Results 81 to 90 of about 655,640 (396)
DFT and TD-DFT investigation of calix[4]arene interactions with TFSI− ion [PDF]
Heliyon, 2019 Understanding the interactions of the calix[n]arene molecules with a variety of invited chemicals entities is getting very important. In this context, we have studied a new host-guest such as the interaction of the calix[4]arenes with the bis (trifluoromethylsulfonyl) imide TFSI- ion.
B. Gassoumi +3 more
openaire +6 more sources
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
Low‐Activation Compositionally Complex Alloys for Advanced Nuclear Applications—A Review
Advanced Engineering Materials, EarlyView.Low‐activation compositionally complex alloys (LACCAs) are advanced metallic materials primarily composed of low‐activation elements, offering advantages such as rapid compliance with operational standards and safe recyclability. This review highlights their potential for extreme high‐temperature irradiation environments as structural materials for ...
Yangfan Wang +8 more
wiley +1 more source
Systematic beyond-DFT study of binary transition metal oxides [PDF]
npj Computational Materials, 2019 Various methods going beyond density functional theory (DFT), such as DFT+U, hybrid functionals, meta-GGAs, GW, and DFT-embedded dynamical mean field theory (eDMFT), have been developed to describe the electronic structure of correlated materials, but it
S. Mandal +3 more
semanticscholar +1 more source
Trinitroanisole Adsorption on the Surface of Boron Nitride Nanocluster (B12N12): A Computational Study [PDF]
Journal of Water and Environmental Nanotechnology, 2020 This paper investigated boron nitride nanocage performance as an adsorbent and sensing material for removal and detection of trinitroanisole by density functional theory.
Mohammad Reza Jalali Sarvestani +1 more
doaj +1 more source
Systematic DFT Frames: Principle, Eigenvalues Structure, and Applications [PDF]
IEEE Transactions on Signal Processing, vol. 61, no. 15, pp.
3774-3885, August 2013, 2012 Motivated by a host of recent applications requiring some amount of redundancy, frames are becoming a standard tool in the signal processing toolbox. In this paper, we study a specific class of frames, known as discrete Fourier transform (DFT) codes, and introduce the notion of systematic frames for this class.
arxiv +1 more source
Reliable energy level alignment at physisorbed molecule-metal interfaces from density functional theory. [PDF]
, 2015 A key quantity for molecule-metal interfaces is the energy level alignment of molecular electronic states with the metallic Fermi level. We develop and apply an efficient theoretical method, based on density functional theory (DFT) that can yield ...
Egger, David A +3 more
core +1 more source
Active Hydrogen for Electrochemical Ammonia Synthesis
Advanced Functional Materials, EarlyView.This review provides a comprehensive overview of the active hydrogen (H*) for electrochemical ammonia synthesis with particular attention given to the regulation of H* generation and consumption to suppress the competition of hydrogen evolution reaction and enhance the yield, selectivity, and Faradaic efficiency of ammonia.
Guoqiang Gan, Guo Hong, Wenjun Zhang
wiley +1 more source
Hybrid blind robust image watermarking technique based on DFT-DCT and Arnold transform [PDF]
Multimedia tools and applications, 2018 In this paper, a robust blind image watermarking method is proposed for copyright protection of digital images. This hybrid method relies on combining two well-known transforms that are the discrete Fourier transform (DFT) and the discrete cosine ...
Mohamed Hamidi +3 more
semanticscholar +1 more source
Solvent effects on the properties of hyperbranched polythiophenes [PDF]
, 2016 The structural and electronic properties of all-thiophene dendrimers and dendrons in solution have been evaluated using very different theoretical approaches based on quantum mechanical (QM) and hybrid QM/molecular mechanics (MM) methodologies: (i ...
Alemán Llansó, Carlos +3 more
core +2 more sources