Results 261 to 270 of about 1,238,882 (296)

Vibrational spectra and DFT calculations of squalene

Journal of Molecular Structure, 2013
Abstract The isoprenoid compound squalene is a building block molecule for the production of essential cellular molecules such as membrane sterols, has several therapeutic activities including anticancer properties, and has commercial applications for a variety of industries including the production of cosmetics.
Hye Jin Chun, Taylor L. Weiss, Timothy P. Devarenne, Jaan Laane   +3 more
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DFT Calculations of a Metal-TCNE Complex

AIP Conference Proceedings, 2007
For V[TCNE](x) y(solvent) (TCNE = tetracyanoethylene), the first room-temperature molecular magnet, the mechanism for the strong exchange coupling in the family M[TCNE](x) y(solvent) has remained a ...
Corneliu I. Oprea, Alina Damian, Mihai A. Gîrţu   +2 more
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DFT and HF–DFT calculations of quadrupole coupling constants in molecules

Chemical Physics, 2000
Abstract The efficacy of several DFT and HF–DFT methods for the calculation of 14 N quadrupole coupling constants in molecules has been investigated. Valence triple-zeta quality Pople and Dunning correlation consistent type bases were used.
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Crystal structure and DFT calculations of andrographiside

Journal of Molecular Structure, 2010
Abstract Crystal and molecular structure of a labdane diterpenoid glucoside, andrographiside (1) is determined from 2D-NMR and X-ray diffraction data. The 2D-NMR study indicates that the carbohydrate moiety is in β-linkage and the sugar moiety is linked to C-19 of the aglycon.
Saikat Kumar Seth, Sukdeb Banerjee, Tanusree Kar   +2 more
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DFT calculations of the binding energy of metallocenes

Chemical Physics Letters, 1997
As recently reported by Klopper and Luthi, there is a discrepancy between experiment and high-level quantum chemical calculations as to the value of the heterolytic metal–ligand bond disruption enthalpy of ferrocene. Indeed their ab initio calculations lead to a best estimate of 655 kcal/mol, whereas the experimental value is 635 kcal/mol.
Mayor-Lopez, Maria José, Weber, Jacques
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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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