Results 61 to 70 of about 13,478,919 (312)

Density Functional Theory for QSAR Antioxidant Compound Myristicin Derivatives

Indonesian Journal of Chemical Research, 2021
This research was conducted to determine the molecular structure modeling and the quantitative relationship of the activity structure (QSAR) of substituted myristicin derivatives with electron donor groups such as -C6H5 (M1), -NH2 (M2), -Cl (M3), -F (M4),
Muliadi Muliadi, Mudzuna Quraisyah Basimin, Ahmad Muchsin Jayali   +2 more
doaj   +1 more source

Enhancing Low‐Temperature Performance of Sodium‐Ion Batteries via Anion‐Solvent Interactions

Advanced Functional Materials, EarlyView.
DOL is introduced into electrolytes as a co‐solvent, increasing slat solubility, ion conductivity, and the de‐solvent process, and forming an anion‐rich solvent shell due to its high interaction with anion. With the above virtues, the batteries using this electrolyte exhibit excellent cycling stability at low temperatures. Abstract Sodium‐ion batteries
Cheng Zheng, Qian Yao, Yanan Sun, Hongyu Lv, Zhongchao Bai, Guoliang Zhang, Nana Wang, Jian Yang   +7 more
wiley   +1 more source

Application of the MUSIC method for estimation of the signal fundamental frequency

Lietuvos Matematikos Rinkinys, 2009
The goal of the paper is to use the MUSIC method to estimate the fundamental frequency of signals, and compare the results with the ones obtained by the DFT method. Real speech signals are considered in the paper.
Virginija Šimonytė, Gražina Pyž, Vytautas Slivinskas   +2 more
doaj   +1 more source

Analysis of real-time spectral interference using a deep neural network to reconstruct multi-soliton dynamics in mode-locked lasers

APL Photonics, 2020
The dynamics of optical soliton molecules in ultrafast lasers can reveal the intrinsic self-organized characteristics of dissipative systems. The photonic time-stretch dispersive Fourier transformation (TS-DFT) technology provides an effective method to ...
Caiyun Li, Jiangyong He, Ruijing He, Yange Liu, Yang Yue, Weiwei Liu, Luhe Zhang, Longfei Zhu, Mengjie Zhou, Kaiyan Zhu, Zhi Wang   +10 more
doaj   +1 more source

Electrospun Wood‐Derived Biopolymers as Electrodes in Electrochemical Energy Storage Technologies

Advanced Functional Materials, EarlyView.
Electrospinning transforms wood‐derived cellulose and lignin into architecturally defined, binder‐free carbon electrodes with tuneable porosity and functionality. This review shows how fibre design enables decoupled charge and mass transport, enhancing performance across battery systems, while identifying key challenges in spinnability, scalability ...
Michael W. Thielke, Hattie R. Chisnall, Jesus Vazquez Chavez, Ana B. Jorge Sobrido   +3 more
wiley   +1 more source

Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps

Applied Sciences, 2021
Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells.
Nicole E. Kirchner-Hall, Wayne Zhao, Yihuang Xiong, Iurii Timrov, Ismaila Dabo   +4 more
doaj   +1 more source

Ionic Precursors Transformed Into Vinyl Acetate Synthesis Catalyst via Reaction‐Driven Restructuring

Advanced Functional Materials, EarlyView.
This work demonstrates that a simple physical mixture of Pd and Au ionic precursors, KOAc promoter, and SiO2 support can transform into a highly active vinyl acetate synthesis catalyst through reaction‐driven restructuring. The results highlight reaction‐induced restructuring as an innovative and sustainable catalyst design strategy.
Byeong Jun Cha, Welman C. Elias, Hunter P. Jacobs, Kimberly N. Heck, Saghar Rezaie, Sadegh Yazdi, Kiheon Hong, Justin J. Dodson, Laiyuan Chen, Sean G. Mueller, Steven R. Alexander, Michael S. Wong   +11 more
wiley   +1 more source

A DFT/MRCI Hamiltonian Parameterized Using Only Ab Initio Data: I. Valence Excited States [PDF]

A new combined density functional theory and multi-reference configuration interaction (DFT/MRCI) Hamiltonian parameterized solely using benchmark ab initio electronic structure obtained from the QUEST databases is presented. This new formulation differs
Teagan, Costain, Victoria, Ogden, Simon, Neville, Michael, Schuurman   +3 more
core   +2 more sources

Structure determination of Au on Pt(111) surface:LEED, STM and DFT Study [PDF]

, 2015
Low-energy electron diffraction (LEED), scanning tunneling microscopy (STM) and density functional theory (DFT) calculations have been used to investigate the atomic and electronic structure of gold deposited (between 0.8 and 1.0 monolayer) on the Pt(111)
Paweł Jóźwik, Aleksander Krupski, Moors, Marco, Tomasz Kobiela, Jóźwik, Paweł, Marco Moors, Kobiela, Tomasz, Krupski, Aleksander, Katarzyna Krupski, Krupski, Katarzyna   +9 more
core   +1 more source

Chitin‐Derived Carbon‐Metal Functional Materials

Advanced Functional Materials, EarlyView.
Functional carbon materials are synthesized from combination of biopolymer (chitin) and iron precursors. The resultant material exhibits superior surface area and adsorptive properties compared to carbon materials synthesized directly from pure chitin.
Herry Fang, Chao Hsuan (Joseph) Sung, Haitao Yu, Ezra Sarmiento, Katarina Kotanchek, Ryan Christopher Lee, Michelle Chan, David Kisailus   +7 more
wiley   +1 more source