Results 201 to 210 of about 672,138 (280)

MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. [PDF]

J Chem Theory Comput
Dral PO, Ge F, Hou YF, Zheng P, Chen Y, Barbatti M, Isayev O, Wang C, Xue BX, Pinheiro M, Su Y, Dai Y, Chen Y, Zhang L, Zhang S, Ullah A, Zhang Q, Ou Y.   +17 more
europepmc   +1 more source

Enhanced Li‐Ion Battery Performance with Hybrid MXene/GnR Electrodes: Heterojunctions and Engineered Architectures Supported by DFT Mechanistic Studies for Improved Rate Performance, Stability & Capacity

Advanced Functional Materials, EarlyView.
Lithium‐ion batteries (LIBs) remain central to energy storage but suffer from slow ion transport and degradation. Here, we present a binder‐free Ti3C2Tx MXene/GnR hybrid electrode with a porous 3D architecture formed via freeze casting. The structure enhances conductivity, ion transport, and stability, delivering 401 mAh/g, ∼97% efficiency, and 92 ...
Sara Mohseni Taromsari, Meysam Salari, Dipali Nayak, Saeed Habibpour, Ling Wei Hwang, Cristopher Carreiro, Carlos M. Da Silva, Aiping Yu, Chul B. Park, Cristina H. Amon, Hani E. Naguib   +10 more
wiley   +1 more source

Molecular dynamics simulations of the sputtering of boron and boron oxide surfaces. [PDF]

RSC Adv
Shermukhamedov S, Maihom T, Hermansson K, Probst M.   +3 more
europepmc   +1 more source

Toward Stable Multivalent Metal Batteries: Understanding the Interfacial Chemistry for Magnesium and Calcium Metal Anodes

Advanced Functional Materials, EarlyView.
Interphase chemistry governs the stability of multivalent metal batteries. We summarize state‐of‐the‐art developments in calcium and magnesium metal batteries by focusing on the correlation among electrolytes, interphase layers, and the electrochemical performance of corresponding metal anodes.
Huijun Lin, Qi Meng, Juncai Long, Chuheng Cao, Zheng‐Long Xu   +4 more
wiley   +1 more source

Tissue‐Stimulator Platform for Electrically Stimulating Pancreatic β‐Cells for Long‐Term Functional Regulation

Advanced Functional Materials, EarlyView.
We present a tissue‐stimulator platform for seamless electrode integration with pancreatic tissue, applying uniform electrical stimulation through optimized design with biohybrid 3D printing. Advantageous effects of electrical stimulation on β‐cell function were observed, including enhanced calcium signaling, islet morphology, and maturation.
Jihwan Kim, Uijung Yong, Myungji Kim, Jaewook Kim, Yeonggwon Jo, In Kyong Shim, Song Cheol Kim, Jinah Jang   +7 more
wiley   +1 more source

Computational Chemistry: Abstracts CC01-CC37

CHIMIA, 2013
doaj   +1 more source

Dual‐Programmable Architected Magnetic Soft Materials: Tuning Mechano–Electric Responses by Inverse Design

Advanced Functional Materials, EarlyView.
ABSTRACT Materials that can deform, sense, and autonomously generate power in response to wireless magnetic fields, through both magnetic‐actuated shape transformation and charge generation, are an emerging focus in advanced functional materials research.
Zhi Zhao, Xiaojia Shelly Zhang
wiley   +1 more source

Computational Chemistry: Abstracts 155-210

CHIMIA, 2012
doaj   +1 more source

Exploring Geometrical, Electronic and Spectroscopic Properties of 2-Nitroimidazole-Based Radiopharmaceuticals via Computational Chemistry Methods. [PDF]

Molecules
Crișan G, Stan Ș, Chiș V.
europepmc   +1 more source

Thermally Engineered Sodium‐Embedded Alumina with Programmable Synaptic Plasticity for Neuromorphic Transistors

Advanced Functional Materials, EarlyView.
A fully transparent, all‐metal‐oxide neuromorphic transistor using a sodium‐embedded alumina (SEA) electrolyte is demonstrated. By precisely tuning the thermal annealing process, the chemical composition of the SEA layer is controlled, allowing for the deterministic realization of both short‐term and long‐term synaptic plasticity within the same device
Yonghyun Albert Kwon, Jaeyeon Kim, Dong Yeon Won, Saeyoun Park, Youngjae Yoo, Seongchan Kim, Dong‐Hwan Kim, Jeong Ho Cho   +7 more
wiley   +1 more source