Density functionals noncovalent interactions

Conceptual Density Functional Theory Toward an Alternative Understanding of Noncovalent Interactions... 

Y. Zhao and D. G. Truhlar, Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions, J. Phys. Chem. A 108 (2004), 6908. 

P. Jurecka, P. Hobza, D.R. Salahub, Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations. J. Comput. Chem. 28, 555-569 (2007)... 

Zhao Y, Truhlar DG (2004) Hybrid meta density functional theory methods for thermochemistry, thermochemical kinetics, and noncovalent interactions The MPW1B95 and MPWB1K models and comparative assessments for hydrogen bonding and van der Waals interactions, J Phys Chem A, 108 6908-6918... 

Density functional theory (DFT) calculations of two types of push-pull chromophores built around thiophene-based 7t-conjugating spacers rigidified by either covalent bonds or noncovalent intramolecular interactions (Figure 6) have been carried out to assign the relevant electronic and vibrational features and to derive useful information about the molecular structure of these NLO-phores <2003CEJ3670>. 

Zhao, Y Schultz, N. E. Truhlar, D. G. Design of density functionals by combining the method of constraint satisfaction with parametrization for thermochemistry, thermochemical kinetics, and noncovalent interactions, 7. Chem. Theory Comput. 2006, 2, 364-382. 

Zhao, Y Truhlar, D. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements two new functionals and systematic testing of four M06-class functionals and 12 other functionals, Theor. Chem. Acc. 2008,120, 215-241. 

Goerigk L, Grimme S (2011) A thorough benchmark of density functional methods for general main group thermochemistry kinetics and noncovalent interactions. Phys Chem Chem Phys 13 6670-6688... 

Goerigk L, Grimme S (2010) A general database for main group thermochemistry kinetics and noncovalent interactions—assessment of common and reparameterized (meta-)GGA density functionals. J Chem Theory Comput 6 107-126... 

Burns, L. A., Vazquez-Mayagoitia, A, Sumpter, B. G., and Sherrill, C. D. (2011). Density-functional approaches to noncovalent interactions A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals,/ Chem. Phys. 134, p. 084107, doi 10.1063/1.3545971. 

Grafova, L., Pitonak, M., Rezac, J., and Hobza, P. [2010], Comparative study of selected wave function and density functional methods for noncovalent interaction energy calculations using the extended S22 data set,/. Chem. Theory Comput. 6, pp. 2365-2376, doi 10.1021/ctl002253. 

Goerigk, L, Grimme, S. (2009). A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions Assessment of Common and Reparameterized (Meta-)Gga Density Functionals, /. Chem. Theory Comp., 6,107-126. 

Zhao Y, Truhlar DG (2006) A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions. J Chem Phys 125(194101) 1-18... 

Hujo W, Grimme S (2011) Performance of the van der Waals density functional WIO and (hybrid) GGA variants for thermochemistry and noncovalent interactions. J Chem Theory Comput 7 3866-3871... 

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