### Zlatko Bačić

Professor of ChemistryB.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

Email:

Phone: 212-998-8435

Office: Waverly Building, 24 Waverly Place, Room 1166F

**Areas of Research/Interest**

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.

Teaching and Research Interests |

**Publications**

M. Xu, S. Ye, and **Z. Bačić**, *General selection rule in the inelastic neutron scattering spectroscopy of a diatomic molecule inside a near-spherical nanocavity*, J. Phys. Chem. Lett. **6**, 3721 **(2015)**.

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 H _{2} entrapped inside C_{60}*, 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).

M. Xu, S. Ye, A. Powers, R. Lawler, N. J. Turro, and Z. Bačić, Inelastic neutron scattering spectrum of H

_{2}@C

_{60}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 C

_{60}: 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, H

_{2}in solid C

_{60}: 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 H_{2}@C_{60} 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 H_{2} 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 C _{70}: Quantum dynamics, energetics, maximum occupancy, and comparison with C_{60}*, 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 H _{2} in C_{60} and C_{70} on the spectroscopically optimized interaction potential: Effects of cage anisotropy on the energy level structure and assignments*, J. Chem. Phys.

**130**, 224306

**(2009)**.

M. Xu, F. Sebastianelli, and **Z. Bačić, ***Coupled translation-rotation eigenstates of H _{2}, HD, and D_{2} in the large cage of structure II clathrate hydrate: Comparision with the small cage and rotational Raman spectroscopy*, J. Phys. Chem. A

**113**, 7601

**(2009)**.

B. R. Gibbons, M. Xu, and **Z. Bačić, ***Quantum dynamics of the vibrations of helium bound to the nanosurface of a large planar organic molecule: Phthalocyanine-He van der Waals complex,* J. Phys. Chem. A **113**, 3789 **(2009)**.

F. Sebastianelli, M. Xu, and **Z. Bačić, ***Quantum dynamics of small H _{2} and D_{2} clusters in the large cage of structure II clathrate hydrate: Energetics, occupancy, and vibrationally averaged cluster structures*, J. Chem. Phys.

**129**, 244706

**(2008).**

M. Xu, F. Sebastianelli, **Z. Bačić**, R. Lawler, and N. J. Turro, *H _{2,} HD, and D_{2} inside C_{60}: Coupled translation-rotation eigenstates of the endohedral molecules from quantum five-dimensional calculations, *J. Chem. Phys.

**129**, 064313

**(2008)**.

M. Xu, F. Sebastianelli, and **Z. Bačić** , *Quantum dynamics of H _{2}, D_{2}, and HD in the small dodecahedral cage of clathrate hydrate: Evaluating H_{2-}water nanocage interaction potentials by comparison of theory with inelastic neutron scattering experiments*, J. Chem. Phys.

**128**, 244715

**(2008).**

M. Xu, F. Sebastianelli, **Z. Bačić**, R. Lawler, and N. J. Turro,* Quantum dynamics of coupled translational and rotational motions of H _{2} inside C_{60}*, J. Chem. Phys.

**128**, 011101

**(2008)**.

M. Xu, F. Sebastianelli, and

**Z. Bačić**,

*Hydrogen molecule in the small dodecahedral cage of a clathrate hydrate: Quantum translation-rotation dynamics at higher excitation energies*, J. Phys. Chem. A

**111**, 12763

**(2007)**.

F. Sebastianelli, M. Xu, D. K. Kanan, and **Z. Bačić**, *One and two hydrogen molecules in the large cage of the structure II clathrate hydrate: Quantum translation-rotation dynamics close to the cage wall*, J. Phys. Chem. A **111**, 6115 **(2007)**.

M. Xu and **Z. Bačić**, *Wave function delocalization and large-amplitude vibrations of helium on corrugated aromatic microsurfaces: tetracene·He and pentacene·He van der Waals complexes*, J. Phys. Chem. A **111**, 7653 **(2007)**.

F. Sebastianelli, M. Xu, Y. S. Elmatad, J. W. Moskowitz, and **Z. Bačić**, *Hydrogen molecules in the small dodecahedral cage of a clathrate hydrate: Quantum translation-rotation dynamics of the confined molecules*, J. Phys. Chem. C **111**, 2497 **(2007)**.

M. Xu, Y. S. Elmatad, F. Sebastianelli, J. W. Moskowitz, and **Z. Bačić**, *Hydrogen molecule in the small dodecahedral cage of a clathrate hydrate: Quantum five-dimensional calculations of the coupled translation-rotation eigenstates*, J. Phys. Chem. B **110**, 24806 **(2006)**.

F. Sebastianelli, Y. S. Elmatad, H. Jiang and **Z.Bačić**, *HF in clusters of molecular hydrogen: II. Quantum solvation by H _{2} isotopomers, cluster rigidity, and comparison with CO-doped parahydrogen clusters*, J. Chem. Phys.

**125**, 164313

**(2006)**.

H. Jiang, A. Sarsa, G. Murdachaew, K. Szalewicz, and **Z. Bačić**, *(HCl) _{2} and (HF)_{2} in small helium clusters: Quantum solvation of hydrogen-bonded dimers*, J. Chem. Phys.

**123**, 224313

**(2005)**.

H. Jiang, M. Xu, J. M. Hutson, and **Z. Bačić**, *Ar _{n}HF van der Walls clusters revisited: II. Energetics and HF vibrational frequency shifts from diffusion Monte Carlo calculations on additive and nonadditive potential-energy surfaces for n = 1 - 12*, J. Chem. Phys.

**123**, 054305

**(2005)**.

H. Jiang and **Z. Bačić**, *HF in clusters of molecular hydrogen: I. Size evolution of quantum solvation by parahydrogen molecules*, J. Chem. Phys. **122**, 244306 **(2005)**.

G. Murdachaew, K. Szalewicz, H. Jiang, and **Z. Bačić**, *Intermolecular potential energy surface and spectra of He-HCl with generalization to other rare gas-hydrogen halide complexes*, J. Chem. Phys. **121**, 11839-11855 **">(2004)**.

M. Xu, H. Jiang, and **Z. Bačić**, *Ar _{n}HF van der Walls clusters revisited: I. New low-energy isomeric structures for n = 6 - 13*, J. Chem. Phys.

**121**, 11045-11052

**(2004)**.

J. Dai, **Z. Bačić**, X. Huang, S. Carter, and J. M. Bowman,*A theoretical study of vibrational mode coupling in H _{5}O_{2}^{+}*, J. Chem. Phys.,

**119**, 6571-6580 (

**2003**).

M. Xu, **Z. Bačić**, and J. M. Hutson, *Clusters containing open-shell molecules: III. Quantum five-dimensional / two-surface bound-state calculations on ArOH Van der Waals clusters* (X^{2}Π, *n* = 4 *to 15*), J. Chem. Phys. **117**, 4787-4799 (**2002**).

M. Xu, **Z. Bačić**, and J. M. Hutson, *Clusters containing open-shell molecules: II. Equilibrium structures of Ar _{n}nOH Van der Waals clusters* (X

^{2}Π,

*n*= 1

*to 15*), J. Chem.Phys.

**117**, 4777-4786 (

**2002**).

A. Sarsa, **Z. Bačić**, J. W. Moskowitz, and K. E. Schmidt, *HF dimer in small heliumclusters: Interchange tunneling dynamics in a quantum environment*, Phys. Rev. Lett. **88**, 123401 (**2002**).

**Z. Bačić***Reduced-dimensionality quantum bound state treatment of hydrogen-bondedclusters: torsional vibrational manifold of the water trimer*, Comput. Phys. Commun.**145**, 184-193 (**2002**).

Xu, M.; **Z.** **Bačić **and J.M. Hutson, *Clusters Containing Open-Shell Molecules: Minimum Energy Structures and Low-Lying Isomers of Ar _{n}CH(X^{2}p), n=1 to 15,* Faraday Discuss.

**118**, 405-417 (

**2001**).

J.W. Moskowitz, **Z. Bačić**, A. Sarsa, and K.E. Schmidt, *Relative stabilities of the two isomers of the methanol-water dimmer: The effects of the internal rotations of the hydroxyl and methyl groups of methanol,* J. Chem. Phys. **114**, 10294-10299 (**2001**).

**Book:** Bowman, J. M., and **Z. Bačić**, eds. *Advances in Molecular Vibrations and Collision Dynamics, Vol. III* (Greenwich, CT: Jai Press, **1998**).

**External Affiliations**

American Chemical Society, American Physical Society, American Association for the Advancement of Science.

**Fellowships/Honors**

Elected Lady Davis Visiting Professor at Technion, Israel Institute of Technology, Haifa, Israel (2012); Elected Joseph Meyerhoff Visiting Professor at the Weizmann Institute of Science, Rehovot, Israel (2012); Elected Fellow of the American Association for the Advancement of Science (2011); Elected Fellow of the American Physical Society (2009); Fulbright Scholar (2005-2006); NYU Presidential Fellowship (1992); Camille and Henry Dreyfus Foundation New Faculty Award (1988)