Density functional studies

Perez-Jordy J M and Becke A D 1995 A density functional study of van der Waals forces rare gas diatomics Chem. Phys. Lett. 233 134... 

Kruger S and Rdsch N 1994 The moderately-large-embedded-cluster method for metal surfaces a density-functional study of atomic adsorption J. Phys. Condens Matters 8149... 

Gronbeck H and Rosen A 1997 Geometric and electronic properties of small vanadium clusters a density functional study J. Chem. Phys. 107 10 620... 

Veliah S, Xiang K H, Pandey R, Redo J M and Newsam J M 1998 Density functional study of chromium oxide dusters structure, bonding, vibrations, and stability Phys. Rev. B 102 1126... 

The first and rate-determining step involves carbon monoxide dissociation from the initial pentacarbonyl carbene complex A to yield the coordinatively unsaturated tetracarbonyl carbene complex B (Scheme 3). The decarbonyla-tion and consequently the benzannulation reaction may be induced thermally, photochemically [2], sonochemically [3], or even under microwave-assisted conditions [4]. A detailed kinetic study by Dotz et al. proved that the initial reaction step proceeds via a reversible dissociative mechanism [5]. More recently, density functional studies on the preactivation scenario by Sola et al. tried to propose alkyne addition as the first step [6],but it was shown that this... 

We have carried out a local density functional study of the interactions... 

Wang, J., Wang, G. and Zhao, J. (2002) Density-functional study of Au (2-20) clusters Lowest-energy structures and electronic properties. Physical Review B -Condensed Matter, 66,035418-1-035418-6. 

Magyar, R.J., Mujica, V., Marquez, M. and Gonzalez, C. (2007) Density-functional study of magnetism in bare Au nanodusters Evidence of permanent size-dependent spin polarization without geometry relaxation. Physical Review B -Condensed Matter, 75,144421-1—144421-7. 

Kruger, S., Stener, M. and Rosch, N. (2001) Relativistic density functional study of gold coated magnetic nickel clusters. Journal of Chemical Physics, 114, 5207-5215. 

Density-functional study of palladium-doped small gold clusters. Physical Review B - Condensed Matter, 67, 115420-1-115420-4. 

Bonacic-Koutecky, V., Burda, J., Mitric, R., Ge, M., Zampella, G. and Fantucci, P. (2002) Density functional study of structural and electronic properties of bimetallic silver - gold clusters Comparison with pure gold and silver clusters./oumol of Chemical Physics, 117, 3120-3131. 

Winkler, B., Pickard, C.J., SegaD, M.D. and Mdman, V. (2001) Density-functional study of charge disordering in Cs2Au(l)Au(lll)Cl6 under pressure. Physical Review B - Condensed Matter, 63, 214103-1-214103-4. 

Dies, R. P., Baran, E. J. A density functional study of some physical properties of carnosine (JV-P-alanyl-L-histidine)./. Mol. Struct. Theochem. 2003, 621, 245-251. 

Koper MTM, van Santen RA. 1999. Interaction of halogens with Hg, Ag and Pt surfaces A density functional study. Surf Sci 422 118-131. 

Bucko T, Hafner J, Benco L. 2005. Adsorption and vibrational spectroscopy of CO on mor-denite ab-initio density-functional study. J Phys Chem B 109 7345-7357. 

Koper MTM, Shubina TE, van Santen RA. 2002. Periodic density functional study of CO and OH adsorption on Pt-Ru alloy surfaces Implications for CO-tolerant fuel cell catalysts. J Phys Chem 106 686. 

Lopez N, Nprskov JK. 2002. Catalytic CO oxidation by a gold nanoparticle A density functional study. J Am Chem Soc 124 11262-11263. 

Barone, V., Orlandini, L., Adamo, C., 1994a, Density Functional Study of Diborane, Dialane, and Digallane ,... 

Basch, H., Mogi, K., Musaev, D. G., Morokuma, K., 1999, Mechanism of the Methane —> Methanol Conversion Reaction Catalyzed by Methane Monooxygenase A Density Functional Study , J. Am. Chem. Soc., 121, 7249. 

Berces, A., Ziegler, T., 1992, The Harmonic Force Field of Benzene. A Local Density Functional Study , J. Chem. Phys., 98, 4793. 

Blanchet, C., Duarte, H. A., Salahub, D. R., 1997, Density Functional Study of Mononitrosyls of First-Row... 

Chandra, A. K., Nguyen, M. T., 1998, A Density Functional Study of Weakly Bound Hydrogen Bonded Complexes , Chem. Phys., 232, 299. 

Civalleri, B., Garrone, E., Ugliengo, P., 1997, Density Functional Study of Hydrogen-Bonded Systems Energetic and Vibrational Features of Some Gas-Phase Adducts of Hydrogen Fluoride , J. Mol. Struct. (Theochem), 419, 227. 

Dejaegere, A. P., Case, D. A., 1998, Density Functional Study of Ribose and Deoxyribose Chemical Shifts , 7. Phys. Chem. A, 102, 5280. 

Florian, J., Johnson, B. G., 1995, Structure, Energetics, and Force Fields of the Cychc Formamide Dimer MP2, Hartree-Fock, and Density Functional Study , J. Phys. Chem., 99, 5899. 

Hirata, S., Iwata, S., 1998, Ab Initio Hartree-Fock and Density Functional Studies on the Structures and Vibrations of an Infinite Hydrogen Fluoride Polymer , J. Phys. Chem A, 102, 8426. 

Johnson, B. G., Gonzales, C. A., Gill, P. M. W., Pople, J. A., 1994, A Density Functional Study of the Simplest Hydrogen Abstraction Reaction. Effect of Self-Interaction Correction , Chem. Phys. Lett., 221, 100. 

Kieninger, M., Suhai, S., 1994, Density Functional Studies on Hydrogen-Bonded Complexes , Int. J. Quant. Chem., 52, 465. 

Kragten, D. D., van Santen, R. A., Lerou, 1999, Density Functional Study of the Palladium Acetate Catalyzed Wacker Reaction in Acetic Acid , J. Phys. Chem. A, 103, 80. 

Meijer, E. J., Spriek, M., 1996, A Density Functional Study of the Intermolecular Interactions of Benzene , J. Chem. Phys., 105, 8684. 

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