Results 191 to 200 of about 90,335 (298)

Polymorphism Crystal Structure Prediction with Adaptive Space Group Diversity Control

Advanced Science, EarlyView.
Polymorphic materials exhibit diverse properties despite identical compositions, but predicting their crystal structures remains challenging. This study introduces ParetoCSP2, a multi‐objective genetic algorithm incorporating genotypic age, energy, and space group diversity.
Sadman Sadeed Omee, Lai Wei, Sourin Dey, Jianjun Hu   +3 more
wiley   +1 more source

An Adaptive Force Matching Potential for Alanine Developed with Møller-Plesset Perturbation Theory and Smooth Fourier Transform Correction Map. [PDF]

J Phys Chem B
Yuan Y, Wang F.
europepmc   +1 more source

Enantioselective Alkoxycarbonyl‐Lactonization of Alkenes via the Merger of Photoredox and Copper Catalysis

Advanced Science, EarlyView.
A highly enantioselective alkoxycarbonyl‐lactonization of alkenes is reported through a photoredox/copper dual‐catalyzed alkoxycarbonyl radical addition/cyclization reaction. Abstract The synthesis of ester derivatives represents one of the most significant and fundamental tasks in modern organic chemistry, and numerous methods have been developed in ...
Yuping Xiong, Zhipeng Zong, Wenlin Xie, Jian‐Qiang Chen, Xiaoyu Zhou, Jie Wu   +5 more
wiley   +1 more source

Dissecting the Molecular Determinants of α‐synuclein Phase Separation and Condensate Aging: The Pivotal Role of β‐Sheet‐Rich Motifs

Advanced Science, EarlyView.
Through multiscale simulations and experimental approaches, the molecular determinants of α‐synuclein phase separation and condensate aging, which are linked to Parkinson's disease, are uncovered. Seven motifs are identified with high β‐sheet propensity in monomeric α‐synuclein and increasing β‐sheet tendencies during condensation and pre ...
Yiming Tang, Jitao Wen, Zhongyuan Yang, Yifei Yao, Shaoshuai He, Jiyuan Zeng, Xuewei Dong, Qin Qiao, Yun Zhou, Sarah Perrett, Si Wu, Guanghong Wei   +11 more
wiley   +1 more source

Hinge-Like Mechanochromic Mechanophores Based on [2.2]Paracyclophane. [PDF]

Angew Chem Int Ed Engl
Shimizu S, Clough JM, Weder C, Sagara Y.
europepmc   +1 more source

Dendronized Encapsulation with Hierarchical Rigidification Enabling Robust Solution Room‐Temperature Phosphorescence, Efficient Electroluminescence and Ultralong Afterglow

Advanced Science, EarlyView.
The organic RTP's rigidity‐flexibility conflict via multiscale confinement is resolved. Dendronized donor‐acceptor with alkyl carbazoles enables intramolecular encapsulation and stability of triplet excitons, achieving 9 ms solution RTP. Combined with aggregation/PMMA doping, this suppresses nonradiative decay, achieving 72% film PLQY/17.2% OLED EQE ...
Chensen Li, Zhenchen Lou, Lianrui Hu, Guohua Xie, Song Zhang, Bo Xu, Zheng Zhao, Jacky W. Y. Lam, Ben Zhong Tang   +8 more
wiley   +1 more source

Bicontinuous Phase Network Formed by Anti‐Plasticization Enhances Energy Storage Performance in Polyetherimide Dielectric Film

Advanced Science, EarlyView.
A bicontinuous phase network in PEI matrix is achieved through anti‐plasticization. The network is composed of a dielectric phase and an insulation phase, respectively, and realized enhancement on both breakdown strenght and dielectric permittivity, resulting in a high discharged energy density with 105 charge–discharge cycle stability. The thermal and
Xin Li, Le Zhou, Yao Xiao, Erxiang Xu, Taoyuan Yu, Mufeng Zhang, Minzheng Yang, Weibin Ren, Penghao Hu, Yang Shen   +9 more
wiley   +1 more source

Developing accurate intramolecular force fields for conjugated systems through explicit coupling terms [PDF]

, 2018
Javier Cerezo, Giacomo Prampolini, Ivo Cacelli   +2 more
openalex   +1 more source

Multifunctional Fluorescent Microgel‐Embedded Hydrogels for Temperature and X‐Ray Sensing

Advanced Science, EarlyView.
In this study, the application of a multifunctional fluorescent hydrogel based on AIE microgels, integrated with machine‐learning algorithms for the detection of temperature and X‐rays is prestented. This innovative platform not only simultaneously elevates temperature and X‐ray sensing performance but also preserves outstanding mechanical robustness ...
Hao Jiang, Luyao Wang, Li Jiang, Yajie Wang, Jinlong Zhang, Mingyuan Pan, Rui Hu, Jun Li, Chouwang Li, Chan Kyung Kim, Hong Chen, Liang Hu   +11 more
wiley   +1 more source

A Sydnonimine-based Click-and-Release Approach to Cyclic Products. [PDF]

Chemistry
Force G, Feng M, Audisio D, Thuéry P, Schulz E, Taran F.   +5 more
europepmc   +1 more source