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1

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

Xu, Minzhong, Ulivi, Lorenzo, Celli, Milva, Colognesi, Daniele, Bačić, Zlatko

Journal:

Chemical Physics Letters

Year:

2013

Language:

english

File:

PDF, 726 KB

english, 2013

2

Neutron Scattering Measurements and Computation of the Quantum Dynamics of Hydrogen Molecules Trapped in the Small and Large Cages of Clathrate Hydrates

Colognesi, Daniele, Celli, Milva, Ulivi, Lorenzo, Xu, Minzhong, Bačić, Zlatko

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.27 MB

english, 2013

3

The Endofullerene HF@C 60 : Inelastic Neutron Scattering Spectra from Quantum Simulations and Experiment, Validity of the Selection Rule, and Symmetry Breaking

Xu, Minzhong, Felker, Peter M., Mamone, Salvatore, Horsewill, Anthony J., Rols, Stéphane, Whitby, Richard J., Bačić, Zlatko

Journal:

The Journal of Physical Chemistry Letters

Year:

2019

Language:

english

File:

PDF, 682 KB

english, 2019

4

Intramolecular stretching vibrational states and frequency shifts of (H2)2 confined inside the large cage of clathrate hydrate from an eight-dimensional quantum treatment using small basis sets

Felker, Peter M., Lauvergnat, David, Scribano, Yohann, Benoit, David M., Bačić, Zlatko

Journal:

The Journal of Chemical Physics

Year:

2019

Language:

english

File:

PDF, 2.85 MB

english, 2019

5

Three-dimensional model treatment of the torsional levels of isotopic water trimers

Dubravko Sabo, Zlatko Bačić, Stephan Graf, Samuel Leutwyler

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 821 KB

english, 1996

6

Translation-rotation states of H 2 in C 60 : New insights from a perturbation-theory treatment

Felker, Peter M., Bačić, Zlatko

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 593 KB

english, 2016

7

Three-dimensional model calculation of torsional levels of (H2O)3 and (D2O)3

Dubravko Sabo, Zlatko Bačić, Thomas Bürgi, Samuel Leutwyler

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 861 KB

english, 1995

8

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

Colognesi, Daniele, Powers, Anna, Celli, Milva, Xu, Minzhong, Bačić, Zlatko, Ulivi, Lorenzo

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 988 KB

english, 2014

9

Inelastic neutron scattering spectra of a hydrogen molecule in a nanocavity: Methodology for quantum calculations incorporating the coupled five-dimensional translation-rotation eigenstates

Xu, Minzhong, Bačić, Zlatko

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 219 KB

english, 2011

10

General Selection Rule in the Inelastic Neutron Scattering Spectroscopy of a Diatomic Molecule Confined Inside a Near-Spherical Nanocavity

Xu, Minzhong, Ye, Shufeng, Bačić, Zlatko

Journal:

The Journal of Physical Chemistry Letters

Year:

2015

Language:

english

File:

PDF, 550 KB

english, 2015

11

Perspective: Accurate treatment of the quantum dynamics of light molecules inside fullerene cages: Translation-rotation states, spectroscopy, and symmetry breaking

Bačić, Zlatko

Journal:

The Journal of Chemical Physics

Year:

2018

Language:

english

File:

PDF, 1.30 MB

english, 2018

12

Hydrogen Intramolecular Stretch Redshift in the Electrostatic Environment of Type II Clathrate Hydrates from SchrÃ¶dinger Equation Treatment

Burnham, Christian J., Futera, Zdenek, Bacic, Zlatko, English, Niall J.

Journal:

Applied Sciences

Year:

2020

File:

PDF, 2.08 MB

2020

13

Communication: Quantum six-dimensional calculations of the coupled translation-rotation eigenstates of H 2 O@C 60

Felker, Peter M., Bačić, Zlatko

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 356 KB

english, 2016

14

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

Bacic, Zlatko, Vlcek, Vojtech, Neuhauser, Daniel, Felker, Peter Mark

Journal:

Faraday Discussions

Year:

2018

Language:

english

File:

PDF, 2.89 MB

english, 2018

15

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

Matanović, Ivana, Belof, Jonathan L., Space, Brian, Sillar, Kaido, Sauer, Joachim, Eckert, Juergen, Bačić, Zlatko

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.41 MB

english, 2012

16

Resonance energies and lifetimes from stabilization-based methods

Bacic, Zlatko, Simons, Jack

Journal:

Journal of Physical Chemistry

Year:

1982

Language:

english

File:

PDF, 1.16 MB

english, 1982

17

Precise characterisation of isolated molecules: general discussion

Bacic, Zlatko, Benoit, David, Besemer, Matthieu, Bowman, Joel, Bradforth, Stephen, Clary, David, Donovan, Robert, Fischer, Ingo, Gianturco, Francesco, Hochlaf, Majdi, Houston, Paul, Knowles, Peter, Le

Journal:

Faraday Discussions

Year:

2018

Language:

english

File:

PDF, 523 KB

english, 2018

18

HF Dimer in Small Helium Clusters: Interchange-Tunneling Dynamics in a Quantum Environment

Sarsa, Antonio, Bačić, Zlatko, Moskowitz, Jules W., Schmidt, Kevin E.

Journal:

Physical Review Letters

Year:

2002

Language:

english

File:

PDF, 83 KB

english, 2002

19

Competing quantum effects in the free energy profiles and diffusion rates of hydrogen and deuterium molecules through clathrate hydrates

Cendagorta, Joseph R., Powers, Anna, Hele, Timothy J. H., Marsalek, Ondrej, Bačić, Zlatko, Tuckerman, Mark E.

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 2.48 MB

english, 2016

20

Mode-specific decay widths in vibrational predissociation of D2HF

Dong H. Zhang, John Z.H. Zhang, Zlatko Bačić

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 394 KB

english, 1992

21

Fully coupled six-dimensional calculations of rovibrational eigenstates of floppy four-atom molecules

Journal:

Computer Physics Communications

Year:

2000

Language:

english

File:

PDF, 92 KB

english, 2000

22

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

Felker, Peter M., Bačić, Zlatko

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.02 MB

english, 2017

23

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

Powers, Anna, Scribano, Yohann, Lauvergnat, David, Mebe, Elsy, Benoit, David M., Bačić, Zlatko

Journal:

The Journal of Chemical Physics

Year:

2018

Language:

english

File:

PDF, 1.23 MB

english, 2018

24

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

Salvatore Mamone, Judy Y.-C. Chen, Rangeet Bhattacharyya, Malcolm H. Levitt, Ronald G. Lawler, Anthony J. Horsewill, Toomas Rõõm, Zlatko Bačić, Nicholas J. Turro

Journal:

Coordination Chemistry Reviews

Year:

2011

Language:

english

File:

PDF, 919 KB

english, 2011

25

Application of the coordinate rotation method to metastable atom-diatom scattering resonances

Zlatko Bačić, Jack Simons

Journal:

International Journal of Quantum Chemistry

Year:

1980

Language:

english

File:

PDF, 453 KB

english, 1980

26

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

Powers, Anna, Marsalek, Ondrej, Xu, Minzhong, Ulivi, Lorenzo, Colognesi, Daniele, Tuckerman, Mark E., Bačić, Zlatko

Journal:

The Journal of Physical Chemistry Letters

Year:

2016

Language:

english

File:

PDF, 2.55 MB

english, 2016

27

Complex coordinate rotation calculation of branching ratios

Zlatko Bačić, Jack Simons

Journal:

International Journal of Quantum Chemistry

Year:

1982

Language:

english

File:

PDF, 598 KB

english, 1982

28

Very large amplitude intermolecular vibrations and wave function delocalization in 2,3-dimethylnaphthalene⋅He van der Waals complex

Bach, Andreas, Leutwyler, Samuel, Sabo, Dubravko, Bačić, Zlatko

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 740 KB

english, 1997

29

High seed Mn content does not affect germination of in vitro produced Centaurium pulchellum seeds

Slađana Todorović, Zlatko Giba, Goran Bačić, Miroslav Nikolic, Dragoljub Grubišić

Journal:

Environmental and Experimental Botany

Year:

2008

Language:

english

File:

PDF, 181 KB

english, 2008

30

Size and isomer dependence of HF vibrational frequency shift in ArnHF van der Waals clusters with n=1–14

Bačić, Zlatko

Journal:

Journal of the Chemical Society Faraday Transactions

Year:

1997

Language:

english

File:

PDF, 341 KB

english, 1997

31

Resonances in the UV photodissociation of the Ar…HCl van der Waals complex? An exact quantum 3D wave packet study

Thomas Schröder, Reinhard Schinke, Zlatko Bačić

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 332 KB

english, 1995

32

The Association Between Palatal Grooves in Upper Incisors and Periodontal Complications

Bačić, Miljenko, Karakaš, Zlatko, Kaić, Zvonimir, Šutalo, Jozo

Journal:

Journal of Periodontology

Year:

1990

Language:

english

File:

PDF, 343 KB

english, 1990

33

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

Felker, Peter M., Bačić, Zlatko

Journal:

Chemical Physics Letters

Year:

2017

Language:

english

File:

PDF, 575 KB

english, 2017

34

An open-chain imaginary-time path-integral sampling approach to the calculation of approximate symmetrized quantum time correlation functions

Cendagorta, Joseph R., Bačić, Zlatko, Tuckerman, Mark E.

Journal:

The Journal of Chemical Physics

Year:

2018

Language:

english

File:

PDF, 802 KB

english, 2018

35

ArnHF (n = 1–4) van der Waals clusters: a quantum Monte Carlo study of ground state energies, structures and HF vibrational frequency shifts

Parhat Niyaz, Zlatko Bačić, Jules W. Moskowitz, Kevin E. Schmidt

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 849 KB

english, 1996

36

Entrapped Inside

Xu, Minzhong, Jiménez-Ruiz, Mónica, Johnson, Mark R., Rols, Stéphane, Ye, Shufeng, Carravetta, Marina, Denning, Mark S., Lei, Xuegong, Bačić, Zlatko, Horsewill, Anthony J.

Journal:

Physical Review Letters

Year:

2014

Language:

english

File:

PDF, 249 KB

english, 2014

37

Reduced-dimensionality quantum bound state treatment of hydrogen-bonded clusters: torsional vibrational manifold of the water trimer

Journal:

Computer Physics Communications

Year:

2002

Language:

english

File:

PDF, 146 KB

english, 2002

38

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

Xu, Minzhong, Ulivi, Lorenzo, Celli, Milva, Colognesi, Daniele, Bačić, Zlatko

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 234 KB

english, 2011

39

Clusters containing open-shell molecules: Minimum-energy structures and low-lying isomers of ArnCH (X2 Π), n=1 to 15

Xu, Minzhong, Bačić, Zlatko, Hutson, Jeremy M.

Journal:

Faraday Discussions

Year:

2001

Language:

english

File:

PDF, 437 KB

english, 2001

40

Explaining the symmetry breaking observed in the endofullerenes H$_2$@C$_{60}$, HF@C$_{60}$, and H$_2$O@C$_{60}$

Felker, Peter Mark, Vlček, Vojtěch, Hietanen, Isaac, Fitzgerald, Stephen, Neuhauser, Daniel, Bacic, Zlatko

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 3.56 MB

english, 2017

41

Weakly bound molecular dimers: Intramolecular vibrational fundamentals, overtones, and tunneling splittings from full-dimensional quantum calculations using compact contracted bases of intramolecular and low-energy rigid-monomer intermolecular eigenstates

Felker, Peter M., Bačić, Zlatko

Journal:

The Journal of Chemical Physics

Year:

2019

File:

PDF, 1.27 MB

2019

42

Tribute to Joel M. Bowman

Bačić, Zlatko, Carrington, Tucker

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 144 KB

english, 2013

43

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

Shimshovitz, Asaf, Bačić, Zlatko, Tannor, David J.

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 586 KB

english, 2014

44

Efficient Calculation of Free Energy Differences Associated with Isotopic Substitution Using Path-Integral Molecular Dynamics

Marsalek, Ondrej, Chen, Pei-Yang, Dupuis, Romain, Benoit, Magali, Méheut, Merlin, Bačić, Zlatko, Tuckerman, Mark E.

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 1.64 MB

english, 2014

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