Concepedia

DFT study of third-order nonlinear susceptibility of a chalcone crystal

Clodoaldo Valverde, Francisco A. P. Osório, Tertius L. Fonseca, B. Baseia

Chemical Physics Letters · 2018 · 56 citations · 33 references

DOI

Concepts

References

33

Determining atom‐centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis

Curt M. Breneman, Kenneth B. Wiberg · Journal of Computational Chemistry · 1990 · 4.8K citations

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Assessment of Conventional Density Functional Schemes for Computing the Dipole Moment and (Hyper)polarizabilities of Push−Pull π-Conjugated Systems

Benoı̂t Champagne, Éric A. Perpète, Denis Jacquemin et al. · The Journal of Physical Chemistry A · 2000 · 523 citations

, , +15

Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An <i>ab initio</i> investigation of polyacetylene chains

Benoı̂t Champagne, Éric A. Perpète, S. J. A. van Gisbergen et al. · The Journal of Chemical Physics · 1998 · 478 citations · Full text

, , +17

Electric Field Dependence of the Exchange-Correlation Potential in Molecular Chains

S. J. A. van Gisbergen, P. R. T. Schipper, O. V. Gritsenko et al. · Physical Review Letters · 1999 · 361 citations · Full text

, , +15

On the accurate calculation of polarizabilities and second hyperpolarizabilities of polyacetylene oligomer chains using the CAM-B3LYP density functional

Peter A. Limacher, Kurt V. Mikkelsen, Hans Peter Lüthi · The Journal of Chemical Physics · 2009 · 287 citations

, , +17