Density-functional theory applications

Koch, W., Hertwig, R. H., 1998, Density Functional Theory Applications to Transition Metal Problems , in Encyclopedia of Computational Chemistry, Schleyer, P. v. R. (Editor-in-Chief), Wiley, Chichester. 

Adamo, C., and F. Lelj. 1994. Equilibrium solvent effects in the framework of density functional theory. Application to the study of the thermodynamics of some organic and inorganic tautomereic equilibria. Chem. Phys. Lett. 223, 54. 

Density-functional Theory Applications in Computational Medicinal Chemistry... 

Garza J, Nichols JA, Dixon DA (2000) The optimized effective potential and the self-interaction correction in density functional theory Application to molecules, J Chem Phys, 112 7880-7890... 

Berger JA, Snijders JG (2002) Ultranonlocality in time-dependent current-density-functional theory Application to conjugated polymers, Phys. Rev. Lett, 83 694-697... 

Allan, D. A., and M. P. Teter (1987). Nonlocal pseudopotentials in molecular-dynamical density-functional theory application to SiOj. Phys. Rev. Lett. 59, 1136-39. 

L. Bernasconi, M. Sprik, and J. Hutter (2004) Hartree-Fock exchange in time dependent density functional theory Application to charge transfer excitations in solvated molecular systems. Chew,. Phys. Lett. 394, p. 141... 

Porezag D, Frauenheim T, Kohler T, Seifert G, Kaschner R (1995) Construction of tight-binding-like potentials on the basis of density-functional theory application to carbon. Phys RevB 51 12947-12957... 

Minezawa N, Gordon MS (2009) Optimizing conical intersections by spin-flip density functional theory application to ethylene. J Phys Chem A 113 12749-12753... 

Exchange in Time Dependent Density Functional Theory Application to Charge Transfer Excitations in Solvated Molecular Systems. 

Borgis D, Gendre L, Ramirez R Molecular density functional theory application to solvation and electron-transfer thermodynamics in polar solvents, J Phys Chem B... 

Lett., 88, 186401 (2002). Ultranonlocality in Time-Dependent Current-Density-Functional Theory Application to Conjugated Polymers. 

M. Methfessel and M. van Schilfgaarde, Derivation of force theorem in density-functional theory Application to the full-potential LMTO method, Phys. Rev. By vol. 48, no. 7, pp. 4937-4940,... 

Dappe, Y. J., Ortega, J., 8c Flores, F. (2009). Intermolecular interaction in density functional theory Application to carbon nanotubes and fullerenes. Physical Review B, 79,165409. 

The Electronic Structure of Organoactinide Complexes via Relativistic Density Functional Theory Applications to the Actinocene Complexes An(rj -C8H8)2 (An = Th-Am)... 

Basis Sets Correlation Consistent Sets Coupled-cluster Theory Density Functional Theory (DFT), Hartree-Fock (HF), and the Self-consistent Field Density Functional Theory Applications to Transition Metal Problems G2 Theory Metal Complexes MpUer-Plesset Perturbation Theory Transition Metal Chemistry Transition Metals Applications. 

CSM = continuum solvation model COSMO = conductorlike screening model COSMO-RS = generalization of COSMO to real solvents QC = quantum chemical PCM = polarizable continuum model SAS = solvent accessible surface SES = solvent excluding surface NPPA = average number of segments per full atom vdW = van der Waals, VWN = Vosko-Wilk-Nusair functional (see Density Functional Theory Applications to Transition Metal Problems). 

DENSITY FUNCTIONAL THEORY APPLICATIONS TO TRANSITION METAL PROBLEMS 689... 

Density Functional Theory Applications to Transition Metal Problems... 

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