Results 161 to 170 of about 2,064,816 (279)

Experimentally constrained wave function method [PDF]

arXiv
In this work, we extend the x-ray constrained wavefunction fitting approach, a key method in quantum crystallography for charge density reconstruction, to incorporate experimental observables beyond x-ray diffraction. Unlike traditional quantum crystallography methods, which are typically limited to molecules in their ground states, our approach ...
arxiv  

The complexity of bit retrieval [PDF]

arXiv, 2016
Bit retrieval is the problem of reconstructing a binary sequence from its periodic autocorrelation, with applications in cryptography and x-ray crystallography. After defining the problem, with and without noise, we describe and compare various algorithms for solving it.
arxiv  

Sub-atomic resolution X-ray crystallography and neutron crystallography: promise, challenges and potential

IUCrJ, 2015
Neutron crystallography and sub-atomic X-ray crystallography complement each other in defining hydrogen positions in macromolecules. Significant advances have been made but much effort is still required if neutron crystallography is to become a ...
M. Blakeley, S. Hasnain, S. Antonyuk
semanticscholar   +1 more source

Direct Visualization and Quantitative Insights into the Formation and Phase Evolution of Cu Nanoparticles via In Situ Liquid Phase 4D‐STEM

Advanced Science, EarlyView.
By integrating in situ liquid phase transmission electron microscopy (LP‐TEM) with 4D scanning transmission electron microscopy (4D‐STEM), this work not only reveals the morphology and phase evolution of Cu nanoparticles during electrodeposition and electrooxidation processes but also demonstrates the possibility of mapping the grain size and phase ...
Ningyan Cheng, Hongyu Sun, Yevheniy Pivak, Christian H. Liebscher   +3 more
wiley   +1 more source

Crystal structure and Hirshfeld surface analysis of (2E,2′E)-3,3′-(1,4-phenylene)bis[1-(2,4-difluorophenyl)prop-2-en-1-one]

Acta Crystallographica Section E: Crystallographic Communications, 2017
The asymmetric unit of the title compound, C24H14F4O2, comprises of one and a half molecules; the half-molecule is completed by crystallographic inversion symmetry. In the crystal, molecules are linked into a three-dimensional network by C—H...F and C—H..
Huey Chong Kwong, Aijia Sim, C. S. Chidan Kumar, Li Yee Then, Yip-Foo Win, Ching Kheng Quah, S. Naveen, Ismail Warad   +7 more
doaj   +1 more source

Palladium‐Catalyzed Dual Csp2─Csp3 Bond Formation: A Versatile Platform for the Synthesis of Benzo‐Fused Heterocycles

Advanced Science, EarlyView.
Pd(II)/Cu(I) co‐catalyzed dual Csp2─Csp3 bonds construction from unactivated alkenes and arylsulfonyl chlorides to access benzo‐fused heterocycles with high efficiency and chemoselectivity. Abstract Transition‐metal‐catalyzed transformations offer a powerful approach to rapidly synthesize complex benzo‐fused heterocycles, crucial for drug and material ...
Jiahui Huang, Yuantao You, Yijian Ma, Xingying He, Yixiao Li, Arunachalam Kesavan, Chengzhi Jin, Chengshuo Shen, Min Zhang, Kedong Yuan   +9 more
wiley   +1 more source

Pushing the Frontiers: Artificial Intelligence (AI)‐Guided Programmable Concepts in Binary Self‐Assembly of Colloidal Nanoparticles

Advanced Science, EarlyView.
Colloidal nanoparticles self‐assembly advances towards intelligent, customized assembly through precise control of binary co‐assemblies. This review explores the evolution from monolithic to binary assemblies, highlighting how the AI‐guided programmable assembly approach has the potential to shift from passive assembly to active intelligent design.
Cancan Li, Lindong Ma, Zhenjie Xue, Xiao Li, Shan Zhu, Tie Wang   +5 more
wiley   +1 more source

Novel (Heteromolecular) π-Complexes of Aromatic Cation Radicals. Isolation and Structural Characterization [PDF]

, 2000
Extensive (electron) delocalization in the novel heteromolecular π-complex of the hindered naphthalene cation radical (OMN+•) with naphthalene (NAP) accompanies the pronounced charge-transfer absorption band at ∼1100 nm in the near-IR.
Kochi, Jay K., Lindeman, Sergey V., Maguères, P. Le   +2 more
core   +1 more source

Dynamic Cap‐Mediated Substrate Access and Potent Inhibitor Design of Monkeypox Virus I7L Protease

Advanced Science, EarlyView.
The first crystal structure of MPXV I7L protease, revealing its unique dimeric form is resolved. The structures and MD simulations uncovered a dynamic cap region that regulates substrate access to the active site. The structural basis of substrate recognition and the catalytic mechanism are elucidated, which led to the development of a FRET‐based assay
Haixia Su, Guoqing Wu, Muya Xiong, Yuhang Wang, Junyuan Cao, Mengyuan You, Yingchun Xiang, Tianqing Nie, Minjun Li, Gengfu Xiao, Leike Zhang, Qiang Shao, Yechun Xu   +12 more
wiley   +1 more source

The structure of coordination precursors as an effective tool for governing of size and morphology of ZnS and ZnO nanoparticles

Journal of Saudi Chemical Society, 2018
The zinc sulphide and zinc oxide micro- and nanoparticles of different shapes were synthesized from the five zinc coordination precursors, via controlled thermal decomposition process.
Rafal Kruszynski, Marcin Swiatkowski
doaj