Results 31 to 40 of about 297,991 (240)

Fusion using time-dependent density-constrained DFT

EPJ Web of Conferences, 2014
We present results for calculating fusion cross-sections using a new microscopic approach based on a time-dependent density-constrained DFT calculations.
Keser R., Umar A.S., Oberacker V.E., Maruhn J.A., Reinhard P.-G.   +4 more
doaj   +1 more source

A DFT Study of Ruthenium fcc Nano-Dots: Size-Dependent Induced Magnetic Moments

Nanomaterials, 2023
Many areas of electronics, engineering and manufacturing rely on ferromagnetic materials, including iron, nickel and cobalt. Very few other materials have an innate magnetic moment rather than induced magnetic properties, which are more common.
Marietjie J. Ungerer, Nora H. de Leeuw
doaj   +1 more source

Adsorption of 2,4,6-trichlorophenol on kaolinite: DFT calculations

Aceh International Journal of Science and Technology, 2017
The aim of this work is to explore the adsorption process of an organic pollutant the 2,4,6-trichlorophenol on the clay mineral (kaolinite) surface in order to identify the sites of adsorption as well as conformations corresponding to the lowest energies.
Sara Ghezali, Amina Mahdad-Benzerdjeb
doaj   +1 more source

Quinoline-Based Materials: Spectroscopic Investigations as well as DFT and TD-DFT Calculations

Journal of Chemistry, 2022
Quinoline derivatives such as 15,15-difluoro-[1,3,2] diaazaborininodiquinoline (DDP) and 15,15-difluoro-[1,3,2] diaazaborininodiquinoline acetonitrile (DDPA) have a range of biological and medical activities.
Mahmoud A. S. Sakr, Samy A. El-Daly, El-Zeiny M. Ebeid, Sadeq M. Al-Hazmy, Mohammed Hassan   +4 more
doaj   +1 more source

π-Extended Boron Difluoride [NՈNBF₂] Complex, Crystal Structure, Liquid NMR, Spectral, XRD/HSA Interactions: A DFT and TD-DFT Study

Crystals, 2021
The novel tetrahedral 10-(4-carboxyphenyl)-2,8-diethyl-5,5-difluoro-1,3,7,9-tetramethyl-5H-di-pyrrolo[1,2-c:2’,1’-f][1,3,2]diazaborinin-4-ium-5-uide [NՈNBF2] BODIPY complex was prepared in a very good yield and via one-pot synthesis. The desired [NՈNBF2]
Abdulrahman A. Alsimaree, Nawaf. I. Alsenani, Omar Mutlaq Alatawi, Abeer A. AlObaid, Julian Gary Knight, Mouslim Messali, Abdelkader Zarrouk, Ismail Warad   +7 more
doaj   +1 more source

Subsystem density functional theory with meta generalized gradient approximation exchange-correlation functionals

, 2015
We analyze the methodology and the performance of subsystem density functional theory (DFT) with meta-generalized gradient approximation (meta-GGA) exchange-correlation functionals for non-bonded systems.
Constantin, L. A., Della Sala, F., Fabiano, E., Laricchia, S., Śmiga, S.   +4 more
core   +1 more source

Density Functional Theory Approach to Noncovalent Interactions via Interacting Monomer Densities [PDF]

, 2010
A recently proposed "DFT+dispersion" treatment (Rajchel et al., Phys. Rev. Lett., 2010, 104, 163001) is described in detail and illustrated by more examples. The formalism derives the dispersion-free density functional theory (DFT) interaction energy and
Adamo, Ahlrichs, Allen, Becke, Becke, Boese, Chai, Cybulski, Elstner, Grimme, Grzegorz Chałasiński, Grüning, Gutowski, Halkier, Hellmann, Heßelmann, Heßelmann, Janesko, Jansen, Jeziorski, Johnson, Jurečka, Korona, Lundqvist, Marcin Modrzejewski, Małgorzata M. Szczęśniak, Michał Hapka, Misquitta, Misquitta, Neumann, Peach, Perdew, Piotr S. Żuchowski, Rajchel, Rajchel, Rybak, Sadlej, Soldán, Stephens, Tawada, Toulouse, Tsuzuki, von Lilienfeld, Wu, Wu, Zhang, Zhao, Zimmerli, Ángyán, Łukasz Rajchel   +49 more
core   +3 more sources

Insight into Solvent Coordination of an Iron Porphyrin Hydroxylamine Complex from Spectroscopy and DFT Calculations [PDF]

, 2018
The reduction of Fe(OEP)(NO) in the presence of substituted phenols leads to a three‐electron reduction to form Fe(OEP)(NH2OH), which has been characterized by visible spectroscopy and electron stoichiometry.
Rahman, Md. Hafizur, Ryan, Michael D.
core   +2 more sources

Data on the comprehensive first-principles diffusion study of the aluminum-magnesium system

Data in Brief, 2020
First-principles calculation of diffusion coefficients between Mg and Al is investigated comprehensively using density functional theory (DFT). The effect of different uncertainty sources arising from first principles calculations has been investigated ...
M.S. Hooshmand, W. Zhong, J.C. Zhao, W. Windl, M. Ghazisaeidi   +4 more
doaj   +1 more source

The behavior of f-levels in HCP and BCC rare-earth elements in the ground state and in XPS and BIS spectroscopy from density-functional theory

, 2014
The electronic structures of rare-earth elements in the HCP structure, and Europium in the BCC structure, are calculated by use of density-functional theory, DFT.
Jarlborg, T.
core   +2 more sources