DCl–H2O, HCl–D2O, and DCl–D2O Dimers: Inter- and Intramolecular Vibrational States and Frequency Shifts from Fully Coupled Quantum Calculations on a Full-Dimensional Neural Network Potential Energy Surface
Felker, Peter M, Liu, Yang, Li, Jun, Bačić, Zlatko
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (29.07.2021)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (29.07.2021)
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HDO–CO Complex: D‑Bonded and H‑Bonded Isomers and Intra- and Intermolecular Rovibrational States from Full-Dimensional and Fully Coupled Quantum Calculations
Felker, Peter M, Bačić, Zlatko
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (04.02.2021)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (04.02.2021)
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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
Xu, Minzhong, Felker, Peter M., Bačić, Zlatko
Published in International reviews in physical chemistry (01.10.2020)
Published in International reviews in physical chemistry (01.10.2020)
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Journal Article
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
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (15.08.2013)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (15.08.2013)
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Journal Article
Hydrogen Molecule in the Small Dodecahedral Cage of a Clathrate Hydrate: Quantum Five-Dimensional Calculations of the Coupled Translation−Rotation Eigenstates
Xu, Minzhong, Elmatad, Yael S, Sebastianelli, Francesco, Moskowitz, Jules W, Bačić, Zlatko
Published in The journal of physical chemistry. B (14.12.2006)
Published in The journal of physical chemistry. B (14.12.2006)
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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
Xu, Minzhong, Sebastianelli, Francesco, Bacić, Zlatko
Published in The Journal of chemical physics (28.06.2008)
Published in The Journal of chemical physics (28.06.2008)
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Hydrogen Molecules inside Fullerene C70: Quantum Dynamics, Energetics, Maximum Occupancy, And Comparison with C60
Sebastianelli, Francesco, Xu, Minzhong, Bačić, Zlatko, Lawler, Ronald, Turro, Nicholas J
Published in Journal of the American Chemical Society (21.07.2010)
Published in Journal of the American Chemical Society (21.07.2010)
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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
Sebastianelli, Francesco, Xu, Minzhong, Bacić, Zlatko
Published in The Journal of chemical physics (28.12.2008)
Published in The Journal of chemical physics (28.12.2008)
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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
Published in The journal of physical chemistry letters (21.01.2016)
Published in The journal of physical chemistry letters (21.01.2016)
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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
Published in Journal of chemical theory and computation (08.04.2014)
Published in Journal of chemical theory and computation (08.04.2014)
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Journal Article
Tribute to Joel M. Bowman
Bačić, Zlatko, Carrington, Tucker
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (15.08.2013)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (15.08.2013)
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Journal Article
H2, HD, and D2 inside C60: coupled translation-rotation eigenstates of the endohedral molecules from quantum five-dimensional calculations
Xu, Minzhong, Sebastianelli, Francesco, Bacić, Zlatko, Lawler, Ronald, Turro, Nicholas J
Published in The Journal of chemical physics (14.08.2008)
Published in The Journal of chemical physics (14.08.2008)
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Path Integral Molecular Dynamics Study of Small H2 Clusters in the Large Cage of Structure II Clathrate Hydrate: Temperature Dependence of Quantum Spatial Distributions
Witt, Alexander, Sebastianelli, Francesco, Tuckerman, Mark E, Bačić, Zlatko
Published in Journal of physical chemistry. C (09.12.2010)
Published in Journal of physical chemistry. C (09.12.2010)
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Journal Article
The Endofullerene HF@C60: 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
Published in The journal of physical chemistry letters (19.09.2019)
Published in The journal of physical chemistry letters (19.09.2019)
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Journal Article
Hydrogen Molecule in the Small Dodecahedral Cage of a Clathrate Hydrate: Quantum Translation−Rotation Dynamics at Higher Excitation Energies
Xu, Minzhong, Sebastianelli, Francesco, Bačić, Zlatko
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (13.12.2007)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (13.12.2007)
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Journal Article
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
Published in The journal of physical chemistry letters (19.09.2019)
Published in The journal of physical chemistry letters (19.09.2019)
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