Concepedia

Synthesis, molecular structure, spectroscopic investigations and computational study of a potential molecular switch of 2-([1,1’-biphenyl]-4-yl)-2-methyl-6-(4-nitrophenyl)-4-phenyl-1,3 diazabicyclo [3.1.0]hex-3-ene

Ayoub Kanaani, Davood Ajloo, Hamzeh Kiyani, Freshte Shaheri, Majid Amiri

Journal of Chemical Sciences · 2016 · 19 citations · 39 references

Concepts

Computational StudyEngineeringMolecular SwitchPotential Molecular SwitchOrganic ChemistryChemistryHeterocycle ChemistryBiomolecular Engineering

References

39

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 203.9K citations · Full text

Numerical Analysis, Engineering, Machine Learning +19

Efficient pseudopotentials for plane-wave calculations

N. Troullier, José Luı́s Martins · Physical review. B, Condensed matter · 1991 · 15.9K citations

Materials Science, First-principles Norm-conserving Pseudopotentials, Transition Metal Chalcogenides +13

The SIESTA method for<i>ab initio</i>order-<i>N</i>materials simulation

José M. Soler, Emilio Artacho, Julian D. Gale et al. · Journal of Physics Condensed Matter · 2002 · 11.7K citations · Full text

Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations

Krzysztof Woliński, James F. Hinton, Péter Pulay · Journal of the American Chemical Society · 1990 · 6.7K citations

Magnetic Resonance, Altmetric Attention Score, Computational Chemistry +17

cclib: A library for package‐independent computational chemistry algorithms

Noel M. O’Boyle, Adam L. Tenderholt, Karol M. Langner · Journal of Computational Chemistry · 2007 · 6K citations