We report the development of a new standard quadrature grid for DFT calculations. Standard Grid 0 (SG-0) is designed to be approximately half as large as, and to provide approximately half the accuracy of, the established SG-1 grid. It is based on MultiExp and Lebedev quadrature for radial and angular coordinates, respectively. We find that SG-0 is typically 50% faster than SG-1 for energy, gra...

In this contribution, we study several monocarbonyl-metal complexes in order to unravel the contribution of relativistic effects to the metal-ligand bond length and complexation energy. Using scalar density functional theory (DFT) constrained space orbital variation (CSOV) energy decomposition analysis supplemented by all-electron four-component DFT computations, we describe the dependency of r...

Fig. S1 shows the cluster models that were employed for the DFT calculations of formation energies for defects at different configurational sites of the MgO (100) surface and in MgO bulk. All the clusters are embedded in a periodic array of point charges at the optimized PBE (pbc) cell parameter. For the surface models the positions of the point charges coincide with the coordinates of a relaxe...

In the title chiral aldimine, C(19)H(17)N, the azomethine group is not fully conjugated with the phenyl substituent: the dihedral angle between phenyl and C(*)-N=C mean planes is ϕ(3) = 23.0 (2)°. Compared with the earlier DFT-B3LYP/6-31 G(d) computations from the literature, the C=N-C(*)-C(naph-thyl) torsion angle, found at ϕ(2) = -118.0 (2)° in the X-ray structure, does not match the angle ca...

0927-0256/$ see front matter 2011 Elsevier B.V. A doi:10.1016/j.commatsci.2011.02.023 ⇑ Corresponding author. Tel.: +1 617 253 1581; fax E-mail address: [email protected] (G. Ceder). The use of high-throughput density functional theory (DFT) calculations to screen for new materials and conduct fundamental research presents an exciting opportunity for materials science and materials innovation. Hig...

The discrete cosine transform (DCT) has a variety of applications in image and speech processing. The idea of the subband{DFT (SB{DFT) [1], [2] is applied in [3] to the DCT. In this paper the basic idea of the SB{DCT is discussed which is based on subband decomposition of the input sequence. Approximation is done by discarding the computations of bands of little energy. The complexity of this f...

Internal rotations of the methyl group in ortho-substituted and 2,6-disubstituted toluenes in their ground state have been investigated by means of various ab initio quantum chemistry methods. Computed barriers at the Hartree-Fock (HF) level using medium sized basis sets agreed reasonably with experimental results in the case of the studied ortho-substituted toluenes. However, this agreement wo...

The photo tautomerisations of ortho-nitrotoluene (oNT) and its methylated derivative ortho-ethylnitrobenzene (oENB) have been studied by means of femtosecond spectroscopy and (TD)-DFT computations. In UV/Vis transient absorption spectroscopy a band peaking at 400 nm is seen to rise in a bi-modal manner with time constants of 1-10 ps and 1500 ps. Femtosecond stimulated Raman experiments clearly ...

Abstract The structure–activity relationship studied by DFT calculations and contacted with practical antimicrobial results for compounds 1–4 is discussed in detail. In light of this have been using DFT/B3LYB/6-311++G (d,p) at the level theory, geometrical parameters, bond lengths angles discussed. quantum mechanical showed that presence phosphorus sulfur atoms changed planarity parent compound...

The nature of chemical bonds of ruthenium(Ru)-quinine(Q) complexes, mononuclear [Ru(trpy)(3,5-t-Bu(2)Q)(OH(2))](ClO(4))(2) (trpy = 2,2':6',2''-terpyridine, 3,5-di-tert-butyl-1,2-benzoquinone) (1), and binuclear [Ru(2)(btpyan)(3,6-di-Bu(2)Q)(2)(OH(2))](2+) (btpyan = 1,8-bis(2,2':6',2''-terpyrid-4'-yl)anthracene, 3,6-t-Bu(2)Q = 3,6-di-tert-butyl-1,2-benzoquinone) (2), has been investigated by bro...