References for Density Functional Theory Books A chemist's guide to Density Functional Theory W. Koch, M.C. Holthausen Wiley-VCH, Weinheim, 2000 Density Functional Theory R.M. Dreizler, E.K.U. Gross Plenum Press, New York, 1995 Density Functional Theory for atoms and molecules R.G. Parr, W. Yang Oxford Univ. Press, New York, 1989 References most popular DFT functionals Listed as part of the DFT-poll 2011 Articles Dispersion Corrections Essential for the Study of Chemical Reactivity in Fullerenes S. Osuna, M. Swart and M. Solà J. Phys. Chem. A 2011, 115, 3491-3496: [abstract] Inter- and intramolecular dispersion interactions M. Swart, M. Solà and F.M. Bickelhaupt J. Comput. Chem. 2011, 32, 1117-1127: [abstract] Nuclear shieldings with the SSB-D functional Ll. Armangué, M. Solà and M. Swart J. Phys. Chem. A 2011, 115, 1250-1256: [abstract] Density Functional Calculations of E2 and SN2 Reactions: Effects of the Choice of Method, Algorithm and Numerical Accuracy M. Swart, M. Solà and F.M. Bickelhaupt J. Chem. Theory Comput. 2010, 6, 3145-3152: [abstract] A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu S. Grimme, J. Antony, S. Ehrlich, H. Krieg J. Chem. Phys. 2010, 132, 154104 [abstract] A new all-round DFT functional based on spin states and SN2 barriers M. Swart, M. Solà and F.M. Bickelhaupt J. Chem. Phys. 2009, 131, 094103: [abstract] Accurate spin-state energies for iron complexes M. Swart J. Chem. Theory Comput. 2008, 4, 2057-2066: [abstract] Energy Landscapes of Nucleophilic Substitution Reactions: A Comparison of Density Functional Theory and Coupled Cluster Methods M. Swart, M. Solà, F.M. Bickelhaupt J. Comput. Chem. 2007, 28, 1551-1560 [abstract] [supp.info] Semiempirical GGA-type density functional constructed with a long-range dispersion correction S. Grimme J. Comput. Chem. 2006, 27, 1787-1799 [abstract] Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits J.P. Perdew, A. Ruzsinszky, J. Tao, V.N. Staroverov, G.E. Scuseria, G.I. Csonka J. Chem. Phys. 2005, 123, 062201 [abstract] Validation of exchange-correlation functionals for spin states of iron-complexes M. Swart, A.R. Groenhof, A.W. Ehlers, K. Lammertsma J. Phys. Chem. A 2004, 108, 5479-5483 [abstract] [supp.info] Performance of the OPBE exchange-correlation functional M. Swart, A.W. Ehlers, K. Lammertsma Mol. Phys. 2004, 102, 2467-2474 [abstract] Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes V.N. Staroverova, G.E. Scuseria, J. Tao, J.P. Perdew J. Chem. Phys. 2003, 119, 12129-12137 [abstract] Molecular and Solid-State Tests of Density Functional Approximations: LSD, GGAs, and Meta-GGAs S. Kurth, J.P. Perdew, P. Blaha Int. J. Quant. Chem. 1999, 75, 889-909 [abstract] Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields (original B3LYP paper) P. J. Stephens, F. J. Devlin, C. F. Chabalowski, M. J. Frisch J. Phys. Chem. 1994, 98, 11623-11627 [abstract] Density-functional thermochemistry. III. The role of exact exchange (original hybrids paper) A.D. Becke J. Chem. Phys. 1993, 98, 5648-5652 [abstract]