Results 281 to 290 of about 174,741 (346)

Enhancing non-local interaction modeling for ab initio biomolecular calculations and simulations with ViSNet-PIMA

Taoyong Cui, Zihan Wang, Ting Wang
openalex   +1 more source

From Materials to Systems: Challenges and Solutions for Fast‐Charge/Discharge Na‐Ion Batteries

Advanced Energy Materials, EarlyView.
This review systematically analyzes the key characteristics limiting the fast‐charge/discharge capability of Na‐ion batteries (SIBs) from a multi‐scale perspective encompassing electrode materials, the electrode‐electrolyte interface, and the system. Furthermore, it presents practical solution strategies for the fundamental issues arising at each scale,
Bonyoung Ku, Sangbin Park, Sunha Hwang, Sunghyun Lim, Won‐Sub Yoon, Jongsoon Kim   +5 more
wiley   +1 more source

Decoding Gas Evolution Pathways and Interfacial Chemistry in Layered Oxide Cathodes for Safer Sodium‐Ion Batteries

Advanced Energy Materials, EarlyView.
Gas evolution behaviors of sodium layered oxide cathodes with varying compositions, cutoff voltages, dopants, and particle sizes/morphologies have been systematically investigated by online electrochemical mass spectrometry. The fundamental outgassing mechanisms of sodium‐based cathodes compared to lithium‐based cathodes have been elucidated.
Chen Liu, Zehao Cui, Arumugam Manthiram
wiley   +1 more source

Decomposition Dynamics of a New Noble-Gas Compound. [PDF]

Molecules
Cohen A, Gerber RB.
europepmc   +1 more source

Prediction of Structural Stability of Layered Oxide Cathode Materials: Combination of Machine Learning and Ab Initio Thermodynamics

Advanced Energy Materials, EarlyView.
In this work, we developed a phase‐stability predictor by combining machine learning and ab initio thermodynamics approaches, and identified the key factors determining the favorable phase for a given composition. Specifically, a lower TM ionic potential, higher Na content, and higher mixing entropy favor the O3 phase.
Liang‐Ting Wu, Milica Zdravković, Dijana Milosavljević, Konstantin Köster, Olivier Guillon, Jyh‐Chiang Jiang, Payam Kaghazchi   +6 more
wiley   +1 more source

Compositional Tuning and Surface Restructuring Synergistically Enhance Perovskite Ferrite Catalysts for Hydrogen Evolution in a Membrane‐Less Electrolyzer

Advanced Energy Materials, EarlyView.
In this work, a self‐restructuring Fe‐based perovskite catalyst is developed, leveraging in situ amorphization to achieve a “self‐improving” behavior for hydrogen evolution. When integrated into a custom‐built membrane‐less electrolyzer, the system demonstrates a record‐breaking 1000 h stability, providing a robust and practical pathway for the ...
Yixin Bi, Yuhao Wang, Zilong Wang, Yufei Song, Nuotong Li, Jingwei Li, Arini Kar, Qing Chen, Francesco Ciucci   +8 more
wiley   +1 more source

Quantum Calculation of the Collision-Induced Line-Shape Effects in Antiprotonic Helium and the New Accurate Ab Initio p¯He+-He Potential Energy Surface. [PDF]

J Chem Theory Comput
Jóźwiak HJ, Bakalov D, Przybytek M, Stoilov M, Wcisło P.   +4 more
europepmc   +1 more source

Engineering Na‐Rich P2‐Type Layered Oxides Through Li/Ti Dual Doping for Oxygen Redox Activation and Superior Structural Stability

Advanced Energy Materials, EarlyView.
P2‐type sodium layered oxides have potential for high‐voltage operation but suffer from structural instability and capacity fading. This work demonstrates that synergistic Li and Ti co‐doping enhances sodium inventory, suppresses detrimental phase transitions, and activates reversible lattice oxygen redox.
Rishika Jakhar, Shrestha Ghosh, Adesh Rohan Mishra, Shristi Pradhan, Debalina Sarkar, Yuanlong Bill Zheng, Zengqing Zhuo, Tianyi Li, Lu Ma, Minghao Zhang, Shyue Ping Ong, Matthew Li, Leeann Sun, Prabhat Thapliyal, Jing Wang, Abhik Banerjee, Ying Shirley Meng   +16 more
wiley   +1 more source

Spin Coupling in Symmetric and Asymmetric Allyl and Phenalenyl Diradicals Bridged by an Inverted Singlet-Triplet System. [PDF]

J Phys Chem A
Barreca MT, Di Maiolo F.
europepmc   +1 more source

Measurement and Analysis of Vibronic Coupling in Two Dysprosium(III) Complexes of Opposite Magnetic Anisotropy. [PDF]

Chemistry
Whyatt YL, Emerson-King J, Whitehead GFS, Mills DP, Langley SK, Ozerov M, Chilton NF.   +6 more
europepmc   +1 more source