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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

International reviews in physical chemistry, 2020-10, Vol.39 (4), p.425-463

2020

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-08, Vol.117 (32), p.7314-7326

2013

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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

Physical review. B, Condensed matter and materials physics, 2011-06, Vol.83 (24), Article 241403

2011

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

The Journal of chemical physics, 2008-12, Vol.129 (24), p.244706-244706

2008

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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

The Journal of chemical physics, 2009-06, Vol.130 (22)

2009

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H2, HD, and D2 inside C60: coupled translation-rotation eigenstates of the endohedral molecules from quantum five-dimensional calculations

The Journal of chemical physics, 2008-08, Vol.129 (6), p.064313-064313

2008

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Quantum dynamics of coupled translational and rotational motions of H2 inside C60

The Journal of chemical physics, 2008-01, Vol.128 (1), p.011101-011101

2008

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Hydrogen Molecule in the Small Dodecahedral Cage of a Clathrate Hydrate: Quantum Five-Dimensional Calculations of the Coupled Translation−Rotation Eigenstates

The journal of physical chemistry. B, 2006-12, Vol.110 (49), p.24806-24811

2006

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Inelastic neutron scattering spectrum of H2@C60 and its temperature dependence decoded using rigorous quantum calculations and a new selection rule

The Journal of chemical physics, 2013-08, Vol.139 (6), p.064309-064309

2013

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HD in C60: theoretical prediction of the inelastic neutron scattering spectrum and its temperature dependence

Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences, 2013-09, Vol.371 (1998), p.1-15

2013

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H2 in solid C60: coupled translation-rotation eigenstates in the octahedral interstitial site from quantum five-dimensional calculations

The Journal of chemical physics, 2013-06, Vol.138 (24), p.244707-244707

2013

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Infrared spectroscopy of small-molecule endofullerenes

Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences, 2013-09, Vol.371 (1998), p.20110631-20110631

2013

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

The Journal of chemical physics, 2022-03, Vol.156 (12), p.124101-124101

2022

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One and Two Hydrogen Molecules in the Large Cage of the Structure II Clathrate Hydrate: Quantum Translation−Rotation Dynamics Close to the Cage Wall

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-07, Vol.111 (28), p.6115-6121

2007

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Wave Function Delocalization and Large-Amplitude Vibrations of Helium on Corrugated Aromatic Microsurfaces: Tetracene·He and Pentacene·He van der Waals Complexes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-08, Vol.111 (31), p.7653-7663

2007

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

Physical review. B, Condensed matter and materials physics, 2011-11, Vol.84 (19), Article 195445

2011

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Breaking of the overall permutation symmetry in nonlinear optical susceptibilities of one-dimensional periodic dimerized Hückel model

Journal of physics. Condensed matter, 2006-10, Vol.18 (39), p.8987-8993

2006

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

The journal of physical chemistry letters, 2015-09, Vol.6 (18), p.3721-3725

2015

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H 2 O inside the fullerene C 60 : Inelastic neutron scattering spectrum from rigorous quantum calculations

The Journal of chemical physics, 2022-03, Vol.156 (12), p.124101

2022

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Quantum dynamics of H2, D2, and HD in the small dodecahedral cage of clathrate hydrate: evaluating H2-water nanocage interaction potentials by comparison of theory with inelastic neutron scattering experiments

The Journal of chemical physics, 2008-06, Vol.128 (24), p.244715-244715

2008

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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

Chemical physics letters, 2013-03, Vol.563, p.1-8

2013

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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

The Journal of chemical physics, 2008-12, Vol.129 (24), p.244706-244706-9

2008

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Hydrogen Molecules inside Fullerene C 70 : Quantum Dynamics, Energetics, Maximum Occupancy, And Comparison with C 60

Journal of the American Chemical Society, 2010-07, Vol.132 (28), p.9826-9832

2010

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The Endofullerene HF@C60: Inelastic Neutron Scattering Spectra from Quantum Simulations and Experiment, Validity of the Selection Rule, and Symmetry Breaking

The journal of physical chemistry letters, 2019-09, Vol.10 (18), p.5365-5371

2019

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Coupled Translation−Rotation Eigenstates of H 2 , HD, and D 2 in the Large Cage of Structure II Clathrate Hydrate: Comparison with the Small Cage and Rotational Raman Spectroscopy

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-07, Vol.113 (26), p.7601-7609

2009

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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

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

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

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

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

H2, HD, and D2 inside C60: coupled translation-rotation eigenstates of the endohedral molecules from quantum five-dimensional calculations

Quantum dynamics of coupled translational and rotational motions of H2 inside C60

Hydrogen Molecule in the Small Dodecahedral Cage of a Clathrate Hydrate: Quantum Five-Dimensional Calculations of the Coupled Translation−Rotation Eigenstates

Inelastic neutron scattering spectrum of H2@C60 and its temperature dependence decoded using rigorous quantum calculations and a new selection rule

HD in C60: theoretical prediction of the inelastic neutron scattering spectrum and its temperature dependence

H2 in solid C60: coupled translation-rotation eigenstates in the octahedral interstitial site from quantum five-dimensional calculations

Infrared spectroscopy of small-molecule endofullerenes

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

One and Two Hydrogen Molecules in the Large Cage of the Structure II Clathrate Hydrate: Quantum Translation−Rotation Dynamics Close to the Cage Wall

Wave Function Delocalization and Large-Amplitude Vibrations of Helium on Corrugated Aromatic Microsurfaces: Tetracene·He and Pentacene·He van der Waals Complexes

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

Breaking of the overall permutation symmetry in nonlinear optical susceptibilities of one-dimensional periodic dimerized Hückel model

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

H 2 O inside the fullerene C 60 : Inelastic neutron scattering spectrum from rigorous quantum calculations

Quantum dynamics of H2, D2, and HD in the small dodecahedral cage of clathrate hydrate: evaluating H2-water nanocage interaction potentials by comparison of theory with inelastic neutron scattering experiments

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

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

Hydrogen Molecules inside Fullerene C 70 : Quantum Dynamics, Energetics, Maximum Occupancy, And Comparison with C 60

The Endofullerene HF@C60: Inelastic Neutron Scattering Spectra from Quantum Simulations and Experiment, Validity of the Selection Rule, and Symmetry Breaking

Coupled Translation−Rotation Eigenstates of H 2 , HD, and D 2 in the Large Cage of Structure II Clathrate Hydrate: Comparison with the Small Cage and Rotational Raman Spectroscopy

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