Results 31 to 40 of about 305,413 (295)
Ising superconductivity and magnetism in NbSe$_2$
, 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.
Agterberg, Daniel F. +3 more
core +1 more source
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. +4 more
doaj +1 more source
Calculations of the thermodynamic and kinetic properties of LiV3O8
, 2012 The phase behavior and kinetic pathways of Li1+xV3O8 are investigated by means of density functional theory (DFT) and a cluster expansion (CE) methodology that approximates the system Hamiltonian in order to identify the lowest energy configurations ...
A. Van der Ven +3 more
core +1 more source
Tricyanated Ferrocenes; Isolation, structure, electrochemistry and DFT calculations
Zeitschrift für anorganische und allgemeine Chemie, 2022 Abstract1,2,3‐ Tricyanoferrocene and 1,3‐dibromo‐2,4,5‐tricyanoferrocene have been synthesized via metallation and usage of dimethylmalononitrile (DMMN) as cyanating agent. They are the first compounds where three nitrile functions could be introduced into the ferrocene sceleton.
Tobias Blockhaus +4 more
openaire +2 more sources
Double hybrid
Journal of Computational Chemistry, 2020 AbstractOn a comprehensive database with 1,644 datapoints, covering several aspects of main‐group as well as of transition metal chemistry, we assess the performance of 60 density functional approximations (DFA), among them 36 double hybrids (DH). All calculations are performed using a Slater type orbital (STO) basis set of triple‐ζ (TZ) quality and ...
Arno Förster, Lucas Visscher
openaire +3 more sources
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
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
Liquid state properties from first principles DFT calculations: Static properties
, 2010 In order to test the Vibration-Transit (V-T) theory of liquid dynamics, ab initio density functional theory (DFT) calculations of thermodynamic properties of Na and Cu are performed and compared with experimental data.
D. C. Wallace +14 more
core +1 more source
Electron Emission from Diamondoids: A Diffusion Quantum Monte Carlo Study [PDF]
, 2005 We present density-functional theory (DFT) and quantum Monte Carlo (QMC) calculations designed to resolve experimental and theoretical controversies over the optical properties of H-terminated C nanoparticles (diamondoids).
A. J. Williamson +5 more
core +2 more sources
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 +4 more
doaj +1 more source