Results 261 to 270 of about 1,180,755 (291)

DFT CALCULATIONS OF BENZOISOXAZOLE DERIVATIVES

2019
In this work, we carried out theoretical calculations to determine the structureactivity relationship and the properties of two benzoisoxazole derivatives. For the quantum chemical calculations, the Density Functional Theory (DFT) with B3LYP (Becke threeparameter hybrid correlation functional combined with Lee–Yang–Parr correlation functional) and 6 ...
ÖZEN, Ezgi, KALKAN, Melike, ÜNAL CİVCİR, Pervin   +2 more
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Effective Core Potentials for DFT Calculations

The Journal of Physical Chemistry, 1995
Effective core potentials have been generated for Ti and Ni using atomic density functional theory (DFT) wave functions within the local density approximation. We find that these effective potentials give good agreement between all-electron and valence-electron calculations in TiF{sub 4} and Ni(CO){sub 4} for both the local-density (S-VWN) and the ...
Thomas V. Russo, Richard L. Martin, P. Jeffrey Hay   +2 more
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Mixed-Basis Scheme for DFT Calculations

1995
A combined basis consisting of core orbitals, in a special way localized valence orbitals, and orthogonalized (to core orbitals only) plane waves is introduced for variational solutions of Kohn-Sham equations. The localized orbitals represent atomic valence orbitals in the range of their radial nodes with high precision, but are smoothly compressed in ...
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Fast Algorithms For Calculating The Dft

IEEE South African Symposium on Communications and Signal Processing, 2005
H.C. Kotze, J.J.D. van Schalkwyk
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DFT calculations of solids with LAPW and WIEN2k

Journal of Solid State Chemistry, 2003
Abstract In solids one often starts with an ideal crystal that is studied on the atomic scale at zero temperature. The unit cell may contain several atoms (at certain positions) and is repeated with periodic boundary conditions. Quantum mechanics governs the electronic structure that is responsible for properties such as relative stability, chemical ...
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DFT Calculation of NMR CSA Tensors

2004
Density Functional Theory (DFT) calculations were used to quantitatively predict the influence of protein secondary structure elements (phi and psi angles) on NMR chemical shielding anisotropy (CSA) tensors as a prerequisite to structural interpretation of experimental CSA values. The Gaussian98 program package was used employing the 6 311G(d, p) basis
Smrečki, Vilko, Mueller, Norbert
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Excitation energy calculations with TD-DFT

2005
Der rechnerische Aufwand von quantenmechanischen Berechnungen der Materiestruktur skaliert mit der Potenz der berücksichtigten Teilchen. Die Dichtefunktionaltheorie (DFT) benützt als grundlegende Variable die elektronische Dichte statt der Wellenfunktion, was die Anzahl der Freiheitsgrade auf drei beschränkt.
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Can DFT Calculations Provide Useful Information for SERS Applications?

Molecules, 2023
Maurizio Muniz-Miranda, Francesco Muniz-Miranda, Maria Cristina Menziani   +2 more
exaly  

DFT CALCULATIONS OF COPPER CLUSTERS

Physics, Chemistry and Application of Nanostructures, 2003
V. E. MATULIS, O. A. IVASHKEVICH
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Evidence of the CH···O HydrogenBonding in Imidazolium-Based Ionic Liquids from Far-Infrared Spectroscopy Measurements and DFT Calculations

International Journal of Molecular Sciences, 2021
Annalisa Paolone, Francesco Trequattrini, Adriano Cimini   +2 more
exaly