Concepedia

Composite materials containing chromophores with 3,7-(di)vinylquinoxalinone π-electron bridge doped into PMMA: Atomistic modeling and measurements of quadratic nonlinear optical activity

Olga D. Fominykh, Anastasiya V. Sharipova, Timur I. Burganov, M. A. Smirnov, Tatyana A. Vakhonina, Alina I. Levitskaya, Alfira A. Kadyrova, N. V. Ivanova, Ayrat R. Khamatgalimov, Irek R. Nizameev,

Dyes and Pigments · 2018 · 35 citations · 58 references

DOI

Concepts

References

58

Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations

, , +13

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 100.1K citations

, , +17

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

Yan Zhao, Donald G. Truhlar · Theoretical Chemistry Accounts · 2007 · 30K citations · Full text

, , +17

Natural population analysis

Alan E. Reed, Robert B. Weinstock, Frank Weinhold · The Journal of Chemical Physics · 1985 · 9.8K citations

, , +4

Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions

Yan Zhao, Nathan E. Schultz, Donald G. Truhlar · Journal of Chemical Theory and Computation · 2006 · 3.7K citations

, , +16