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Radical⋯radical chalcogen bonds: CSD analysis and DFT calculations
Physical Chemistry Chemical Physics, 2020A search in the Cambridge Structural Database and theoretical calculations (UPBE0-D3/def2-TZVP level of theory) show the existence and relevance of substituent effects on the strength of radical⋯radical chalcogen bonding interactions.
Bartomeu Galmés +4 more
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13C CPMAS NMR and DFT calculations of anthocyanidins
Solid State Nuclear Magnetic Resonance, 2008Anthocyanidins, red dyes from flower petals and fruits, are beneficial to human health. They attract considerable attention owing to their strong antioxidant and radical scavenging properties, however they are unstable in solution and available in small amounts only.
M, Wolniak, I, Wawer
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Whither the density in DFT calculations?
Science, 2017Theoretical Chemistry The continuing development of density functional theory (DFT) has greatly expanded the size and complexity of molecules amenable to computationally tractable simulation. The conventional metric of success for new functionals has been the accuracy of their calculated energies.
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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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Excitation energy calculations with TD-DFT
2005Der rechnerische Aufwand von quantenmechanischen Berechnungen der Materiestruktur skaliert mit der Potenz der berucksichtigten Teilchen. Die Dichtefunktionaltheorie (DFT) benutzt als grundlegende Variable die elektronische Dichte statt der Wellenfunktion, was die Anzahl der Freiheitsgrade auf drei beschrankt.
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Dispersion-corrected DFT calculations on C60-porphyrin complexes
Physical Chemistry Chemical Physics, 2009The quality of the newly added, empirical dispersion correction in density functional theory (DFT) calculations is examined for several supramolecular complexes of fullerene (C(60)) with free-base and metal porphyrins (Por). The benzene dimer (C(6)H(6))(2), naphthalene dimer (C(10)H(8))(2), and anthracene dimer (C(14)H(10))(2) were also included in the
Meng-Sheng, Liao +2 more
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DFT Calculation of NMR CSA Tensors
2004Density 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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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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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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DFT CALCULATIONS OF COPPER CLUSTERS
Physics, Chemistry and Application of Nanostructures, 2003V. E. MATULIS, O. A. IVASHKEVICH
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