Výsledky vyhledávání - "Minzhong, Xu"

Autor: Minzhong, Xu, Peter M, Felker, Zlatko, Bačić

Publikováno v: The Journal of chemical physics. 156(12)

We present a methodology that, for the first time, allows rigorous quantum calculation of the inelastic neutron scattering (INS) spectra of a triatomic molecule in a nanoscale cavity, in this case, H

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::6c601f7797cc9881f0d4e6aa988c7b0d
https://pubmed.ncbi.nlm.nih.gov/35364860

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Light molecules inside the nanocavities of fullerenes and clathrate hydrates: inelastic neutron scattering spectra and the unexpected selection rule from rigorous quantum simulations

Autor: Minzhong Xu, Zlatko Bačić, Peter M. Felker

Publikováno v: International Reviews in Physical Chemistry
International Reviews in Physical Chemistry, Taylor & Francis, 2020, 39 (4), pp.425-463. ⟨10.1080/0144235X.2020.1794097⟩

The translation-rotation (TR) dynamics and spectroscopy of light molecules, e.g. H 2 , HD, HF, and H 2 O, inside nanoscale cavities such as those of fullerenes and in clathrate hydrates, is dominat...

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ffb96c46978f5b4f6a05f30e0ae345e8
https://doi.org/10.1080/0144235x.2020.1794097

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H2O inside the fullerene C60: Inelastic neutron scattering spectrum from rigorous quantum calculations

Autor: Minzhong Xu, Peter M. Felker, Zlatko Bačić

Publikováno v: The Journal of Chemical Physics. 156:124101

We present a methodology that, for the first time, allows rigorous quantum calculation of the inelastic neutron scattering (INS) spectra of a triatomic molecule in a nanoscale cavity, in this case, H2O inside the fullerene C60. Both moieties are take

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::9b74c2a345261d4af2c92a1c4a19454d
https://doi.org/10.1063/5.0086842

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The Endofullerene HF@C

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

Publikováno v: The journal of physical chemistry letters. 10(18)

Accurate quantum simulations of the low-temperature inelastic neutron scattering (INS) spectra of HF@C

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::165161bca092c9f879ecdcc14b4b80ca
https://pubmed.ncbi.nlm.nih.gov/31454486

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

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

Publikováno v: Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters, American Chemical Society, 2019, 10 (18), pp.5365-5371. ⟨10.1021/acs.jpclett.9b02005⟩

Accurate quantum simulations of the low-temperature inelastic neutron scattering (INS) spectra of HF@C60 are reported for two incident neutron wavelengths. They are distinguished by the rigorous inclusion of symmetry-breaking effects in the treatment

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dcd4d787968b270f189346c7e04fa324
https://hal.archives-ouvertes.fr/hal-03245500

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Coupled Translation-Rotation Dynamics of H 2 and H 2 O Inside C 60 : Rigorous Quantum Treatment

Autor: Zlatko Bačić, Peter M. Felker, Minzhong Xu

Publikováno v: Coupled Translation–Rotation Dynamics of H2 and H2O Inside C60: Rigorous Quantum Treatment
Coupled Translation–Rotation Dynamics of H2 and H2O Inside C60: Rigorous Quantum Treatment, pp.195-216, 2018, ⟨10.1002/9781119374978.ch7⟩
Advances in Chemical Physics ISBN: 9781119374978
Advances in Chemical Physics

International audience

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d0c43af1641b4675c7c9e94e9800e2b4
https://hal.archives-ouvertes.fr/hal-03245553

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Akademický článek

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

Autor: Colognesi, Daniele, Powers, Anna, Celli, Milva, Minzhong Xu, Bačić, Zlatko, Uliv, Lorenzo

Publikováno v: Journal of Chemical Physics; 10/7/2014, Vol. 141 Issue 13, p1-11, 11p, 1 Chart, 9 Graphs

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Akademický článek

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

Autor: Matanović, Ivana, Minzhong Xu, Moskowitz, Jules W., Eckert, Juergen, Bacčić, Zlatko

Publikováno v: Journal of Chemical Physics; 12/14/2009, Vol. 131 Issue 22, p224308, 15p, 1 Diagram, 6 Charts, 4 Graphs

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Akademický článek

Quantum dynamics of small H2 and D2 clusters in the large cage of structure II clathrate hydrate: Energetics, occupancy, and vibrationally averaged cluster structures.

Autor: Sebastianelli, Francesco, Minzhong Xu, Bacˇić, Zlatko

Publikováno v: Journal of Chemical Physics; 12/26/2008, Vol. 129 Issue 24, p244706, 9p, 4 Diagrams, 1 Chart, 6 Graphs

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