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2018

  1. 31- Ab initio molecular dynamics study of the Eley-Rideal reaction of H + Cl-Au(111) -> HCl + Au(111): impact of energy dissipation to surface phonons and electron-hole pairs.

    Zhou LS, Zhou XY, Alducin M, Zhang L, Jiang B, and Guo H.

    Journal of Chemical Physics 148, 014702 (2018).

  2. 32- Short-range density functional correlation within the restricted active space CI method.

    Casanova D.

    Journal of Chemical Physics 148, 124118 (2018).

  3. 33- Two faces of triel bonds in boron trihalide complexes.

    Grabowski SJ.

    Journal of Computational Chemistry 39, 472 (2018).

  4. 34- Reference density trends in the major disciplines.

    Sánchez-Gil S, Gorraiz J, Melero-Fuentes D.

    Journal of Informetrics 12, 42 (2018).

  5. 35- Aluminum's preferential binding site in proteins: sidechain of amino acids versus backbone interactions.

    Mujika JI, Torre GD, Formoso E, Grande-Aztatzi R, Grabowski SJ, Exley C, and Lopez X.

    Journal of Inorganic Biochemistry 181, 111 (2018).

  6. 36- Liquid xenon in nuclear medicine: state-of-the-art and the PETALO approach.

    Ferrario P.

    Journal of Instrumentation 13, C01044 (2018).

  7. 37- Toward multiscale modeling of thin-film growth processes using SLKMC.

    Acharya SR, and Rahman TS.

    Journal of Materials Research 33, (2018).

  8. 38- Analytic second-order energy derivatives in natural orbital functional theory.

    Mitxelena I, and Piris M.

    Journal of Mathematical Chemistry 56, 1445 (2018).

  9. 39- Hydrogen bonds and other interactions as a response to protect doublet/octet electron structure.

    Grabowski SJ.

    Journal of Molecular Modeling 24, 38 (2018).

  10. 40- Revised theoretical model on enantiocontrol in phosphoric acid catalyzed H-transfer hydrogenation of quinoline.

    Pastor J, Rezabal E, Voituriez A, Betzer JF, Marinetti A, and Frison G.

    Journal of Organic Chemistry 83, 2779 (2018).

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