Results 121 to 130 of about 764,877 (372)

Chemical Characterization and Molecular Dynamics Simulations of Bufotenine by Surface-Enhanced Raman Scattering (SERS) and Density Functional Theory (DFT)

, 2022
Xuanyi Wu, María Vega Cañamares, Ioanna Kakoulli, Santiago Sánchez‐Cortés   +3 more
openalex   +1 more source

Pentagonal 2D Altermagnets: Material Screening and Altermagnetic Tunneling Junction Device Application

Advanced Functional Materials, EarlyView.
From a database of 170 pentagonal 2D materials, 4 candidates exhibiting altermagnetic ordering are screened. Furthermore, the spin‐splitting and unconventional boundary states in the pentagonal 2D altermagnetic monolayer MnS2 are investigated. A MnS2‐based altermagnetic tunneling junction is designed and, through ab initio quantum transport simulations,
Jianhua Wang, Xingyue Yang, Zongmeng Yang, Jing Lu, Pin Ho, Wenhong Wang, Yee Sin Ang, Zhenxiang Cheng, Shibo Fang   +8 more
wiley   +1 more source

Density functional theory and DFT+U study of transition metal porphines adsorbed on Au(111) surfaces and effects of applied electric fields

, 2006
We apply Density Functional Theory (DFT) and the DFT+U technique to study the adsorption of transition metal porphine molecules on atomistically flat Au(111) surfaces.
Batista, Victor S., Chandross, Michael E., Leung, Kevin, Medforth, Craig J., Rempe, Susan B., Schultz, Peter A., Sproviero, Eduardo M.   +6 more
core   +1 more source

Exploratory evaluation supported by experimental and modeling approaches of Inula viscosa root extract as a potent corrosion inhibitor for mild steel in a 1 M HCl solution

Open Life Sciences
The corrosion of metals poses a threat to the economy, the environment, and human health due to undesirable reactions and contaminated products. Corrosion inhibitors, including natural products, can play a key role in protecting metallic materials ...
Adil Mahraz Mohamed, Salim Rajae, Loukili El Hassania, Assouguem Amine, Kara Mohammed, Ullah Riaz, Bari Ahmed, Fidan Hafize, Laftouhi Abdelouahid, Mounadi Idrissi Amine, Hammouti Belkheir, Rais Zakia, Taleb Mustapha   +12 more
doaj   +1 more source

Synthesis of a novel perovskite-carbon aerogel hybrid adsorbent with multiple metal-Lewis active sites for the removal of dyes from water: experimental and DFT studies

, 2023
Daryoush Sanaei, Mohammad Hadi Dehghani, Hamidreza Sharifan, Jain Monika, Bahram Roshan, Javier A. Arcibar‐Orozco, Vassilis J. Inglezakis   +6 more
openalex   +2 more sources

Can We Predict the Isosymmetric Phase Transition? Application of DFT Calculations to Study the Pressure Induced Transformation of Chlorothiazide [PDF]

, 2021
Łukasz Szeleszczuk, Anna Mazurek, Katarzyna Milcarz, Ewa Napiórkowska, Dariusz Maciej Pisklak   +4 more
openalex   +1 more source

Non Thermal‐Driven Photocatalytic Ammonia Decomposition at Near‐Room Temperature on a Plasmonic Nanocone Array

Advanced Functional Materials, EarlyView.
Plasmonic photocatalytic ammonia decomposition occurs at near‐room temperature on a plasmonic Au nanocone array under visible light illumination. The nanostructure efficiently harnesses plasmonic modes, leading to increased reaction rates upon plasmon decay.
Thanh‐Lam Bui, S. M. Hossein Hejazi, Jan Navrátil, Hana Kmentová, Petr Bábor, Olivier Henrotte, Luca Mascaretti, Matteo Bisetto, Stephen K. Sanders, Andrea Schirato, Michal Otyepka, Piotr Błoński, Tiziano Montini, Radek Zboril, Paolo Fornasiero, Alessandro Alabastri, Alberto Naldoni, Stepan Kment   +17 more
wiley   +1 more source

DFTS on Irregular Grids: The Anterpolated DFT

, 1992
Abstract : In many instances the discrete Fourier transform (DFT) is desired for a data set that occurs on an irregular grid. Commonly the data are interpolated to a regular grid, and a fast Fourier transform (FFT) is then applied. A drawback to this approach is that typically the data have unknown smoothness properties, so that the error in the ...
openaire   +3 more sources

Theoretical Study on the Use Cyano Acid Derivation as Electron Acceptors in Pelargonidin as Dye Compounds of Sensitized Solar Cells (DSSC)

Jurnal Kimia Sains dan Aplikasi, 2019
The theoretical study of the use of cyano acid derivatives as electron acceptor groups in pelargonidin as a dye compound in sensitized solar cells (DSSC) was successfully carried out.
Muhamad Imam Muslim, Sudarlin Sudarlin
doaj   +1 more source

Prospects of Electric Field Control in Perpendicular Magnetic Tunnel Junctions and Emerging 2D Spintronics for Ultralow Energy Memory and Logic Devices

Advanced Functional Materials, EarlyView.
Electric control of magnetic tunnel junctions offers a path to drastically reduce the energy requirements of the device. Electric field control of magnetization can be realized in a multitude of ways. These mechanisms can be integrated into existing spintronic devices to further reduce the operational energy.
Will Echtenkamp, Brahmdutta Dixit, Yifei Yang, Deyuan Lyu, Thomas Peterson, Qi Jia, Yu‐Chia Chen, Jian‐Ping Wang   +7 more
wiley   +1 more source