Concepedia

Theoretical study on reaction mechanism of thermal decomposition of dialkyl peroxides

Yuqing Ni, Yong Pan, Jiandu Zhang, Xiaochen Gu, Xuhai Pan, Juncheng Jiang, Qingsheng Wang

Computational and Theoretical Chemistry · 2018 · 15 citations · 23 references

DOI

Concepts

References

23

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

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

, , +13

VMD: Visual molecular dynamics

William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations

, , +12

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu, Feiwu Chen · Journal of Computational Chemistry · 2011 · 43K citations

, , +15

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

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

Florian Weigend, Reinhart Ahlrichs · Physical Chemistry Chemical Physics · 2005 · 29.9K citations

, , +15