & Methods
Yoav Kallus, Woeden Kusner
DISCRETE & COMPUTATIONAL GEOMETRY
(2016)
Article
Chemistry, Physical
Yoav Kallus
Article
Multidisciplinary Sciences
Yoav Kallus, John H. Miller, Eric Libby
NATURE COMMUNICATIONS
(2017)
Article
Multidisciplinary Sciences
Jean E. Taylor, Erin G. Teich, Pablo F. Damasceno, Yoav Kallus, Marjorie Senechal
Article
Mathematics
Yoav Kallus
ADVANCES IN MATHEMATICS
(2014)
Article
Mathematics
Yoav Kallus
GEOMETRIAE DEDICATA
(2014)
Article
Physics, Fluids & Plasmas
Yoav Kallus, Salvatore Torquato
Article
Mathematics
Yoav Kallus, Dan Romik
ADVANCES IN MATHEMATICS
(2018)
Article
Computer Science, Theory & Methods
Alexei Andreanov, Yoav Kallus
DISCRETE & COMPUTATIONAL GEOMETRY
(2020)
Article
Multidisciplinary Sciences
Andrew Berdahl, Christa Brelsford, Caterina De Bacco, Marion Dumas, Vanessa Ferdinand, Joshua A. Grochow, Laurent Hebert-Dufresne, Yoav Kallus, Christopher P. Kempes, Artemy Kolchinsky, Daniel B. Larremore, Eric Libby, Eleanor A. Power, Caitlin A. Stern, Brendan D. Tracey
SCIENTIFIC REPORTS
(2019)
Review
Physics, Fluids & Plasmas
Yoav Kallus, Miranda Holmes-Cerfon
Article
Physics, Fluids & Plasmas
Yoav Kallus
