Concepedia

Can NMR spectroscopy discriminate between NPS amphetamines and cathinones? An evaluation by in silico studies and chemometrics

Caio Henrique Pinke Rodrigues, Vitor B. P. Leite, Aline Thaís Bruni

Chemometrics and Intelligent Laboratory Systems · 2021 · 18 citations · 87 references

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87

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

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

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

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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

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1997 · 14.4K citations · Full text

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The ORCA program system

Frank Neese · Wiley Interdisciplinary Reviews Computational Molecular Science · 2011 · 13.1K citations

, , +17