Computational Chemistry

(Steven Felgate) #1

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Added in press:



  1. Explicit and implicit solvation, benzylic organolithiums. Deora N, Carlier PR, J Org Chem,
    (2010), 75:1061

  2. Molecules on a solvent surface (interface),insolution versus “on” solution. Thomas LL,
    Tirado-Rives J, Jorgenson WL, J Am Chem Soc, (2010), 132:3097

  3. (a) pKa prediction: Methodology based on comparing calculated deprotonation energies with
    experiment for a training set of 34 molecules. Zhang S, Baker J, Pulay P, J Phys Chem A,
    (2010), 114:425. (b) pKa prediction: Application of (a) to organic acids. Zhang S, Baker J,
    Pulay P, J Phys Chem A, (2010), 114:432

  4. Book: Solomon EI, Scott RA, King RB (2009) Computational inorganic and bioinorganic
    chemistry. Wiley, Chichester. Review of book: Cundari TR, J Am Chem Soc, (2010),
    132:7557

  5. Detailed discussion of electronic structures of the transition elements. Schwarz WHE, J
    Chem Educ, (2010), 87:444

  6. Review of computational organometallic and transition metal chemistry. Lin Z, Acc Chem
    Res, (2010), 43:602

  7. Quantum simulation of the Dirac equation using a trapped ion throws light on some peculiar
    effects. Gerritsma R, Kirchmair G, Z€ahringer F, Solano E, Blatt R, Roos CF, Nature, (2010),
    463:68

  8. (a) Calculations on actinides, handling correlation, relativity, solvation, spinorbit coupling;
    various functionals. Schreckenbach G, Shamov GA, Acc Chem Res, (2010), 43:19.


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