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DFT Calculations of a Metal-TCNE Complex
AIP Conference Proceedings, 2007For 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 +2 more
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DFT and HF–DFT calculations of quadrupole coupling constants in molecules
Chemical Physics, 2000Abstract 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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DFT Calculation of Glycine with Methanols Clusters
Chinese Journal of Chemical Physics, 2009Density functional theory (DFT) calculations are reported for the structures of neutral and zwitterionic glycine-(CH3OH)n where n = 16. Initial geometries of the clusters of neutral and zwitterionic glycine with 16 methanol molecules are fully optimized at B3LYP/631+G* level of theory.
Hao Zou, Yong-jun Hu, Da Xing
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DFT CALCULATIONS OF BENZOISOXAZOLE DERIVATIVES
2019In 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 +2 more
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Crystal structure and DFT calculations of andrographiside
Journal of Molecular Structure, 2010Abstract 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 +2 more
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DFT calculations of the binding energy of metallocenes
Chemical Physics Letters, 1997As 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 solids with LAPW and WIEN2k
Journal of Solid State Chemistry, 2003Abstract 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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Mixed-Basis Scheme for DFT Calculations
1995A 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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Excitation energy calculations with TD-DFT
2005Der 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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Fast Algorithms For Calculating The Dft
IEEE South African Symposium on Communications and Signal Processing, 2005H.C. Kotze, J.J.D. van Schalkwyk
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