Bacic, Zlatko - New York University - Department of Chemistry

个人简介

B.S. University of Zagreb; Ph.D. University of Utah; Postdoc. Max-Planck-Institut für Strömungsforschung, Hebrew University of Jerusalem, University of Chicago, and Los Alamos National Laboratory

研究领域

Theoretical and computational chemistry: Quantum treatment of the dynamics and spectroscopy of molecules in nanoporous materials and on solid surfaces, vibrational spectra of fluxional molecular systems of biological interest, and weakly bound molecular clusters. Professor Bacic's group has been developing computational methods for a rigorous treatment of the quantum dynamics and spectroscopy of a wide range of most challenging floppy polyatomic molecules and weakly bound molecular clusters, intractable for conventional bound-state approaches. These novel methods allow accurate prediction of the vibration-rotation levels, tunneling splittings, and spectral shifts of small hydrogen-bonded clusters such as (HF)2, (HCl)2, (H2O)3, and (H2O)4, as well as of molecule-doped van der Waals heteroclusters, e.g., ArnHF and ArnOH. His group's research activity has been recently extended to several problems of significantly higher dimensionality and complexity. One of them is the vibration- tunneling dynamics of hydrogen-bonded dimers, (HF)2 and (HCl)2, in liquid helium droplets, whose description is sought by means of full-dimensional diffusion quantum Monte Carlo (DQMC) calculations. The DQMC treatment of H2O and NH3 dimers in He droplets will be undertaken in the next stage of the investigation. The objective of another new project is the eigenstate-resolved description of hydrogen-bonded dimers having a low barrier to proton transfer, like H5O2+ and H3O2-, in which the anharmonic proton-transfer motions are coupled to other large-amplitude cluster vibrations. His group is also developing high-dimensional quantum methods for calculating excited vibrational levels of hydrogen atoms adsorbed on metal clusters, including the vibrations of metal atoms, and for coupled anharmonic vibrations of small molecules, e.g., CO and H2O, adsorbed on corrugated metal surfaces.

近期论文

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A. Shimshovitz, Z. Bačić, and D. J. Tannor, The von Neumann basis in non-Cartesian coordinates: Application to floppy triatomic molecules, J. Chem. Phys. 141, 234106 (2014). D. Colognesi, A. Powers, M. Celli, M. Xu, Z. Bačić, and L. Ulivi, The HD molecule in the small and medium cages of clathrate hydrates: Quantum dynamics studied by neutron scattering measurements and computation, J. Chem. Phys. 141, 134501 (2014). M. Xu, M. Jimenez-Ruiz, M. R. Johnson, S. Rols, S. Ye, M. Carravetta, M. S. Denning, X. Lei, Z. Bačić, and A. J. Horsewill, Confirming a predicted selection rule in inelastic neutron scattering spectroscopy: The quantum translator-rotator H2 entrapped inside C60, Phys. Rev. Lett. 113, 123001 (2014). O. Marsalek, P. -Y. Chen, R. Dupuis, M. Benoit, M. Méheut, Z. Bačić, and M. E. Tuckerman, Efficient calculation of free energy differences associated with isotopic substitution using path-integral molecular dynamics, J. Chem. Theory Comput. 10, 1440-1453 (2014). M. Celli, A. Powers, D. Colognesi, M. Xu, Z. Bačić, and L. Ulivi, Experimental inelastic neutron scattering spectrum of hydrogen hexagonal clathrate-hydrate compared with rigorous quantum simulations, J. Chem. Phys. 139, 164507 (2013). D. Colognesi, M. Celli, L. Ulivi, M. Xu, and Z. Bačić, Neutron scattering measurements and computation of the quantum dynamics of hydrogen molecules trapped in the small and large cages of clathrate hydrates, J. Phys. Chem. A 117, 7314-7326 (2013) (Festschrift for Joel Bowman, Guest Editor). M. Xu, S. Ye, A. Powers, R. Lawler, N. J. Turro, and Z. Bačić, Inelastic neutron scattering spectrum of H2@C60 and its temperature dependence decoded using rigorous quantum calculations and a new selection rule, J. Chem. Phys. 139, 064309 (2013). T. Room, L. Peedu, M. Ge, D. Huvonen, U. Nagel, S. Ye, M. Xu, Z. Bačić, S. Mamone, M. Levitt, M. Carravetta, J. Y. -C. Chen, X. Lei, N. J. Turro, Y. Murata, and K. Komatsu, Infrared spectroscopy of small-molecule endofullerenes, Phil. Trans. R. Soc. A 371, 20110631 (2013) M. Xu, S. Ye, R. Lawler, N. J. Turro, and Z. Bačić, HD in C60: theoretical prediction of the inelastic neutron scattering spectrum and its temperature dependence, Phil. Trans. R. Soc. A 371, 20110630 (2013). S. Ye, M. Xu, S. FitzGerald, K. Tchernyshyov, and Z. Bačić, H2 in solid C60: Coupled translation-rotation eigenstates in the octahedral interstitial site from quantum five-dimensional calculations, J. Chem. Phys. 138, 244707 (2013). M. Xu, L. Ulivi, M. Celli, D. Colognesi, and Z. Bačić, Rigorous quantum treatment of inelastic neutron scattering spectra of a heteronuclear diatomic molecule in a nanocavity: HD in the small cage of structure II clathrate hydrate , Chem. Phys. Lett. 563, 1-8 (2013) (invited Frontiers article, featured on the journal cover of Vol. 563). I. Matanovic, J. Belof, B. Space, K. Sillar, J. Sauer, J. Eckert, and Z. Bačić, Hydrogen adsorbed in a metal organic framework-5: Coupled translation-rotation eigenstates from quantum five-dimensional calculations, J. Chem. Phys. 137, 014701 (2012) (featured on the journal cover of Vol. 137, Issue 1). M. Xu and Z. Bačić, Inelastic neutron scattering spectra of a hydrogen molecule in a nanocavity: Methodology for quantum calculations incorporating the coupled five-dimensional translation-rotation eigenstates, Phys. Rev. B 84, 195445 (2011). M. Xu, L. Ulivi, M. Celli, D. Colognesi, and Z. Bačić, Quantum calculation of inelastic neutron scattering spectra of a hydrogen molecule inside a nanoscale cavity based on rigorous treatment of the coupled translation-rotation dynamics, Phys. Rev. B 83, 241403(R) (2011) (Rapid Communication, Editor's Suggestion). S. Mamone, J. Y. -C. Chen, R. Bhattacharyya, M. H. Levitt, R. G. Lawler, A. J. Horsewill, T. Room, Z. Bačić, and N. J. Turro, Theory and spectroscopy of an incarcerated quantum rotor. The infrared spectroscopy, inelastic neutron scattering and nuclear magnetic resonance of H2@C60 at cryogenic temperatures, Coord. Chem. Rev. 255, 938 (2011). A. Witt, F. Sebastianelli, M. E. Tuckerman, and Z. Bačić, Path integral molecular dynamics study of small H2 clusters in the large cage of structure II clathrate hydrate: Temperature dependence of quantum spatial distributions, J. Phys. Chem. C 114, 20775 (2010). F. Sebastianelli, M. Xu, Z. Bačić, R. Lawler, and N.J. Turro, Hydrogen molecules inside fullerene C70: Quantum dynamics, energetics, maximum occupancy, and comparison with C60, J. Am. Chem. Soc. 132, 9826 (2010). S. Ye, M. Xu, Z. Bačić, R. Lawler, and N.J. Turro, Quantum dynamics of a hydrogen molecule inside an anisotropic open-cage fullerene: Coupled translation-rotation eigenstates and comparison with inelastic neutron scatering spectroscopy, J. Phys. Chem A 114, 9936 (2010). I. Matanovic, M. Xu, J. W. Moskowitz, J. Eckert, and Z. Bačić, Methane molecule confined in small and large cages of structure I clathrate hydrate: Quantum six-dimensional calculations of the coupled translation-rotation eigenstates, J. Chem. Phys. 131, 224308 (2009). M. Xu, F. Sebastianelli, B. R. Gibbons, Z. Bačić, R. Lawler, and N. J. Turro, 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, J. Chem. Phys. 130, 224306 (2009).