Results 221 to 230 of about 1,493,686 (274)

Study of the Spontaneous Deamination of Cytosine by Computational and Conceptual DFT

, 2009
Labet, Vanessa, Morell, Christophe, Grand, André, Eriksson, Leif, Toro-Labbé, Alejandro   +4 more
openaire   +3 more sources

Editorial Board Members' Collection Series: QSAR and Computational Approaches to Drug Discovery. [PDF]

Int J Mol Sci
Torrens F, de Julián-Ortiz JV.
europepmc   +1 more source

Multiferroic‐Centric Materials and Systems Engineering for Battery Applications: An Insight Into Mechanisms, Strategies, and Characterizations

Advanced Science, EarlyView.
Multiferroic order parameters – polarization, magnetization, and ferroelastic strain – are positioned as dynamic design variables for batteries. Their mechanistic roles, practical tuning through fabrication and external fields, and ferroic‐resolved characterization routes are unified into a closed‐loop framework, revealing how coupled ferroic responses
Jiaqi Su, Yanda Zhu, Hao Peng, Manman Li, Xuzihan Zhang, Meixiao Wu, Siyuan Zhang, Yuhan Zeng, Jiwen Liao, Ming Luo, Hetaishan Huang, Yutong Wang, Sean Li, Wenxian Li   +13 more
wiley   +1 more source

Anion-controlled ion pairing and assembly of π-electronic cations with orthogonal π-systems. [PDF]

Chem Sci
Haketa Y, Inoue T, Abiko T, Kobashi S, Sato R, Kobayashi Y, Matsumoto K, Hamachi T, Fukuhara G, Morimoto T, Kugizaki R, Maeda H.   +11 more
europepmc   +1 more source

Sliding Ferroelectricity Driven Spin‐Layertronics in Altermagnetic Multilayers

Advanced Science, EarlyView.
Integrating sliding ferroelectricity with altermagnetism enables nonvolatile electrical control of spin and layer degrees of freedom. In bilayer CuF2, interlayer translation reverses layer‐locked spin‐split bands, establishing a multifunctional “spin‐layertronic” platform.
Rui Peng, Guangxu Su, Yangyang Fan, Jiaan Li, Fanxin Liu, Yee Sin Ang   +5 more
wiley   +1 more source

Carboxylate-Ligand-Based Coordination Polymers and Metal Complexes: From Structural Diversity and Supramolecular Descriptors to Function-Oriented Design. [PDF]

Molecules
Kong X, Wang X, Tai X.
europepmc   +1 more source

Dual‐Module Near‐Infrared Fluorophores Discovery System via Knowledge Transfer

Advanced Science, EarlyView.
This study presents a dual‐module deep learning system for the design of near‐infrared (NIR) fluorophores. A large molecular library is generated and analyzed, leading to the suggestions of promising candidates. The effectiveness of the system is further validated through the synthesis, characterization, and in vivo imaging, demonstrating its potential
Yixin Zhu, Xia Ling, Xianhe Zhang, Chuanjiang Jian, Leilei Shi, Wentao Song, Xiaonan Wang, Bin Liu   +7 more
wiley   +1 more source

Mechanically Interlocked Molecules: A Supramolecular Computational Picture of Rotaxane-Based Switches, Shuttles, and Tristable Devices in Solution. [PDF]

ChemistryOpen
Zazza C.
europepmc   +1 more source

Polarization Dynamics in Ferroelectrics: Insights Enabled by Machine Learning Molecular Dynamics

Advanced Science, EarlyView.
Machine learning molecular dynamics is presented as a route to capture polarization switching, domain wall kinetics, topological polar textures, and polar mechanical coupling beyond the limits of conventional atomistic methods. This Perspective surveys recent progress and identifies key methodological directions, including long‐range electrostatics ...
Dongyu Bai, Ri He, Junxian Liu, Liangzhi Kou   +3 more
wiley   +1 more source

Taming conformational entropy for low-cost and high-performance organic photovoltaics. [PDF]

Natl Sci Rev
Chen Y.
europepmc   +1 more source