The problem of constructing an orthogonal set of eigenvectors for a DFT matrix is well studied. An elegant solution is mentioned by Matveev in [1]. In this paper, we present a distilled form of his solution including some steps unexplained in his paper, along with correction of typos and errors using more consistent notation. Then we compare the computational complexity of his method with the m...

Title of Document: THEORETICAL AND EXPERIMENTAL INVESTIGATIONS OF HIGH SPIN IONIC INTERMEDIATES Arthur Henry Winter, Doctor of Philosophy, 2007 Directed By: Professor Daniel E. Falvey, Department of Chemistry & Biochemistry In order to identify high-spin organic intermediates that could potentially be used as building blocks for the construction of high-spin organic ferromagnets, density functi...

the present work reports the detailed b3lyp/6-311++g(d,p) study of most stable transand cisconfigurations photoisomerization in the core system of computational photochemistry-the 5,5'-disubstituted-1,1'-azobis (tetrazole) molecules. all computations were carried out in gas phase attemperature 293.15 k and pressure 1 atm. firstly; the potential energy surface (pes) of the groundstate ...

Submitted for the MAR13 Meeting of The American Physical Society The failure of DFT computations for a stepped-substratesupported monatomic highly-correlated wire system1 NADER ZAKI, RICHARD M. OSGOOD, ANDREW J. MILLIS, CHRIS A. MARIANETTI, Columbia University — The ab-initio method, density functional theory (DFT), has been immensely successful in its ability to predict physical properties of ...

The accuracy of non-local van der Waals density functional [1] is tested for the thermochemical properties of 1200+ atoms and molecules in the GMTKN30 database. Five (hybrid)GGA functionals are augmented by the non-local (NL) part of the VV10 functional. The widely used atom-pair wise dispersion correction DFT-D3 [2] is considered for comparison. The addition of the NL dispersion energy definit...

The study examined surface adsorption of fullerene C60 with anticancer drug procarbazine in gas and solvent (water) phases using the DFT method. In doing so, the structure of the procarbazine, fullerene and their derivatives were first geometrically optimized in three different configurations with a base set of 6-31 g * and B3LYP hybrid functions. Then, IR calculations, frontier molecular orbit...

Reexamination of the co-pyrolysis reactions B2Cl4 with C2Cl4 at 350 °C and B2Br4 CBr4 300 in vacuo confirmed carboranes C2B5Cl7 (1), C2B7Cl9 (2), C2B5Br7 (3) as low-yield products. While 1 only could be concentrated by repeated vacuum fractionation, 2 3 now isolated from conglomerate mixtures for a full spectroscopic characterization compounds were verified their geometries detailed DFT computa...

Application of the geometry (HOMA, EN, GEO) and magnetism based (NICS, NICS(1)) indices of aromaticity to optimised geometry of the ring in 12 meta – and 12 para – substituted benzoic acids and their anions by use of DFT computations at B3LYP/6-311+G(d,p) level has shown a very low substituent effect on the π-electron delocalisation. This resembles (qualitatively) the resistance of benzene (and...

2,5-Di(hetero)arylfurans are readily accessible in a pseudo five-component reaction via a Sonogashira-Glaser coupling sequence followed by a superbase-mediated (KOH/DMSO) cyclization in a consecutive one-pot fashion. Besides the straightforward synthesis of natural products and biologically active molecules all representatives are particularly interesting due to their bright blue luminescence w...

3,7-Diaminophenothiazine derivatives are readily synthesized via two-fold Buchwald-Hartwig coupling of 10-hexyl 3,7-dibromo-10H-phenothiazine with a series of primary and secondary anilines and amines. All derivatives possess two reversible oxidations at low potentials with remarkable semiquinone formation constants. The electronic structure of this novel class of phenothiazinyl-oligoanilines i...