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.

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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Felker, P. M., Vlček, V., Hietanen, I., Fitzgerald, S., Neuhauser, D., and Bačić, Z. Explaining the symmetry breaking observed in the endofullerenes H2@C60, HF@C60, and H2O@C60. Phys. Chem. Chem. Phys. 19, 31274-31283 (2017) Felker, P. M. and Bačić, Z. Accurate quantum calculations of translation-rotation eigenstates in electric-dipole-coupled H2O@ C60 assemblies. Chem. Phys. L. 683, 172–178 (2017) Felker, P. M. and Bačić, Z. Electric-dipole-coupled H2O@C60 dimer: Translation-rotation eigenstates from twelve-dimensional quantum calculations. J. Chem. Phys. 146, 084303 (2017) Cendagorta, J. R., Powers, A., Hele, T. J., Marsalek, O., Bačić, Z., and Tuckerman, M. E. Competing quantum effects in the free energy profiles and diffusion rates of hydrogen and deuterium molecules through clathrate hydrates. Phys. Chem. Chem. Phys. 18, 32169-32177 (2016) Felker, P. M. and Bačić, Z. Translation-rotation states of H2 in C60: New insights from a perturbation-theory treatment. J. Chem. Phys. 145, 084310 (2016) Felker, P. M. and Bačić, Z. Communication: Quantum six-dimensional calculations of the coupled translation-rotation eigenstates of H2O@C60. J. Chem. Phys. 144, 201101 (2016) Powers, A., Marsalek, O., Xu, M., Ulivi, L., Colognesi, D., Tuckerman, M. E., and Bačić, Z. Impact of the condensed-phase environment on the translation-rotation eigenstates and spectra of a hydrogen molecule in clathrate hydrates. J. Phys. Chem. Lett. 7, 308–313 (2016)