Concepedia

Adsorption of sulfur mustard on the transition metals (TM = Ti2+, Cr2+, Fe2+, Co2+, Ni2+, Cu2+, Zn2+) porphyrins induced in carbon nanocone (TM-PCNC): Insight from DFT calculation

Ahmad Saeed Hessen, Nahed Mahmood Ahmed Alsultany, Hala Bahir, A. Husein Adthab, Somayeh Soleimani‐Amiri, Sheida Ahmadi, Esmail Vessally, Azadeh Khanmohammadi

Journal of Molecular Graphics and Modelling · 2024 · 11 citations · 30 references

DOI

Concepts

References

30

Multiwfn: A multifunctional wavefunction analyzer

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

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The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

Samuel Francis Boys, Fernando Bernardi · Molecular Physics · 1970 · 22K citations

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Update of the AIM2000‐Program for atoms in molecules

Friedrich Biegler‐König, Jens Schönbohm · Journal of Computational Chemistry · 2002 · 720 citations

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Nucleophilic or Electrophilic Phosphinidene Complexes ML<i><sub>n</sub></i>PH; What Makes the Difference?

Andreas W. Ehlers, Evert Jan Baerends, Koop Lammertsma · Journal of the American Chemical Society · 2002 · 122 citations

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