Results 1 to 10 of about 1,238,882 (296)

Synthesis, Characterisation and DFT Calculations of Azo-Imine Dyes

Journal of the Turkish Chemical Society, Section A: Chemistry, 2017
In this study, azo dyes containing an imine group were synthesised by coupling p-hydroxybenzylidene aniline with the diazonium salts of p-toluidine, 4-aminophenol, aniline, p-chloroaniline, p-fluoroaniline, and p-nitroaniline.
Sevil Özkınalı, Muhammet Serdar Çavuş, Büşra Umur Sakin   +2 more
doaj   +2 more sources

Phase Stability in U-6Nb Alloy Doped with Ti from the First Principles Theory

Applied Sciences, 2020
First-principles calculations within the density-functional-theory (DFT) approach are conducted in order to explore and explain the effect of small amounts of titanium on phase stability in the U-6Nb alloy.
Alexander Landa, Per Söderlind, Amanda Wu   +2 more
doaj   +1 more source

Theoratical calculations of LASO molecule by using DFT/B3LYP and DFT/HSEH1PBE levels

Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 2018
L-Argininyarı oksalat (LASO) [C6H15N4O2+.C2HO4-] molekülü sentezlendi ve IR ve 1H NMR ve 13C NMRspektroskopisi P. Vasudevan ve diğerleri tarafından çalışıldı [1].
Hacer Pir
doaj   +1 more source

Synthesis and Characterization of Cu(I)-Folic Acid Complex A Theoretical and Experimental Study

مجلة بغداد للعلوم, 2016
Copper (I) complex containing folic acid ligand was prepared and characterized on the basis of metal analyses, UV-VIS, FTIR spectroscopies and magnetic susceptibility.
Baghdad Science Journal
doaj   +1 more source

Hydrogen Atomic Positions of O–H···O Hydrogen Bonds in Solution and in the Solid State: The Synergy of Quantum Chemical Calculations with 1H-NMR Chemical Shifts and X-ray Diffraction Methods

Molecules, 2017
The exact knowledge of hydrogen atomic positions of O–H···O hydrogen bonds in solution and in the solid state has been a major challenge in structural and physical organic chemistry.
Michael G. Siskos, M. Iqbal Choudhary, Ioannis P. Gerothanassis   +2 more
doaj   +1 more source

Generalization of graph-based active learning relaxation strategies across materials

Machine Learning: Science and Technology
Although density functional theory (DFT) has aided in accelerating the discovery of new materials, such calculations are computationally expensive, especially for high-throughput efforts. This has prompted an explosion in exploration of machine learning (
Xiaoxiao Wang, Joseph Musielewicz, Richard Tran, Sudheesh Kumar Ethirajan, Xiaoyan Fu, Hilda Mera, John R Kitchin, Rachel C Kurchin, Zachary W Ulissi   +8 more
doaj   +1 more source

Ising Superconductivity and Magnetism in NbSe_{2}

Physical Review X, 2020
Recent studies on superconductivity in NbSe_{2} have demonstrated a large anisotropy in the superconducting critical field when the material is reduced to a single monolayer.
Darshana Wickramaratne, Sergii Khmelevskyi, Daniel F. Agterberg, I. I. Mazin   +3 more
doaj   +1 more source

Supercell Band Calculations and Correlation for High-𝑇𝐶 Copper Oxide Superconductors

Advances in Condensed Matter Physics, 2010
First principle band calculations based on local versions of density functional theory (DFT), together with results from nearly free-electron models, can describe many typical but unusual properties of the high-𝑇𝐶 copper oxides.
T. Jarlborg
doaj   +1 more source

The Stability Prediction and Epitaxial Growth of Boron Nitride Nanodots on Different Substrates

Molecules
Boron nitride (BN) is a wide-bandgap material for various applications in modern nanotechnologies. In the technology of material science, computational calculations are prerequisites for experimental works, enabling precise property prediction and ...
Muhamad Jalu Purnomo, Yosi Febrita, Okto Dinaryanto, Wojciech Gierlotka, Ing-Song Yu   +4 more
doaj   +1 more source

Higher-order equivariant neural networks for charge density prediction in materials

npj Computational Materials
The calculation of electron density distribution using density functional theory (DFT) in materials and molecules is central to the study of their quantum and macro-scale properties, yet accurate and efficient calculation remains a long-standing ...
Teddy Koker, Keegan Quigley, Eric Taw, Kevin Tibbetts, Lin Li   +4 more
doaj   +1 more source