Density functional theory studies

Molecular dynamics and density functional theory studies (see Section IX-2) of the Lennard-Jones 6-12 system determine the interfacial tension for the solid-liquid and solid-vapor interfaces [47-49]. The dimensionless interfacial tension ya /kT, where a is the Lennard-Jones molecular size, increases from about 0.83 for the solid-liquid interface to 2.38 for the solid-vapor at the triple point [49], reflecting the large energy associated with a solid-vapor interface. 

Gronbeck, H. and Broqvist, P. (2005) Comparison of the bonding in Au8 and Cu8 A density functional theory study. Physical Review B - Condensed Matter, 71, 073408-1-073408-4. 

Ge, Q., Song, C. and Wang, L. (2006) A density functional theory study of CO adsorption on Pt—Au nanopartides. Computational Material Science, 35, 247-253. 

Desai SK, Neurock M, Kourtakis K. 2002. A periodic density functional theory study of the dehydrogenation of methanol over Pt(lll). J Phys Chem B 106 2559-2568. 

Shuhina TE, Hartnig C, Koper MTM. 2004. Density functional theory study of the oxidation of CO hy OH on Au(llO) and Pt(lll) surfaces. Phys Chem Chem Phys 6 4215-4221. 

Sidik RA, Anderson AB. 2002. Density functional theory study of O2 electroreduction when bonded to a Pt dual site. J Electroanal Chem 528 69-76. 

Christoffersen E, Liu P, Ruban A, Skriver UL, Nprskov JK. 2001. Anode materials for low temperature fuel cells—A density functional theory study. J Catal 199 123. 

Vassilev P, Koper MTM. 2007. Electrochemical reduction of oxygen on gold surfaces A density functional theory study of intermediates reaction paths. J Phys Chem C 111 2607-2613. 

Devlin, F. J., Stephens, P. J., 1999, Ab Initio Density Functional Theory Study of the Structure and Vibrational... 

Gonzales, L., Mo, O., Yanez, M., Elguerdo, J., 1998a, High Level Ab Initio and Density Functional Theory Studies on Methanol-Water Dimers and Cyclic Methanol(Water)2 Trimer , J. Chem. Phys., 109, 139. 

Kwiatkowski, J. S., Leszczynski, J., 1997, Density Functional Theory Study on Molecular Structure and Vibrational IR Spectra of Isocytosine , Int. J. Quant. Chem., 61, 453. 

Martell, J. M., Goddard, J. D., Eriksson, L. A., 1997, Assessment of Basis Set and Functional Dependencies in Density Functional Theory Studies of Atomization and Reaction Energies , J. Phys. Chem. A, 101, 1927. 

Wheeless, C. J. M., Zhou, X., Liu, R., 1995, Density Functional Theory Study of Vibrational Spectra. 2. Assignment of Fundamental Vibrational Frequencies of Fulvene , J. Phys. Chem., 99, 12488. 

Density functional theory study of aqueous-phase rate acceleration and endo/exo selectivity of the butadiene and acrolein Diels-Alder reaction72 shows that approximately 50% of the rate acceleration and endo/exo selectivity is attributed to hydrogen bonding and the remainder to bulk-phase effects, including enforced hydrophobic interactions and cosolvent effects. This appears to be supported by the experimental results of Engberts where a pseudothermodynamic analysis of the rate acceleration in water relative to 1-propanol and 1-propanol-water mixtures indicates that hydrogen-bond stabilization of the polarized activated complex and the decrease of the hydrophobic surface area of the reactants during the activation process are the two main causes of the rate enhancement in water.13... 

Schneider, W.F., Hass, K.C., Ramprasad, R. et al. (1998) Density functional theory study of transformations of nitrogen oxides catalyzed by Cu-exchanged zeolites, J. Phys. Chem. B, 102, 3692. 

Nowak, M. J., L. Lapinski, J. S. Kwiatkowski, and J. Leszczynski. 1996. Molecular Structure and Infrared Spectra of Adenine—Experimental Matrix Isolation and Density Functional Theory Study of Adenine N-15 Isotopomers. J. Phys. Chem. 100, 3527. 

Huang, Y., Zhong, A., Rong, C., Xiao, X., and Liu, S. 2008. Structure, spectroscopy, and reactivity properties of porphyrin pincers A conceptual density functional theory and time-dependent density functional theory study. J. Phys. Chem. A 112 305-311. 

Y. Ferro, A. Allouche, and V. Kempter, Electron solvation by highly polar molecules Density functional theory study of atomic sodium interaction with water, ammonia, and methanol. J. Chem. Phys. 120, 8683 8691 (2004). 

De Gioia, L., Fantucci, P., Guigliarelli, B. and Bertrand, P. (1999a) Ni-Fe hydrogenases A density functional theory study of active site models. Inorg. Chem., 38, 2658-62. 

Ab initio calculations and density functional theory studies of the gas-phase addition of HF to CH2=CH2 have revealed the possibility of forming trimolecular (two HF and one ethylene) and dimolecular (one FIF and one ethylene) complexes and transition-state structures and of the catalytic effect of the second molecule of the reagent. An energetically favourable pathway was selected on the basis of the computed potential-energy surface for these two reactions. ... 

J. R. Dethlefsen, A. Dossing, and E. D. Hedegard, Electron paramagnetic resonance studies of nitrosyl and thionitrosyl and density functional theory studies of nitride, nitrosyl, thionitrosyl, and selenoni-trosyl complexes of chromium, Inorg. Chem., 49 (2010) 8769-8778. 

A. M. Orendt, S. W. Roberts, and J. D. Rainier, The role of asynchronous bond formation in die diastereoselective epoxidation of cyclic enol ethers A density functional theory study, J. Org. Chem., 71 (2006) 5565-5573. 

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