Results 11 to 20 of about 1,180,755 (291)

Electron energy-loss spectroscopy: DFT modelling and application to experiment [PDF]

, 2010
The all-electron density functional theory (DFT) code Wien2k has an established track record of modelling energy-loss near-edge structure (ELNES). The pseudopotential DFT code CASTEP can reproduce results found using Wien2k.
Seabourne, Che Royce
core   +7 more sources

Ab initio and density functional theory study of the Monsanto catalytic cycle. [PDF]

, 1997
The results of an effective core potential ab initio and Density Functional Theory (DFT) quantum mechanical study of the rhodium- and iodide- catalysed Monsanto acetic acid cycle are presented.
Griffin, Tim Robert
core   +6 more sources

Multi‐Space Excitation as an Alternative to the Landauer Picture for Nonequilibrium Quantum Transport

Advanced Science, 2020
While the Landauer viewpoint constitutes a modern basis to understand nanoscale electronic transport and to realize first‐principles implementations of the nonequilibrium Green's function (NEGF) formalism, seeking an alternative picture can be beneficial
Juho Lee, Han Seul Kim, Yong‐Hoon Kim
doaj   +1 more source

High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications

npj Computational Materials, 2023
Calculations of point defect energetics with Density Functional Theory (DFT) can provide valuable insight into several optoelectronic, thermodynamic, and kinetic properties. These calculations commonly use methods ranging from semi-local functionals with
Danny Broberg, Kyle Bystrom, Shivani Srivastava, Diana Dahliah, Benjamin A. D. Williamson, Leigh Weston, David O. Scanlon, Gian-Marco Rignanese, Shyam Dwaraknath, Joel Varley, Kristin A. Persson, Mark Asta, Geoffroy Hautier   +12 more
doaj   +1 more source

Structure determination of Au on Pt(111) surface:LEED, STM and DFT Study [PDF]

, 2015
Low-energy electron diffraction (LEED), scanning tunneling microscopy (STM) and density functional theory (DFT) calculations have been used to investigate the atomic and electronic structure of gold deposited (between 0.8 and 1.0 monolayer) on the Pt(111)
Paweł Jóźwik, Aleksander Krupski, Moors, Marco, Tomasz Kobiela, Jóźwik, Paweł, Marco Moors, Kobiela, Tomasz, Krupski, Aleksander, Katarzyna Krupski, Krupski, Katarzyna   +9 more
core   +1 more source

Dirac Cone Formation in Single-Component Molecular Conductors Based on Metal Dithiolene Complexes

Magnetochemistry, 2023
Single-component molecular conductors exhibit a strong connection to the Dirac electron system. The formation of Dirac cones in single-component molecular conductors relies on (1) the crossing of HOMO and LUMO bands and (2) the presence of nodes in the ...
Reizo Kato, Takao Tsumuraya
doaj   +1 more source

VASProcar v1.1.18.16 - Python tools for DFT calculations

, 2023
<p><strong>VASProcar Copyright (C) 2023   -   GNU GPL-3.0 license</strong></p><p>----------------------------------------------------------------------------------------------------------------------------
R. P. Maciel, A. L. Araújo
core   +1 more source

Spectroscopic investigations, DFT calculations, molecular docking and MD simulations of 3-[(4-Carboxyphenyl) carbamoyl]-4-hydroxy-2-oxo-1, 2-dihydroxy quinoline-6-carboxylic acid. [PDF]

, 2022
By FT-IR, FT-Raman and DFT computations spectral characterization of 3-[(4-Carboxyphenyl) carbamoyl]-4-hydroxy-2-oxo-1, 2-dihydroxy quinoline-6-carboxylic acid was performed.
B. , Sureshkumar, C. Van , Alsenoy, Angel , Ignatious, P. L., ANTO, C. Yohannan , Panicker, P. K. , Ranjith, Sanja. J. , Armakovic, Stevan , Armakovic   +7 more
core   +1 more source

Investigating the potential of organic semiconductor materials by DFT and TD-DFT calculations on aNDTs

Heliyon, 2023
The effects of substituting electron withdrawing and electron donating functional groups on the electronic and optical properties of angular naphthodithiophene (aNDT) were studied. Substitutions were made to the aNDT molecule at position 2 and 7, respectively.
Jothi, B., Stephen, A. David, Selvaraju, K., Al-Sehemi, Abdullah G.   +3 more
openaire   +2 more sources

Probing magnetic order in EELS of chromite spinels using both multiple scattering (FEFF8.2) and DFT (WIEN2k) [PDF]

, 2010
The electron energy loss near edge structure on the O K-edge from chromite spinels contains fine structure from the hybridisation of the O p-orbitals and the Cr d-orbitals.
McComb, D.W., Eustace, D.A., Craven, A.J.   +2 more
core   +1 more source