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Zlatko Bacic

Professor of Chemistry

    1980 …2020

    Research output per year

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    Research Output

    2020
    2019
    Open Access

    The Endofullerene HF@C60: Inelastic Neutron Scattering Spectra from Quantum Simulations and Experiment, Validity of the Selection Rule, and Symmetry Breaking

    Xu, M., Felker, P. M., Mamone, S., Horsewill, A. J., Rols, S., Whitby, R. J. & Bačić, Z., Sep 19 2019, In : Journal of Physical Chemistry Letters. 10, 18, p. 5365-5371 7 p.

    Research output: Contribution to journalArticle

    2018

    Effects of symmetry breaking on the translation-rotation eigenstates of H2, HF, and H2O inside the fullerene C60

    Bačić, Z., Vlček, V., Neuhauser, D. & Felker, P. M., Jan 1 2018, In : Faraday discussions. 212, p. 547-567 21 p.

    Research output: Contribution to journalArticle

    Molecules in confinement in clusters, quantum solvents and matrices: general discussion

    Bacic, Z., Benoit, D., Biczysko, M., Bowman, J., Bradforth, S., Burd, T., Chambaud, G., Clary, D., Crépin, C., Dracinsky, M., Felker, P., Fischer, I., Gianturco, F., Hochlaf, M., Kouril, K., Kratochvilova, I., Liu, C. M., McCoy, A., Miyazaki, J., Mouhib, H. & 6 others, Richardson, J., Slaviček, P., Stoecklin, T., Szalewicz, K., van der Avoird, A. & Zehnacker-Rentien, A., Dec 13 2018, In : Faraday discussions. 212, p. 569-601 33 p.

    Research output: Contribution to journalArticle

    Precise characterisation of isolated molecules: general discussion

    Bacic, Z., Benoit, D., Besemer, M., Bowman, J., Bradforth, S., Clary, D., Donovan, R., Fischer, I., Gianturco, F., Hochlaf, M., Houston, P., Knowles, P., Leone, S., Linguerri, R., Manthe, U., McCoy, A. B., Petersen, J., Richardson, J., Shan, X., Slavíček, P. & 6 others, Stoecklin, T., Szalewicz, K., van der Avoird, A., Wester, R., Worth, G. & Zehnacker-Rentien, A., Dec 13 2018, In : Faraday discussions. 212, p. 137-155 19 p.

    Research output: Contribution to journalArticle

    The effect of the condensed-phase environment on the vibrational frequency shift of a hydrogen molecule inside clathrate hydrates

    Powers, A., Scribano, Y., Lauvergnat, D., Mebe, E., Benoit, D. M. & Bačić, Z., Apr 14 2018, In : Journal of Chemical Physics. 148, 14, 144304.

    Research output: Contribution to journalArticle

    2017

    Accurate quantum calculations of translation-rotation eigenstates in electric-dipole-coupled H2O@C60 assemblies

    Felker, P. M. & Bačić, Z., Sep 1 2017, In : Chemical Physics Letters. 683, p. 172-178 7 p.

    Research output: Contribution to journalArticle

    Electric-dipole-coupled H2O@C60 dimer: Translation-rotation eigenstates from twelve-dimensional quantum calculations

    Felker, P. M. & Bačić, Z., Feb 28 2017, In : Journal of Chemical Physics. 146, 8, 084303.

    Research output: Contribution to journalArticle

    Explaining the symmetry breaking observed in the endofullerenes H2@C60, HF@C60, and H2O@C60

    Felker, P. M., Vlček, V., Hietanen, I., Fitzgerald, S., Neuhauser, D. & Bačić, Z., Jan 1 2017, In : Physical Chemistry Chemical Physics. 19, 46, p. 31274-31283 10 p.

    Research output: Contribution to journalArticle

    2016

    Communication: Quantum six-dimensional calculations of the coupled translation-rotation eigenstates of H2O@C60

    Felker, P. M. & Bačić, Z., May 28 2016, In : Journal of Chemical Physics. 144, 20, 201101.

    Research output: Contribution to journalArticle

    Impact of the Condensed-Phase Environment on the Translation-Rotation Eigenstates and Spectra of a Hydrogen Molecule in Clathrate Hydrates

    Powers, A., Marsalek, O., Xu, M., Ulivi, L., Colognesi, D., Tuckerman, M. E. & Bačić, Z., Jan 21 2016, In : Journal of Physical Chemistry Letters. 7, 2, p. 308-313 6 p.

    Research output: Contribution to journalArticle

    Translation-rotation states of H2 in C60: New insights from a perturbation-theory treatment

    Felker, P. M. & Bačić, Z., Aug 28 2016, In : Journal of Chemical Physics. 145, 8, 084310.

    Research output: Contribution to journalArticle

    2015
    2014

    Confirming a Predicted Selection Rule in Inelastic Neutron Scattering Spectroscopy: The Quantum Translator-Rotator H2 Entrapped Inside C60

    Xu, M., Jiménez-Ruiz, M., Johnson, M. R., Rols, S., Ye, S., Carravetta, M., Denning, M. S., Lei, X., Bačić, Z. & Horsewill, A. J., Sep 17 2014, In : Physical Review Letters. 113, 12, 123001.

    Research output: Contribution to journalArticle

    Efficient calculation of free energy differences associated with isotopic substitution using path-integral molecular dynamics

    Marsalek, O., Chen, P. Y., Dupuis, R., Benoit, M., Méheut, M., Bačić, Z. & Tuckerman, M. E., Apr 8 2014, In : Journal of chemical theory and computation. 10, 4, p. 1440-1453 14 p.

    Research output: Contribution to journalArticle

    The HD molecule in small and medium cages of clathrate hydrates: Quantum dynamics studied by neutron scattering measurements and computation

    Colognesi, D., Powers, A., Celli, M., Xu, M., Bačić, Z. & Ulivi, L., Oct 7 2014, In : Journal of Chemical Physics. 141, 13, 134501.

    Research output: Contribution to journalArticle

    The von Neumann basis in non-Cartesian coordinates: Application to floppy triatomic molecules

    Shimshovitz, A., Bačić, Z. & Tannor, D. J., Dec 21 2014, In : Journal of Chemical Physics. 141, 23, 234106.

    Research output: Contribution to journalArticle

    2013

    Experimental inelastic neutron scattering spectrum of hydrogen hexagonal clathrate-hydrate compared with rigorous quantum simulations

    Celli, M., Powers, A., Colognesi, D., Xu, M., Bačić, Z. & Ulivi, L., Oct 28 2013, In : Journal of Chemical Physics. 139, 16, 164507.

    Research output: Contribution to journalArticle

    H2 in solid C60: Coupled translation-rotation eigenstates in the octahedral interstitial site from quantum five-dimensional calculations

    Ye, S., Xu, M., Fitzgerald, S., Tchernyshyov, K. & Bačić, Z., Jun 28 2013, In : Journal of Chemical Physics. 138, 24, 244707.

    Research output: Contribution to journalArticle

    Inelastic neutron scattering spectrum of H2@C60 and its temperature dependence decoded using rigorous quantum calculations and a new selection rule

    Xu, M., Ye, S., Powers, A., Lawler, R., Turro, N. J. & Bačić, Z., Aug 14 2013, In : Journal of Chemical Physics. 139, 6, 064309.

    Research output: Contribution to journalArticle

    Infrared spectroscopy of small-molecule endofullerenes

    Room, T., Peedu, L., Ge, M., Hüvonen, D., Nagel, U., Ye, S., Xu, M., Bačic, Z., Mamone, S., Levitt, M. H., Carravetta, M., Chen, J. Y. C., Lei, X., Turro, N. J., Murata, Y. & Komatsu, K., Sep 13 2013, In : Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences. 371, 1998, 20110631.

    Research output: Contribution to journalArticle

    Neutron scattering measurements and computation of the quantum dynamics of hydrogen molecules trapped in the small and large cages of clathrate hydrates

    Colognesi, D., Celli, M., Ulivi, L., Xu, M. & Bačić, Z., Aug 15 2013, In : Journal of Physical Chemistry A. 117, 32, p. 7314-7326 13 p.

    Research output: Contribution to journalArticle

    2012

    Hydrogen adsorbed in a metal organic framework-5: Coupled translation-rotation eigenstates from quantum five-dimensional calculations

    Matanović, I., Belof, J. L., Space, B., Sillar, K., Sauer, J., Eckert, J. & Bacić, Z., Jul 7 2012, In : Journal of Chemical Physics. 137, 1, 014701.

    Research output: Contribution to journalArticle

    2011

    Theory and spectroscopy of an incarcerated quantum rotor: The infrared spectroscopy, inelastic neutron scattering and nuclear magnetic resonance of H2@C60 at cryogenic temperature

    Mamone, S., Chen, J. Y. C., Bhattacharyya, R., Levitt, M. H., Lawler, R. G., Horsewill, A. J., Rõõm, T., Bačić, Z. & Turro, N. J., Apr 1 2011, In : Coordination Chemistry Reviews. 255, 7-8, p. 938-948 11 p.

    Research output: Contribution to journalReview article

    2010

    Hydrogen molecules inside fullerene C70: Quantum dynamics, energetics, maximum occupancy, and comparison with C60

    Sebastianelli, F., Xu, M., Baĉić, Z., Lawler, R. & Turro, N. J., Jul 21 2010, In : Journal of the American Chemical Society. 132, 28, p. 9826-9832 7 p.

    Research output: Contribution to journalArticle

    2009

    Coupled translation-rotation eigenstates of H2 in C60 and C70 on the spectroscopically optimized interaction potential: Effects of cage anisotropy on the energy level structure and assignments

    Xu, M., Sebastianelli, F., Gibbons, B. R., Bačić, Z., Lawler, R. & Turro, N. J., Jun 25 2009, In : Journal of Chemical Physics. 130, 22, 224306.

    Research output: Contribution to journalArticle

    Methane molecule confined in the small and large cages of structure i clathrate hydrate: Quantum six-dimensional calculations of the coupled translation-rotation eigenstates

    Matanović, I., Xu, M., Moskowitz, J. W., Eckert, J. & Bačić, Z., Dec 28 2009, In : Journal of Chemical Physics. 131, 22, 224308.

    Research output: Contribution to journalArticle

    2008

    H2, HD, and D2 inside C60: Coupled translation-rotation eigenstates of the endohedral molecules from quantum five-dimensional calculations

    Xu, M., Sebastianelli, F., Bačić, Z., Lawler, R. & Turro, N. J., Aug 25 2008, In : Journal of Chemical Physics. 129, 6, 064313.

    Research output: Contribution to journalArticle

    Quantum dynamics of coupled translational and rotational motions of H2 inside C60

    Xu, M., Sebastianelli, F., Bačić, Z., Lawler, R. & Turro, N. J., Jan 16 2008, In : Journal of Chemical Physics. 128, 1, 011101.

    Research output: Contribution to journalArticle

    2007

    Hydrogen molecule in the small dodecahedral cage of a clathrate hydrate: Quantum translation-rotation dynamics at higher excitation energies

    Xu, M., Sebastianelli, F. & Bačić, Z., Dec 13 2007, In : Journal of Physical Chemistry A. 111, 49, p. 12763-12771 9 p.

    Research output: Contribution to journalArticle

    Hydrogen molecules in the small dodecahedral cage of a clathrate hydrate: Quantum translation-rotation dynamics of the confined molecules

    Sebastianelli, F., Xu, M., Elmatad, Y. S., Moskowitz, J. W. & Bačić, Z., May 24 2007, In : Journal of Physical Chemistry C. 111, 6, p. 2497-2504 8 p.

    Research output: Contribution to journalArticle

    One and two hydrogen molecules in the large cage of the structure II clathrate hydrate: Quantum translation-rotation dynamics close to the cage wall

    Sebastianelli, F., Xu, M., Kanan, D. K. & Bačić, Z., Jul 19 2007, In : Journal of Physical Chemistry A. 111, 28, p. 6115-6121 7 p.

    Research output: Contribution to journalArticle

    2006

    HF in clusters of molecular hydrogen: II. Quantum solvation by H 2 isotopomers, cluster rigidity, and comparison with CO-doped parahydrogen clusters

    Sebastianelli, F., Elmatad, Y. S., Jiang, H. & Bačić, Z., Nov 6 2006, In : Journal of Chemical Physics. 125, 16, 164313.

    Research output: Contribution to journalArticle