Maxim Fedorov

Professor

  1. Molecular sinkers: x-ray photoemission and atomistic simulations of benzoic acid and benzoate at the aqueous solution/vapor interface

    Ottosson, N., Romanova, A. O., Soderstrom, J., Bjorneholm, O., Ohrwall, G. & Fedorov, M. V. 1 Nov 2012 In : Journal of Physical Chemistry B. 116, 43, p. 13017-13023 7 p.

    Research output: Contribution to journalArticle

  2. First principles calculation of the intrinsic aqueous solubility of crystalline druglike molecules

    Palmer, D., McDonagh, J. L., Mitchell, J. B. O., van Mourik, T. & Fedorov, M. 11 Sep 2012 In : Journal of Chemical Theory and Computation . 8, 9, p. 3322–3337 16 p.

    Research output: Contribution to journalArticle

  3. In silico screening of bioactive molecules using molecular integral equation theory

    Palmer, D. S., Frolov, A. I., Ratkova, E. L. & Fedorov, M. V. 25 Mar 2012 In : Abstracts of papers - American Chemical Society. 243, 385-COMP

    Research output: Contribution to journalMeeting abstract

  4. Heterogeneity of the local structure in sub- and supercritical ammonia: a voronoi polyhedra analysis

    Idrissi, A., Vyalov, I., Kiselev, M., Fedorov, M. V. & Jedlovszky, P. 11 Aug 2011 In : Journal of Physical Chemistry B. 115, 31, p. 9646-9652 7 p.

    Research output: Contribution to journalArticle

  5. Hydration thermodynamics using the reference interaction site model: speed or accuracy?

    Frolov, A. I., Ratkova, E. L., Palmer, D. & Fedorov, M. V. 19 May 2011 In : Journal of Physical Chemistry B. 115, 19, p. 6011-6022 12 p.

    Research output: Contribution to journalArticle

  6. Accurate calculation of the hydration free energies of biologically active molecules using the reference interaction site model

    Palmer, D., Ratkova, E. L., Frolov, A. I., Sergiievskyi, V. P. & Fedorov, M. V. 27 Mar 2011 In : Abstracts of papers - American Chemical Society. 241, p. - 1 p.

    Research output: Contribution to journalSpecial issue

  7. An accurate prediction of hydration free energies by combination of molecular integral equations theory with structural descriptors

    Ratkova, E. L., Chuev, G. N., Sergiievskyi, V. P. & Fedorov, M. V. 23 Sep 2010 In : Journal of Physical Chemistry B. 114, 37, p. 12068-12079 12 p.

    Research output: Contribution to journalArticle

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