Results 151 to 160 of about 22,644 (262)

Ambident Nucleophilic Substitution: Understanding Non-HSAB Behavior through Activation Strain and Conceptual DFT Analyses. [PDF]

Chemistry, 2020
Bettens T, Alonso M, De Proft F, Hamlin TA, Bickelhaupt FM.   +4 more
europepmc   +1 more source

Bioinspired Polypeptide Dendrimer‐Modified Thin‐Film Composite Membranes for Selective Lithium‐Magnesium Separation with DFT Insights

Advanced Functional Materials, EarlyView.
We fabricated a biomimetic dendrimer‐modified thin‐film nanocomposite membrane with a coordination‐assisted ion‐selective interface. pH‐responsive polypeptide sites preferentially bind Mg2+ and promote Li+ permeation, as predicted by density functional theory calculations of metal‐ligand interactions.
Mehrasa Yassari, Seyedeh Fatemeh Seyedpour, Bamlak Setegne, Amir Aghaei, Behzad Ahvazi, Mostafa Dadashi Firouzjaei, Mark Elliott, Mohtada Sadrzadeh   +7 more
wiley   +1 more source

Frontier Advances of Emerging High‐Entropy Anodes in Alkali Metal‐Ion Batteries

Advanced Functional Materials, EarlyView.
Recent advances in microscopic morphology control of high‐entropy anode materials for alkali metal‐ion batteries. Abstract With the growing demand for sustainable energy, portable energy storage systems have become increasingly critical. Among them, the development of rechargeable batteries is primarily driven by breakthroughs in electrode materials ...
Liang Du, Kaidi Zhang, Liang Wang, Di Zhao, Mengqing Hu, Mingli Li, Ming Zhou, Zhenzhen Wu, Mengyang Dong, Bo Fu, Porun Liu, Yun Wang, Hongxia Wang, Yuantong Gu, Lei Zhang   +14 more
wiley   +1 more source

Intrinsic Nanopore‐Assisted SnP2S6 Memristors With Ti Ion Dynamics for Compact Logic‐In‐Memory Hardware

Advanced Functional Materials, EarlyView.
Tin hexathiophosphate memristors leverage intrinsic nanopores together with a guided filament formation strategy to regulate titanium ion motion and switching behavior. The devices support reliable nonvolatile memory and reconfigurable logic‐in‐memory, demonstrating 14 Boolean logic functions in a single cell.
Thaw Tint Te Tun, Sanchali Mitra, Hongxi Su, Jiali Huo, Haofei Zheng, Michel Bosman, Yee Sin Ang, Kah‐Wee Ang   +7 more
wiley   +1 more source

Efficient Charge Transport in Zero‐Dimensional Perovskite for Ultrahigh‐Sensitivity X‐Ray Detection

Advanced Functional Materials, EarlyView.
A novel mono‐octahedral 0D Bi‐based Dpy3Bi2I12 perovskite strengthens the internal hydrogen bonds and forms a quasi‐2D lattice, exhibits exceptional charge transport and mobility, achieving high X‐ray sensitivity and ultralow‐dose imaging, and setting a new benchmark for 0D detector performance.
Xin Song, Lijie Wang, Jiayi Wang, Yafeng Xu, Renqian Zhou, Shulin Chen, Partha Maity, Peng Yuan, Yongcao Zhang, Bingyao Shao, Jian‐Xin Wang, Jun Yin, Ren‐Wu Huang, Youyou Yuan, Taimoor Ahmad, Osman M. Bakr, Omar F. Mohammed   +16 more
wiley   +1 more source

s‐Orbital Mediated Metavalent Bonding Enables State‐Of‐The‐Art n‐Type AgBiSe2 Thermoelectrics

Advanced Functional Materials, EarlyView.
Metavalent bonding (MVB) underpins the exceptional property portfolio of chalcogenides. Typical MVB solids are mainly found in p‐bonded systems. This work reveals that MVB can also be formed with s‐p orbital interactions upon forming a single‐electron σ‐bond, as exemplified in AgBiSe2.
Binrong Huang, Dasol Kim, Yuan Yu, Jinxuan Zhong, Jianbo Zhu, Yaoling Shen, Yu Guo, Moran Wang, Jiawei Huang, Tu Lyu, Nan Lin, Yongsheng Zhang, Matthias Wuttig, Lipeng Hu   +13 more
wiley   +1 more source

Beyond the Edge: Charge‐Transfer Excitons in Organic Donor‐Acceptor Cocrystals

Advanced Functional Materials, EarlyView.
Complex excitonic landscapes in acene–perfluoroacene cocrystals are unveiled by polarization‐resolved optical spectroscopy and many‐body theory. This systematic study of a prototypical model system for weakly interacting donor–acceptor compounds challenges common views of charge‐transfer excitons, providing a refined conceptual framework for ...
Sebastian Anhäuser, Ana M. Valencia, Sergei I. Ivlev, Marc Zeplichal, Andreas Terfort, Caterina Cocchi, Gregor Witte   +6 more
wiley   +1 more source

Tailoring K+/Vacancy Disordered Layered Oxide via Charge Engineering for Stabilizing High‐Performance Potassium‐Ion Batteries

Advanced Functional Materials, EarlyView.
With a charge‐ion coupling engineering strategy, a K+/vacancy disordered K0.5Mn0.8Co0.1Ti0.1O2 material has been designed. The targeted transition metal doping disrupts charge ordering and inducing K+/vacancy disordering, thereby enabling rapid K+ diffusion through interconnected channels and a stable solid‐solution reaction mechanism.
Yongfeng Jia, Xuanpeng Wang, Jiashen Meng, Lujun Zhu, Fanjie Xia, Hong Wang, Fang Liu, Xiao Zhang, Quanquan Pang, Jian Wang, Zhitong Xiao   +10 more
wiley   +1 more source

Pioneering the Future: Principles, Advances, and Challenges in Organic Electrodes for Aqueous Ammonium‐Ion Batteries

Advanced Materials, Volume 37, Issue 13, April 2, 2025.
Leveraging the numerous advantages of ammonium‐ion (NH₄⁺)—including cost‐effectiveness, low corrosiveness, preferential orientation, and rapid diffusion kinetics—aqueous NH₄⁺ batteries (AAIBs) have gained significant attention. This review highlights and evaluates the progress of AAIBs utilizing organic electrode materials such as small molecules ...
Mangmang Shi, Xiaoyan Zhang
wiley   +1 more source

The Grand Canonical General-Purpose Reactivity Indicator: A Conceptual DFT Approach to Predict Molecular Reactivity and Experimental Electrophilicity and Nucleophilicity Scales. [PDF]

J Chem Theory Comput
Barrera Y, Rocha-Rinza T, Mulks FF, Ayers PW, Anderson JSM.   +4 more
europepmc   +1 more source