Computational Chemistry

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Added in Press



  1. Book: Chattaraj PK (ed) (2009) Chemical reactivity theory. CRC press, Boca Raton, FL.
    Historical account by Parr, then theoretical development of electron density properties and
    reactivity indexes. Review of book: Hackett JC (2010) J Am Chem Soc 132:7558

  2. Book: Sholl D, Steckel JA (2009) Density functional theory. A practical introduction. Wiley,
    Hoboken. Useful introduction with practical examples. Review of book: Jungwirth P (2010)
    Angew Chem Int Ed Engl 49:485

  3. Theophilou AK (2010) DFT without functional derivatives, a suggested approach. J Mol
    Struct (Theochem) 943:42

  4. Li Y, Lu D, Nguye H-V, Galli G (2010) DFT and weak interactions, the EXX/RPA approach.
    J Phys Chem A 114:1944

  5. Bader RFW (2010) Historical and conceptual review of the electron density function. J Mol
    Struct (Theochem) 943:2

  6. Fuentealba P, David J, Guerra D (2010) Are DFT parameters thermodynamic or kinetic?
    Conclusion: “A combination of both depending on the type of reaction”. J Mol Struct
    (Theochem) 943:127


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