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2018
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).
32- Short-range density functional correlation within the restricted active space CI method.
Casanova D.
Journal of Chemical Physics 148, 124118 (2018).
33- Two faces of triel bonds in boron trihalide complexes.
Grabowski SJ.
Journal of Computational Chemistry 39, 472 (2018).
34- Reference density trends in the major disciplines.
Sánchez-Gil S, Gorraiz J, Melero-Fuentes D.
Journal of Informetrics 12, 42 (2018).
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).
36- Liquid xenon in nuclear medicine: state-of-the-art and the PETALO approach.
Ferrario P.
Journal of Instrumentation 13, C01044 (2018).
37- Toward multiscale modeling of thin-film growth processes using SLKMC.
Acharya SR, and Rahman TS.
Journal of Materials Research 33, (2018).
38- Analytic second-order energy derivatives in natural orbital functional theory.
Mitxelena I, and Piris M.
Journal of Mathematical Chemistry 56, 1445 (2018).
39- Hydrogen bonds and other interactions as a response to protect doublet/octet electron structure.
Grabowski SJ.
Journal of Molecular Modeling 24, 38 (2018).
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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