@article {jpca_2024,
	title = {Operator formulation of Feynman Path Centroid dynamics for rotations},
	journal = {The Journal of Physical Chemistry A},
	volume = {128},
	year = {2024},
	note = {in press},
	pages = {3419{\textendash}3433},
	author = {Orr, Lindsay and Roy, Pierre-Nicholas}
}
@article {10.1063/5.0195453,
	title = {Quantum criticality in chains of planar rotors with dipolar interactions},
	journal = {The Journal of Chemical Physics},
	volume = {160},
	number = {10},
	year = {2024},
	month = {03},
	pages = {104302},
	abstract = {In this work, we perform a density matrix renormalization group study of chains of planar rotors interacting via dipolar interactions. By exploring the ground state from weakly to strongly interacting rotors, we find the occurrence of a quantum phase transition between a disordered and a dipole-ordered quantum state. We show that the nature of the ordered state changes from ferroelectric to antiferroelectric when the relative orientation of the rotor planes varies and that this change requires no modification of the overall symmetry. The observed quantum phase transitions are characterized by critical exponents and central charges, which reveal different universality classes ranging from that of the (1 + 1)D Ising model to the 2D classical XY model.},
	issn = {0021-9606},
	doi = {10.1063/5.0195453},
	url = {https://doi.org/10.1063/5.0195453},
	author = {Serwatka, Tobias and Roy, Pierre-Nicholas}
}
@article {serwatka2023nature,
	title = {On the nature of the Schottky anomaly in endohedral water},
	journal = {The Journal of Chemical Physics},
	volume = {158},
	number = {12},
	year = {2023},
	pages = {124310},
	publisher = {AIP Publishing LLC},
	author = {Serwatka, Tobias and Yim, Spencer and Ayotte, Patrick and Roy, Pierre-Nicholas}
}
@article {serwatka2023optimized,
	title = {Optimized basis sets for DMRG calculations of quantum chains of rotating water molecules},
	journal = {arXiv preprint arXiv:2304.09410},
	year = {2023},
	author = {Serwatka, Tobias and Roy, Pierre-Nicholas}
}
@article {serwatka2023optimized,
	title = {Optimized basis sets for DMRG calculations of quantum chains of rotating water molecules},
	journal = {The Journal of Chemical Physics},
	volume = {158},
	number = {21},
	year = {2023},
	pages = {214103},
	publisher = {AIP Publishing},
	author = {Serwatka, Tobias and Roy, Pierre-Nicholas}
}
@article {serwatka2023quantum,
	title = {Quantum Criticality and Universal Behavior in Molecular Dipolar Lattices of Endofullerenes},
	journal = {arXiv preprint arXiv:2304.09404},
	year = {2023},
	author = {Serwatka, Tobias and Roy, Pierre-Nicholas}
}
@article {serwatka2023quantum,
	title = {Quantum phase transition in the one-dimensional water chain},
	journal = {Physical Review Letters},
	volume = {130},
	number = {2},
	year = {2023},
	pages = {026201},
	publisher = {American Physical Society},
	author = {Serwatka, Tobias and Melko, Roger G and Burkov, Anton and Roy, P-N}
}
@article {schmidt2022accuracy,
	title = {On the accuracy and efficiency of different methods to calculate Raman vibrational shifts of parahydrogen clusters},
	journal = {The Journal of Chemical Physics},
	volume = {156},
	number = {8},
	year = {2022},
	pages = {084102},
	publisher = {AIP Publishing LLC},
	author = {Schmidt, Matthew and Roy, Pierre-Nicholas}
}
@article {ibrahim2022equation,
	title = {Equation of state of solid parahydrogen using ab initio two-body and three-body interaction potentials},
	journal = {The Journal of Chemical Physics},
	volume = {157},
	number = {17},
	year = {2022},
	pages = {174503},
	publisher = {AIP Publishing LLC},
	author = {Ibrahim, Alexander and Roy, Pierre-Nicholas}
}
@article {serwatka2022ferroelectric,
	title = {Ferroelectric water chains in carbon nanotubes: Creation and manipulation of ordered quantum phases},
	journal = {The Journal of Chemical Physics},
	volume = {157},
	number = {23},
	year = {2022},
	pages = {234301},
	publisher = {AIP Publishing LLC},
	author = {Serwatka, Tobias and Roy, Pierre-Nicholas}
}
@article {schmidt2022ground,
	title = {Ground state chemical potential of parahydrogen clusters of size N= 21{\textendash}40},
	journal = {The Journal of Chemical Physics},
	volume = {156},
	number = {1},
	year = {2022},
	pages = {016101},
	publisher = {AIP Publishing LLC},
	author = {Schmidt, Matthew and Roy, Pierre-Nicholas}
}
@article {serwatka2022ground,
	title = {Ground state of asymmetric tops with DMRG: Water in one dimension},
	journal = {The Journal of Chemical Physics},
	volume = {156},
	number = {4},
	year = {2022},
	pages = {044116},
	publisher = {AIP Publishing LLC},
	author = {Serwatka, Tobias and Roy, Pierre-Nicholas}
}
@article {schmidt2022path,
	title = {Path integral simulations of confined parahydrogen molecules within clathrate hydrates: Merging low temperature dynamics with the zero-temperature limit},
	journal = {The Journal of Chemical Physics},
	volume = {156},
	number = {1},
	year = {2022},
	pages = {014303},
	publisher = {AIP Publishing LLC},
	author = {Schmidt, Matthew and Millar, Jayme and Roy, Pierre-Nicholas}
}
@article {li2022reaction,
	title = {Reaction-intermediate-induced atomic mobility in heterogeneous metal catalysts for electrochemical reduction of CO 2},
	journal = {Physical Chemistry Chemical Physics},
	volume = {24},
	number = {32},
	year = {2022},
	pages = {19432{\textendash}19442},
	publisher = {Royal Society of Chemistry},
	author = {Li, Feng and Zhou, Ce and Feygin, Eliana and Roy, Pierre-Nicholas and Chen, Leanne D and Klinkova, Anna}
}
@article {davidson2022roesy,
	title = {ROESY and 13 C NMR to distinguish between d-and l-rhamnose in the α-d-Man p-(1{\textrightarrow} 4)-β-Rha p-(1{\textrightarrow} 3) repeating motif},
	journal = {Organic \& Biomolecular Chemistry},
	volume = {20},
	number = {14},
	year = {2022},
	pages = {2964{\textendash}2980},
	publisher = {Royal Society of Chemistry},
	author = {Davidson, Jeffrey and Gauthier-Signore, Charles and Bishop, Kevin P and Wicks, Christopher and Monteiro, Mario A and Roy, Pierre-Nicholas and Auzanneau, France-Isabelle}
}
@article {wespiser2022ro,
	title = {Ro-translational dynamics of confined water. I. The confined asymmetric rotor model},
	journal = {The Journal of Chemical Physics},
	volume = {156},
	number = {7},
	year = {2022},
	pages = {074304},
	publisher = {AIP Publishing LLC},
	author = {Wespiser, Cl{\'e}ment and Putaud, Thomas and Kalugina, Yulia and Soldera, Armand and Roy, Pierre-Nicholas and Michaut, Xavier and Ayotte, Patrick}
}
@article {ibrahim2022three,
	title = {Three-body potential energy surface for para-hydrogen},
	journal = {The Journal of chemical physics},
	volume = {156},
	number = {4},
	year = {2022},
	pages = {044301},
	author = {Ibrahim, Alexander and Roy, Pierre-Nicholas}
}
@article {mainali2021comparison,
	title = {Comparison of the multi-layer multi-configuration time-dependent Hartree (ML-MCTDH) method and the density matrix renormalization group (DMRG) for ground state properties of linear rotor chains},
	journal = {The Journal of Chemical Physics},
	volume = {154},
	number = {17},
	year = {2021},
	pages = {174106},
	publisher = {AIP Publishing LLC},
	author = {Mainali, Samrit and Gatti, Fabien and Iouchtchenko, Dmitri and Roy, Pierre-Nicholas and Meyer, Hans-Dieter}
}
@article {doi:10.1063/5.0053051,
	title = {A path integral ground state approach for asymmetric top rotors with nuclear spin symmetry: Application to water chains},
	journal = {The Journal of Chemical Physics},
	volume = {154},
	number = {24},
	year = {2021},
	pages = {244305},
	doi = {10.1063/5.0053051},
	url = {https://doi.org/10.1063/5.0053051},
	author = {Sahoo,Tapas and Serwatka,Tobias and Roy,Pierre-Nicholas}
}
@article {iouchtchenko2021quantum,
	title = {On the quantum mechanical potential of mean force. I. A path integral perspective},
	journal = {arXiv preprint arXiv:2101.00761},
	year = {2021},
	author = {Iouchtchenko, Dmitri and Bishop, Kevin P and Roy, Pierre-Nicholas}
}
@article {iouchtchenko2021quantum,
	title = {On the quantum mechanical potential of mean force. II. Constrained path integral molecular dynamics integrators},
	journal = {arXiv preprint arXiv:2101.00762},
	year = {2021},
	author = {Iouchtchenko, Dmitri and Bishop, Kevin P and Roy, Pierre-Nicholas}
}
@article {islam2020new,
	title = {New Insights into the Role of Hydrogen Bonding in Furanoside Binding to Protein},
	journal = {The Journal of Physical Chemistry B},
	volume = {124},
	number = {10},
	year = {2020},
	pages = {1919{\textendash}1927},
	publisher = {American Chemical Society},
	author = {Islam, Shahidul M and Havranek, Brandon and Ibnat, Zahin and Roy, Pierre-Nicholas}
}
@article {sahoo2020path,
	title = {A path integral ground state replica trick approach for the computation of entanglement entropy of dipolar linear rotors},
	journal = {The Journal of chemical physics},
	volume = {152},
	number = {18},
	year = {2020},
	pages = {184113},
	publisher = {AIP Publishing LLC},
	author = {Sahoo, Tapas and Iouchtchenko, Dmitri and Herdman, CM and Roy, Pierre-Nicholas}
}
@article {de2020reconstructing,
	title = {Reconstructing quantum molecular rotor ground states},
	journal = {Physical Review B},
	volume = {102},
	number = {3},
	year = {2020},
	pages = {035108},
	publisher = {American Physical Society},
	author = {De Vlugt, Isaac JS and Iouchtchenko, Dmitri and Merali, Ejaaz and Roy, Pierre-Nicholas and Melko, Roger G}
}
@article {zhang2020targeting,
	title = {Targeting Superionic Conductivity by Turning on Anion Rotation at Room Temperature in Fast Ion Conductors},
	journal = {Matter},
	volume = {2},
	number = {6},
	year = {2020},
	pages = {1667{\textendash}1684},
	publisher = {Cell Press},
	author = {Zhang, Zhizhen and Li, Hui and Kaup, Kavish and Zhou, Laidong and Roy, Pierre-Nicholas and Nazar, Linda F}
}
@article {marr2020vibrational,
	title = {Vibrational Raman Shifts of Spin Isomer Combinations of Hydrogen Dimers and Isotopologues},
	journal = {The Journal of Physical Chemistry A},
	volume = {124},
	number = {34},
	year = {2020},
	pages = {6877{\textendash}6888},
	publisher = {American Chemical Society},
	author = {Marr, Adam and Halverson, Thomas and Tripp, Austin and Roy, Pierre-Nicholas}
}
@conference {roy2019confined,
	title = {Confined molecules: Thermodynamic properties from simulations},
	booktitle = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {257},
	year = {2019},
	publisher = {AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
	organization = {AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
	author = {Roy, Pierre-Nicholas}
}
@conference {wespiser2019confinement,
	title = {Confinement effects on water{\textquoteright}s nuclear spin isomer conversion},
	booktitle = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {258},
	year = {2019},
	publisher = {AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
	organization = {AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
	author = {Wespiser, Clament and Turgeon, Pierre-Alexandre and Vermette, Jonathan and Kalugina, Yulia and Roy, Pierre-Nicholas and Ayotte, Pat}
}
@conference {wespiser2019confinement,
	title = {Confinement effects on water{\textquoteright}s nuclear spin isomer conversion},
	booktitle = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {258},
	year = {2019},
	publisher = {AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
	organization = {AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
	author = {Wespiser, Clament and Turgeon, Pierre-Alexandre and Vermette, Jonathan and Kalugina, Yulia and Roy, Pierre-Nicholas and Ayotte, Pat}
}
@article {zhang2019coupled,
	title = {Coupled cation{\textendash}anion dynamics enhances cation mobility in room-temperature superionic solid-state electrolytes},
	journal = {Journal of the American Chemical Society},
	volume = {141},
	number = {49},
	year = {2019},
	pages = {19360{\textendash}19372},
	publisher = {American Chemical Society},
	author = {Zhang, Zhizhen and Roy, Pierre-Nicholas and Li, Hui and Avdeev, Maxim and Nazar, Linda F}
}
@article {iouchtchenko2019deterministic,
	title = {Deterministic and quasi-random sampling of optimized Gaussian mixture distributions for vibronic Monte Carlo},
	journal = {arXiv preprint arXiv:1912.11594},
	year = {2019},
	author = {Iouchtchenko, Dmitri and Raymond, Neil and Roy, Pierre-Nicholas and Nooijen, Marcel}
}
@article {ibrahim2019equation,
	title = {Equation of state and first principles prediction of the vibrational matrix shift of solid parahydrogen},
	journal = {The Journal of chemical physics},
	volume = {151},
	number = {24},
	year = {2019},
	pages = {244501},
	publisher = {AIP Publishing LLC},
	author = {Ibrahim, Alexander and Wang, Lecheng and Halverson, Tom and Le Roy, Robert J and Roy, Pierre-Nicholas}
}
@article {li2019suppression,
	title = {Suppression of Parahydrogen Superfluidity in a Doped Nanoscale Bose Fluid Mixture},
	journal = {Physical review letters},
	volume = {123},
	number = {9},
	year = {2019},
	pages = {093001},
	publisher = {American Physical Society},
	author = {Li, Hui and Zhang, Xiao-Long and Zeng, Tao and Le Roy, Robert J and Roy, Pierre-Nicholas}
}
@article {iouchtchenko2018ground,
	title = {Ground states of linear rotor chains via the density matrix renormalization group},
	journal = {The Journal of chemical physics},
	volume = {148},
	number = {13},
	year = {2018},
	pages = {134115},
	publisher = {AIP Publishing LLC},
	author = {Iouchtchenko, Dmitri and Roy, Pierre-Nicholas}
}
@article {raymond2018path,
	title = {A path integral methodology for obtaining thermodynamic properties of nonadiabatic systems using Gaussian mixture distributions},
	journal = {The Journal of chemical physics},
	volume = {148},
	number = {19},
	year = {2018},
	pages = {194110},
	publisher = {AIP Publishing LLC},
	author = {Raymond, Neil and Iouchtchenko, Dmitri and Roy, Pierre-Nicholas and Nooijen, Marcel}
}
@article {schmidt2018path,
	title = {Path integral molecular dynamic simulation of flexible molecular systems in their ground state: Application to the water dimer},
	journal = {The Journal of chemical physics},
	volume = {148},
	number = {12},
	year = {2018},
	pages = {124116},
	publisher = {AIP Publishing LLC},
	author = {Schmidt, Matthew and Roy, Pierre-Nicholas}
}
@article {halverson2018quantifying,
	title = {Quantifying entanglement of rotor chains using basis truncation: Application to dipolar endofullerene peapods},
	journal = {The Journal of chemical physics},
	volume = {148},
	number = {7},
	year = {2018},
	pages = {074112},
	publisher = {AIP Publishing LLC},
	author = {Halverson, Tom and Iouchtchenko, Dmitri and Roy, Pierre-Nicholas}
}
@article {bishop2018quantum,
	title = {Quantum mechanical free energy profiles with post-quantization restraints: Binding free energy of the water dimer over a broad range of temperatures},
	journal = {The Journal of chemical physics},
	volume = {148},
	number = {10},
	year = {2018},
	pages = {102303},
	publisher = {AIP Publishing LLC},
	author = {Bishop, Kevin P and Roy, Pierre-Nicholas}
}
@article {herdman2017entanglement,
	title = {Entanglement area law in superfluid 4 He},
	journal = {Nature Physics},
	volume = {13},
	number = {6},
	year = {2017},
	pages = {556{\textendash}558},
	publisher = {Nature Publishing Group},
	author = {Herdman, CM and Roy, P-N and Melko, RG and Del Maestro, Adrian}
}
@article {orr2017formulation,
	title = {Formulation of state projected centroid molecular dynamics: Microcanonical ensemble and connection to the Wigner distribution},
	journal = {The Journal of chemical physics},
	volume = {146},
	number = {21},
	year = {2017},
	pages = {214116},
	publisher = {AIP Publishing LLC},
	author = {Orr, Lindsay and Hern{\'a}ndez de la Pe{\~n}a, Lisandro and Roy, Pierre-Nicholas}
}
@article {kalugina2017potential,
	title = {Potential energy and dipole moment surfaces for HF@ C60: Prediction of spectral and electric response properties},
	journal = {The Journal of chemical physics},
	volume = {147},
	number = {24},
	year = {2017},
	pages = {244303},
	publisher = {AIP Publishing LLC},
	author = {Kalugina, Yulia N and Roy, Pierre-Nicholas}
}
@article {roy2016dynamics,
	title = {Dynamics and Vortices in Helium Droplets},
	journal = {Annual Review of Physical Chemistry},
	volume = {67},
	number = {1},
	year = {2016},
	publisher = {Annual Reviews 4139 El Camino Way, PO Box 10139, Palo Alto, California 94303 {\textellipsis}},
	author = {Roy, Pierre-Nicholas and Jaeger, Wolfang}
}
@conference {herdman2016entanglement,
	title = {Entanglement entropy of the ground state of the Lieb-Liniger model},
	booktitle = {APS March Meeting Abstracts},
	volume = {2016},
	year = {2016},
	pages = {R50{\textendash}010},
	author = {Herdman, CM and Roy, P-N and Melko, Roger and Del Maestro, Adrian}
}
@article {melko2016entangling,
	title = {Entangling qubit registers via many-body states of ultracold atoms},
	journal = {Physical Review A},
	volume = {93},
	year = {2016},
	pages = {042336},
	publisher = {American Physical Society},
	author = {Melko, RG and Herdman, CM and Iouchtchenko, D and Roy, P-N and Del Maestro, A}
}
@article {melko2016entangling,
	title = {Entangling qubit registers via many-body states of ultracold atoms},
	journal = {Physical Review A},
	volume = {93},
	year = {2016},
	pages = {042336},
	publisher = {American Physical Society},
	author = {Melko, RG and Herdman, CM and Iouchtchenko, D and Roy, P-N and Del Maestro, A}
}
@article {melko2016entangling,
	title = {Entangling qubit registers via many-body states of ultracold atoms},
	journal = {Physical Review A},
	volume = {93},
	number = {4},
	year = {2016},
	pages = {042336},
	publisher = {American Physical Society},
	author = {Melko, RG and Herdman, CM and Iouchtchenko, Dmitri and Roy, P-N and Del Maestro, Adrian}
}
@inbook {iouchtchenko2016estimating,
	title = {Estimating ground state entanglement entropy using path integral molecular dynamics},
	booktitle = {Recent Progress in Quantum Monte Carlo},
	year = {2016},
	pages = {145{\textendash}154},
	publisher = {American Chemical Society},
	organization = {American Chemical Society},
	author = {Iouchtchenko, Dmitri and Roy, Pierre-Nicholas}
}
@article {zeng2016moribs,
	title = {MoRiBS-PIMC: A program to simulate molecular rotors in bosonic solvents using path-integral Monte Carlo},
	journal = {Computer Physics Communications},
	volume = {204},
	year = {2016},
	pages = {170{\textendash}188},
	publisher = {North-Holland},
	author = {Zeng, Tao and Blinov, Nicholas and Guillon, Gr{\'e}goire and Li, Hui and Bishop, Kevin P and Roy, Pierre-Nicholas}
}
@article {zeng2016moribs,
	title = {MoRiBS-PIMC: A program to simulate molecular rotors in bosonic solvents using path-integral Monte Carlo},
	journal = {Computer Physics Communications},
	volume = {204},
	year = {2016},
	pages = {170{\textendash}188},
	publisher = {North-Holland},
	author = {Zeng, Tao and Blinov, Nicholas and Guillon, Gr{\'e}goire and Li, Hui and Bishop, Kevin P and Roy, Pierre-Nicholas}
}
@conference {roy2016path,
	title = {Path integral simulations and spectra of weakly bound complexes},
	booktitle = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {251},
	year = {2016},
	publisher = {AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
	organization = {AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
	author = {Roy, Pierre-Nicholas}
}
@article {yu2016potentiology,
	title = {Potentiology and spectroscopy in honor of Robert Le Roy: A preface to the special issue},
	journal = {Journal of Molecular Spectroscopy},
	volume = {100},
	number = {330},
	year = {2016},
	pages = {1{\textendash}3},
	author = {Yu, Shanshan and Gordon, Iouli and Roy, Pierre-Nicholas}
}
@article {yu2016potentiology,
	title = {Potentiology and spectroscopy in honor of Robert Le Roy: A preface to the special issue},
	journal = {Journal of Molecular Spectroscopy},
	volume = {330},
	year = {2016},
	pages = {1{\textendash}3},
	author = {Yu, Shanshan and Gordon, Iouli and Roy, Pierre-Nicholas}
}
@article {yu2016potentiology,
	title = {Potentiology and spectroscopy in honor of Robert Le Roy: A preface to the special issue},
	journal = {Journal of Molecular Spectroscopy},
	volume = {330},
	year = {2016},
	pages = {1{\textendash}3},
	author = {Yu, Shanshan and Gordon, Iouli and Roy, Pierre-Nicholas}
}
@booklet {tanaka2016recent,
	title = {Recent Progress in Quantum Monte Carlo},
	year = {2016},
	publisher = {American Chemical Society},
	author = {Tanaka, Shigenori and Roy, Pierre-Nicholas and Mitas, Lubos}
}
@booklet {tanaka2016recent,
	title = {Recent Progress in Quantum Monte Carlo},
	year = {2016},
	publisher = {American Chemical Society},
	author = {Tanaka, Shigenori and Roy, Pierre-Nicholas and Mitas, Lubos}
}
@booklet {tanaka2016recent,
	title = {Recent progress in quantum Monte Carlo},
	year = {2016},
	publisher = {American Chemical Society},
	author = {Tanaka, Shigenori and Roy, Pierre-Nicholas and Mitas, Lubos}
}
@article {herdman2016spatial,
	title = {Spatial entanglement entropy in the ground state of the Lieb-Liniger model},
	journal = {Physical Review B},
	volume = {94},
	year = {2016},
	pages = {064524},
	publisher = {American Physical Society},
	author = {Herdman, CM and Roy, P-N and Melko, RG and Del Maestro, A}
}
@article {herdman2016spatial,
	title = {Spatial entanglement entropy in the ground state of the Lieb-Liniger model},
	journal = {Physical Review B},
	volume = {94},
	year = {2016},
	pages = {064524},
	publisher = {American Physical Society},
	author = {Herdman, CM and Roy, P-N and Melko, RG and Del Maestro, A}
}
@article {herdman2016spatial,
	title = {Spatial entanglement entropy in the ground state of the Lieb-Liniger model},
	journal = {Physical Review B},
	volume = {94},
	number = {6},
	year = {2016},
	pages = {064524},
	publisher = {American Physical Society},
	author = {Herdman, CM and Roy, P-N and Melko, RG and Del Maestro, A}
}
@inbook {zhang2015microwave,
	title = {Microwave and infrared spectra of CO{\textendash}(pH 2) 2, CO{\textendash}(oD 2) 2, and mixed CO{\textendash}pH 2{\textendash}He trimers},
	booktitle = {Guosen Yan},
	year = {2015},
	pages = {135{\textendash}147},
	publisher = {Springer, Berlin, Heidelberg},
	organization = {Springer, Berlin, Heidelberg},
	author = {Zhang, Xiao-Long and Li, Hui and Le Roy, Robert J and Roy, Pierre-Nicholas}
}
@article {bishop2015openmm,
	title = {OpenMM accelerated MMTK},
	journal = {Computer Physics Communications},
	volume = {191},
	year = {2015},
	pages = {203{\textendash}208},
	publisher = {North-Holland},
	author = {Bishop, Kevin P and Constable, Steve and Faruk, Nabil F and Roy, Pierre-Nicholas}
}
@article {zeng2015potential,
	title = {Potential generation and path-integral M onte C arlo in study of microscopic superfluidity},
	journal = {International Journal of Quantum Chemistry},
	volume = {115},
	number = {9},
	year = {2015},
	pages = {535{\textendash}540},
	author = {Zeng, Tao and Li, Hui and Roy, Pierre-Nicholas}
}
@article {zeng2015potential,
	title = {Potential generation and path-integral Monte Carlo in study of microscopic superfluidity},
	journal = {International Journal of Quantum Chemistry},
	volume = {115},
	year = {2015},
	pages = {535{\textendash}540},
	author = {Zeng, Tao and Li, Hui and Roy, Pierre-Nicholas}
}
@article {zeng2015potential,
	title = {Potential generation and path-integral Monte Carlo in study of microscopic superfluidity},
	journal = {International Journal of Quantum Chemistry},
	volume = {115},
	year = {2015},
	pages = {535{\textendash}540},
	author = {Zeng, Tao and Li, Hui and Roy, Pierre-Nicholas}
}
@article {schmidt2015raman,
	title = {Raman Vibrational Shifts of Small Clusters of Hydrogen Isotopologues},
	journal = {The Journal of Physical Chemistry A},
	volume = {119},
	year = {2015},
	pages = {12551{\textendash}12561},
	publisher = {American Chemical Society},
	author = {Schmidt, Matthew and Fernández, José M and Faruk, Nabil and Nooijen, Marcel and Le Roy, Robert J and Morilla, Juan H and Tejeda, Guzmán and Montero, Salvador and Roy, Pierre-Nicholas}
}
@article {schmidt2015raman,
	title = {Raman vibrational shifts of small clusters of hydrogen isotopologues},
	journal = {The Journal of Physical Chemistry A},
	volume = {119},
	number = {50},
	year = {2015},
	pages = {12551{\textendash}12561},
	publisher = {American Chemical Society},
	author = {Schmidt, Matthew and Fern{\'a}ndez, Jos{\'e} M and Faruk, Nabil and Nooijen, Marcel and Le Roy, Robert J and Morilla, Juan H and Tejeda, Guzm{\'a}n and Montero, Salvador and Roy, Pierre-Nicholas}
}
@article {schmidt2015raman,
	title = {Raman Vibrational Shifts of Small Clusters of Hydrogen Isotopologues},
	journal = {The Journal of Physical Chemistry A},
	volume = {119},
	year = {2015},
	pages = {12551{\textendash}12561},
	publisher = {American Chemical Society},
	author = {Schmidt, Matthew and Fernández, José M and Faruk, Nabil and Nooijen, Marcel and Le Roy, Robert J and Morilla, Juan H and Tejeda, Guzmán and Montero, Salvador and Roy, Pierre-Nicholas}
}
@article {faruk2014first,
	title = {First-principles prediction of the Raman shifts in parahydrogen clusters},
	journal = {The Journal of chemical physics},
	volume = {141},
	number = {1},
	year = {2014},
	pages = {014310},
	publisher = {American Institute of Physics},
	author = {Faruk, Nabil and Schmidt, Matthew and Li, Hui and Le Roy, Robert J and Roy, Pierre-Nicholas}
}
@article {schmidt2014inclusion,
	title = {Inclusion of trial functions in the Langevin equation path integral ground state method: Application to parahydrogen clusters and their isotopologues},
	journal = {The Journal of chemical physics},
	volume = {140},
	number = {23},
	year = {2014},
	pages = {234101},
	publisher = {American Institute of Physics},
	author = {Schmidt, Matthew and Constable, Steve and Ing, Christopher and Roy, Pierre-Nicholas}
}
@article {schmidt2014inclusion,
	title = {Inclusion of trial functions in the Langevin equation path integral ground state method: Application to parahydrogen clusters and their isotopologues},
	journal = {The Journal of chemical physics},
	volume = {140},
	year = {2014},
	pages = {234101},
	publisher = {AIP},
	author = {Schmidt, Matthew and Constable, Steve and Ing, Christopher and Roy, Pierre-Nicholas}
}
@article {schmidt2014inclusion,
	title = {Inclusion of trial functions in the Langevin equation path integral ground state method: Application to parahydrogen clusters and their isotopologues},
	journal = {The Journal of chemical physics},
	volume = {140},
	year = {2014},
	pages = {234101},
	publisher = {AIP},
	author = {Schmidt, Matthew and Constable, Steve and Ing, Christopher and Roy, Pierre-Nicholas}
}
@article {zeng2014microscopic,
	title = {Microscopic molecular superfluid response: theory and simulations},
	journal = {Reports on Progress in Physics},
	volume = {77},
	year = {2014},
	pages = {046601},
	publisher = {IOP Publishing},
	author = {Zeng, Tao and Roy, Pierre-Nicholas}
}
@article {zeng2014microscopic,
	title = {Microscopic molecular superfluid response: theory and simulations},
	journal = {Reports on Progress in Physics},
	volume = {77},
	number = {4},
	year = {2014},
	pages = {046601},
	publisher = {IOP Publishing},
	author = {Zeng, Tao and Roy, Pierre-Nicholas}
}
@article {zeng2014microscopic,
	title = {Microscopic molecular superfluid response: theory and simulations},
	journal = {Reports on Progress in Physics},
	volume = {77},
	year = {2014},
	pages = {046601},
	publisher = {IOP Publishing},
	author = {Zeng, Tao and Roy, Pierre-Nicholas}
}
@article {zhang2014microwave,
	title = {Microwave and infrared spectra of CO{\textendash}(pH2) 2, CO{\textendash}(oD2) 2, and mixed CO{\textendash}pH2{\textendash}He trimers},
	journal = {Theoretical Chemistry Accounts},
	volume = {133},
	year = {2014},
	pages = {1568},
	publisher = {Springer Berlin Heidelberg},
	author = {Zhang, Xiao-Long and Li, Hui and Le Roy, Robert J and Roy, Pierre-Nicholas}
}
@article {zhang2014microwave,
	title = {Microwave and infrared spectra of CO{\textendash}(pH2) 2, CO{\textendash}(oD2) 2, and mixed CO{\textendash}pH2{\textendash}He trimers},
	journal = {Theoretical Chemistry Accounts},
	volume = {133},
	year = {2014},
	pages = {1568},
	publisher = {Springer Berlin Heidelberg},
	author = {Zhang, Xiao-Long and Li, Hui and Le Roy, Robert J and Roy, Pierre-Nicholas}
}
@article {herdman2014particle,
	title = {Particle entanglement in continuum many-body systems via quantum Monte Carlo},
	journal = {Physical Review B},
	volume = {89},
	year = {2014},
	pages = {140501},
	publisher = {American Physical Society},
	author = {Herdman, CM and Roy, P-N and Melko, RG and Del Maestro, A}
}
@article {herdman2014particle,
	title = {Particle entanglement in continuum many-body systems via quantum Monte Carlo},
	journal = {Physical Review B},
	volume = {89},
	year = {2014},
	pages = {140501},
	publisher = {American Physical Society},
	author = {Herdman, CM and Roy, P-N and Melko, RG and Del Maestro, A}
}
@article {herdman2014particle,
	title = {Particle entanglement in continuum many-body systems via quantum Monte Carlo},
	journal = {Physical Review B},
	volume = {89},
	number = {14},
	year = {2014},
	pages = {140501},
	publisher = {American Physical Society},
	author = {Herdman, CM and Roy, P-N and Melko, RG and Del Maestro, A}
}
@article {herdman2014path,
	title = {Path-integral Monte Carlo method for R{\'e}nyi entanglement entropies},
	journal = {Phys. Rev. E},
	volume = {90},
	year = {2014},
	pages = {013308},
	author = {Herdman, C.M. and Inglis, Stephen and Roy, P.-N. and Melko, R. G. and Del Maestro, A.}
}
@article {herdman2014path,
	title = {Path-integral Monte Carlo method for R{\'e}nyi entanglement entropies},
	journal = {Phys. Rev. E},
	volume = {90},
	year = {2014},
	pages = {013308},
	author = {Herdman, C.M. and Inglis, Stephen and Roy, P.-N. and Melko, R. G. and Del Maestro, A.}
}
@article {li2013analytic,
	title = {Analytic Morse/long-range potential energy surfaces and predicted infrared spectra for CO{\textendash}H2 dimer and frequency shifts of CO in (para-H2) NN= 1{\textendash}20 clusters},
	journal = {The Journal of chemical physics},
	volume = {139},
	year = {2013},
	pages = {164315},
	publisher = {AIP},
	author = {Li, Hui and Zhang, Xiao-Long and Le Roy, Robert J and Roy, Pierre-Nicholas}
}
@article {li2013analytic,
	title = {Analytic Morse/long-range potential energy surfaces and predicted infrared spectra for CO{\textendash}H2 dimer and frequency shifts of CO in (para-H2) NN= 1{\textendash}20 clusters},
	journal = {The Journal of chemical physics},
	volume = {139},
	year = {2013},
	pages = {164315},
	publisher = {AIP},
	author = {Li, Hui and Zhang, Xiao-Long and Le Roy, Robert J and Roy, Pierre-Nicholas}
}
@article {li2013analytic,
	title = {Analytic Morse/long-range potential energy surfaces and predicted infrared spectra for CO{\textendash}H2 dimer and frequency shifts of CO in (para-H2) NN= 1{\textendash}20 clusters},
	journal = {The Journal of chemical physics},
	volume = {139},
	number = {16},
	year = {2013},
	pages = {164315},
	publisher = {American Institute of Physics},
	author = {Li, Hui and Zhang, Xiao-Long and Le Roy, Robert J and Roy, Pierre-Nicholas}
}
@article {tritzant2013analytical,
	title = {On the analytical representation of free energy profiles with a Morse/long-range model: Application to the water dimer},
	journal = {The Journal of chemical physics},
	volume = {138},
	number = {23},
	year = {2013},
	pages = {234103},
	publisher = {American Institute of Physics},
	author = {Tritzant-Martinez, Yalina and Zeng, Tao and Broom, Aron and Meiering, Elizabeth and Le Roy, Robert J and Roy, Pierre-Nicholas}
}
@article {tritzant2013analytical,
	title = {On the analytical representation of free energy profiles with a Morse/long-range model: Application to the water dimer},
	journal = {The Journal of chemical physics},
	volume = {138},
	year = {2013},
	pages = {234103},
	publisher = {AIP},
	author = {Tritzant-Martinez, Yalina and Zeng, Tao and Broom, Aron and Meiering, Elizabeth and Le Roy, Robert J and Roy, Pierre-Nicholas}
}
@article {tritzant2013analytical,
	title = {On the analytical representation of free energy profiles with a Morse/long-range model: Application to the water dimer},
	journal = {The Journal of chemical physics},
	volume = {138},
	year = {2013},
	pages = {234103},
	publisher = {AIP},
	author = {Tritzant-Martinez, Yalina and Zeng, Tao and Broom, Aron and Meiering, Elizabeth and Le Roy, Robert J and Roy, Pierre-Nicholas}
}
@article {constable2013langevin,
	title = {Langevin equation path integral ground state},
	journal = {The Journal of Physical Chemistry A},
	volume = {117},
	year = {2013},
	pages = {7461{\textendash}7467},
	publisher = {American Chemical Society},
	author = {Constable, Steve and Schmidt, Matthew and Ing, Christopher and Zeng, Tao and Roy, Pierre-Nicholas}
}
@article {constable2013langevin,
	title = {Langevin equation path integral ground state},
	journal = {The Journal of Physical Chemistry A},
	volume = {117},
	year = {2013},
	pages = {7461{\textendash}7467},
	publisher = {American Chemical Society},
	author = {Constable, Steve and Schmidt, Matthew and Ing, Christopher and Zeng, Tao and Roy, Pierre-Nicholas}
}
@article {constable2013langevin,
	title = {Langevin equation path integral ground state},
	journal = {The Journal of Physical Chemistry A},
	volume = {117},
	number = {32},
	year = {2013},
	pages = {7461{\textendash}7467},
	publisher = {American Chemical Society},
	author = {Constable, Steve and Schmidt, Matthew and Ing, Christopher and Zeng, Tao and Roy, Pierre-Nicholas}
}
@article {guillon2013new,
	title = {A new post-quantization constrained propagator for rigid tops for use in path integral quantum simulations},
	journal = {The Journal of chemical physics},
	volume = {139},
	number = {18},
	year = {2013},
	pages = {184115},
	publisher = {American Institute of Physics},
	author = {Guillon, Gr{\'e}goire and Zeng, Tao and Roy, Pierre-Nicholas}
}
@article {guillon2013new,
	title = {A new post-quantization constrained propagator for rigid tops for use in path integral quantum simulations},
	journal = {The Journal of chemical physics},
	volume = {139},
	year = {2013},
	pages = {184115},
	publisher = {AIP},
	author = {Guillon, Gr{\'e}goire and Zeng, Tao and Roy, Pierre-Nicholas}
}
@article {guillon2013new,
	title = {A new post-quantization constrained propagator for rigid tops for use in path integral quantum simulations},
	journal = {The Journal of chemical physics},
	volume = {139},
	year = {2013},
	pages = {184115},
	publisher = {AIP},
	author = {Guillon, Gr{\'e}goire and Zeng, Tao and Roy, Pierre-Nicholas}
}
@conference {wang2013new,
	title = {A New Potential Energy Surface for H_2{\textendash}N_2O and PIMC Simulation Probing Superfluidity and Vibrational Frequency Shifts in Doped para-H_2 Clusters},
	booktitle = {68th International Symposium on Molecular Spectroscopy},
	year = {2013},
	pages = {EWG02},
	author = {Wang, Lecheng and Le Roy, Robert J and Roy, Pierre-Nicholas and Xie, Daiqian}
}
@article {wang2013new,
	title = {A new six-dimensional potential energy surface for H2{\textendash}N2O and its adiabatic-hindered-rotor treatment},
	journal = {The Journal of chemical physics},
	volume = {139},
	number = {3},
	year = {2013},
	pages = {034312},
	publisher = {American Institute of Physics},
	author = {Wang, Lecheng and Xie, Daiqian and Le Roy, Robert J and Roy, Pierre-Nicholas}
}
@article {wang2013new,
	title = {A new six-dimensional potential energy surface for H2{\textendash}N2O and its adiabatic-hindered-rotor treatment},
	journal = {The Journal of chemical physics},
	volume = {139},
	year = {2013},
	pages = {034312},
	publisher = {AIP},
	author = {Wang, Lecheng and Xie, Daiqian and Le Roy, Robert J and Roy, Pierre-Nicholas}
}
@article {wang2013new,
	title = {A new six-dimensional potential energy surface for H2{\textendash}N2O and its adiabatic-hindered-rotor treatment},
	journal = {The Journal of chemical physics},
	volume = {139},
	year = {2013},
	pages = {034312},
	publisher = {AIP},
	author = {Wang, Lecheng and Xie, Daiqian and Le Roy, Robert J and Roy, Pierre-Nicholas}
}
@article {guillon2013origin,
	title = {On the origin and convergence of a post-quantization constrained propagator for path integral simulations of rigid bodies},
	journal = {The Journal of chemical physics},
	volume = {138},
	number = {18},
	year = {2013},
	pages = {184101},
	publisher = {American Institute of Physics},
	author = {Guillon, Gr{\'e}goire and Zeng, Tao and Roy, Pierre-Nicholas}
}
@article {guillon2013origin,
	title = {On the origin and convergence of a post-quantization constrained propagator for path integral simulations of rigid bodies},
	journal = {The Journal of chemical physics},
	volume = {138},
	year = {2013},
	pages = {184101},
	publisher = {AIP},
	author = {Guillon, Gr{\'e}goire and Zeng, Tao and Roy, Pierre-Nicholas}
}
@article {guillon2013origin,
	title = {On the origin and convergence of a post-quantization constrained propagator for path integral simulations of rigid bodies},
	journal = {The Journal of chemical physics},
	volume = {138},
	year = {2013},
	pages = {184101},
	publisher = {AIP},
	author = {Guillon, Gr{\'e}goire and Zeng, Tao and Roy, Pierre-Nicholas}
}
@article {zeng2013probing,
	title = {Probing the superfluid response of para-hydrogen with a sulfur dioxide dopant},
	journal = {The journal of physical chemistry letters},
	volume = {4},
	year = {2013},
	pages = {2391{\textendash}2396},
	publisher = {American Chemical Society},
	author = {Zeng, Tao and Guillon, Grégoire and Cantin, Joshua T and Roy, Pierre-Nicholas}
}
@article {zeng2013probing,
	title = {Probing the superfluid response of para-hydrogen with a sulfur dioxide dopant},
	journal = {The journal of physical chemistry letters},
	volume = {4},
	year = {2013},
	pages = {2391{\textendash}2396},
	publisher = {American Chemical Society},
	author = {Zeng, Tao and Guillon, Grégoire and Cantin, Joshua T and Roy, Pierre-Nicholas}
}
@article {zeng2013probing,
	title = {Probing the superfluid response of para-hydrogen with a sulfur dioxide dopant},
	journal = {The journal of physical chemistry letters},
	volume = {4},
	number = {14},
	year = {2013},
	pages = {2391{\textendash}2396},
	publisher = {American Chemical Society},
	author = {Zeng, Tao and Guillon, Grégoire and Cantin, Joshua T and Roy, Pierre-Nicholas}
}
@article {zeng2013simulating,
	title = {Simulating asymmetric top impurities in superfluid clusters: a para-water dopant in para-hydrogen},
	journal = {The journal of physical chemistry letters},
	volume = {4},
	number = {1},
	year = {2013},
	pages = {18{\textendash}22},
	publisher = {American Chemical Society},
	author = {Zeng, Tao and Li, Hui and Roy, Pierre-Nicholas}
}
@conference {zeng2013superfluidity,
	title = {Superfluidity Hidden in a Forgotten Corner},
	booktitle = {68th International Symposium on Molecular Spectroscopy},
	year = {2013},
	pages = {EWG03},
	author = {Zeng, Tao and Guillon, Gr{\'e}goire and Roy, Pierre-Nicholas}
}
@conference {zeng2013superfluidity,
	title = {Superfluidity Hidden in a Forgotten Corner},
	booktitle = {68th International Symposium on Molecular Spectroscopy},
	year = {2013},
	pages = {EWG03},
	author = {Zeng, Tao and Guillon, Gr{\'e}goire and Roy, Pierre-Nicholas}
}
@conference {zeng2012asymmetric,
	title = {Asymmetric Top Rotors in Superfluid Para-Hydrogen Nano-Clusters},
	booktitle = {67th International Symposium on Molecular Spectroscopy},
	year = {2012},
	pages = {RI12},
	author = {Zeng, Tao and Li, Hui and Roy, Pierre-Nicholas}
}
@conference {roy2012dopant,
	title = {Dopant Rotation in Molecular Superfluid Clusters},
	booktitle = {67th International Symposium on Molecular Spectroscopy},
	year = {2012},
	pages = {RI06},
	author = {Roy, Pierre-Nicholas}
}
@conference {schmidt2012molecular,
	title = {Molecular Dynamics Simulations on Various Weakly Bound Water-Parahydrogen Systems at Ultracold Temperature},
	booktitle = {67th International Symposium on Molecular Spectroscopy},
	year = {2012},
	pages = {RI13},
	author = {Schmidt, Matthew and Constable, Stephen and Zeng, Tao and Yang, Jing and Nyman, Michael and Roy, Pierre-Nicholas and others}
}
@article {wang2012new,
	title = {A new four-dimensional ab initio potential energy surface for N2O{\textendash}He and vibrational band origin shifts for the N2O{\textendash}He N clusters with N= 1{\textendash}40},
	journal = {The Journal of chemical physics},
	volume = {137},
	number = {10},
	year = {2012},
	pages = {104311},
	publisher = {American Institute of Physics},
	author = {Wang, Lecheng and Xie, Daiqian and Le Roy, Robert J and Roy, Pierre-Nicholas}
}
@article {wang2012new,
	title = {A new four-dimensional ab initio potential energy surface for N2O{\textendash}He and vibrational band origin shifts for the N2O{\textendash}He N clusters with N= 1{\textendash}40},
	journal = {The Journal of chemical physics},
	volume = {137},
	year = {2012},
	pages = {104311},
	publisher = {AIP},
	author = {Wang, Lecheng and Xie, Daiqian and Le Roy, Robert J and Roy, Pierre-Nicholas}
}
@article {wang2012new,
	title = {A new four-dimensional ab initio potential energy surface for N2O{\textendash}He and vibrational band origin shifts for the N2O{\textendash}He N clusters with N= 1{\textendash}40},
	journal = {The Journal of chemical physics},
	volume = {137},
	year = {2012},
	pages = {104311},
	publisher = {AIP},
	author = {Wang, Lecheng and Xie, Daiqian and Le Roy, Robert J and Roy, Pierre-Nicholas}
}
@article {ing2012path,
	title = {A path-integral Langevin equation treatment of low-temperature doped helium clusters},
	journal = {The Journal of chemical physics},
	volume = {136},
	number = {22},
	year = {2012},
	pages = {224309},
	publisher = {American Institute of Physics},
	author = {Ing, Christopher and Hinsen, Konrad and Yang, Jing and Zeng, Toby and Li, Hui and Roy, Pierre-Nicholas}
}
@article {ing2012path,
	title = {A path-integral Langevin equation treatment of low-temperature doped helium clusters},
	journal = {The Journal of chemical physics},
	volume = {136},
	year = {2012},
	pages = {224309},
	publisher = {AIP},
	author = {Ing, Christopher and Hinsen, Konrad and Yang, Jing and Zeng, Toby and Li, Hui and Roy, Pierre-Nicholas}
}
@article {ing2012path,
	title = {A path-integral Langevin equation treatment of low-temperature doped helium clusters},
	journal = {The Journal of chemical physics},
	volume = {136},
	year = {2012},
	pages = {224309},
	publisher = {AIP},
	author = {Ing, Christopher and Hinsen, Konrad and Yang, Jing and Zeng, Toby and Li, Hui and Roy, Pierre-Nicholas}
}
@article {islam2012performance,
	title = {Performance of the SCC-DFTB model for description of five-membered ring carbohydrate conformations: comparison to force fields, high-level electronic structure methods, and experiment},
	journal = {Journal of chemical theory and computation},
	volume = {8},
	number = {7},
	year = {2012},
	pages = {2412{\textendash}2423},
	publisher = {American Chemical Society},
	author = {Islam, Shahidul M and Roy, Pierre-Nicholas}
}
@article {islam2012performance,
	title = {Performance of the SCC-DFTB model for description of five-membered ring carbohydrate conformations: comparison to force fields, high-level electronic structure methods, and experiment},
	journal = {Journal of chemical theory and computation},
	volume = {8},
	year = {2012},
	pages = {2412{\textendash}2423},
	publisher = {American Chemical Society},
	author = {Islam, Shahidul M and Roy, Pierre-Nicholas}
}
@article {islam2012performance,
	title = {Performance of the SCC-DFTB model for description of five-membered ring carbohydrate conformations: comparison to force fields, high-level electronic structure methods, and experiment},
	journal = {Journal of chemical theory and computation},
	volume = {8},
	year = {2012},
	pages = {2412{\textendash}2423},
	publisher = {American Chemical Society},
	author = {Islam, Shahidul M and Roy, Pierre-Nicholas}
}
@article {raston2012persistent,
	title = {Persistent molecular superfluid response in doped para-hydrogen clusters},
	journal = {Physical review letters},
	volume = {108},
	year = {2012},
	pages = {253402},
	publisher = {American Physical Society},
	author = {Raston, PL and J{\"a}ger, W and Li, H and Le Roy, RJ and Roy, P-N}
}
@article {raston2012persistent,
	title = {Persistent molecular superfluid response in doped para-hydrogen clusters},
	journal = {Physical review letters},
	volume = {108},
	number = {25},
	year = {2012},
	pages = {253402},
	publisher = {American Physical Society},
	author = {Raston, PL and J{\"a}ger, W and Li, H and Le Roy, RJ and Roy, P-N}
}
@article {raston2012persistent,
	title = {Persistent molecular superfluid response in doped para-hydrogen clusters},
	journal = {Physical review letters},
	volume = {108},
	year = {2012},
	pages = {253402},
	publisher = {American Physical Society},
	author = {Raston, PL and J{\"a}ger, W and Li, H and Le Roy, RJ and Roy, P-N}
}
@article {zeng2012simulating,
	title = {Simulating asymmetric top impurities in superfluid clusters: a para-water dopant in para-hydrogen},
	journal = {The journal of physical chemistry letters},
	volume = {4},
	year = {2012},
	pages = {18{\textendash}22},
	publisher = {American Chemical Society},
	author = {Zeng, Tao and Li, Hui and Roy, Pierre-Nicholas}
}
@article {zeng2012simulating,
	title = {Simulating asymmetric top impurities in superfluid clusters: a para-water dopant in para-hydrogen},
	journal = {The journal of physical chemistry letters},
	volume = {4},
	year = {2012},
	pages = {18{\textendash}22},
	publisher = {American Chemical Society},
	author = {Zeng, Tao and Li, Hui and Roy, Pierre-Nicholas}
}
@article {zeng2011adiabatic,
	title = {{\textquotedblleft}Adiabatic-hindered-rotor{\textquotedblright} treatment of the parahydrogen-water complex},
	journal = {The Journal of chemical physics},
	volume = {135},
	year = {2011},
	pages = {094304},
	publisher = {AIP},
	author = {Zeng, Tao and Li, Hui and Le Roy, Robert J and Roy, Pierre-Nicholas}
}
@article {zeng2011adiabatic,
	title = {{\textquotedblleft}Adiabatic-hindered-rotor{\textquotedblright} treatment of the parahydrogen-water complex},
	journal = {The Journal of chemical physics},
	volume = {135},
	number = {9},
	year = {2011},
	pages = {094304},
	publisher = {American Institute of Physics},
	author = {Zeng, Tao and Li, Hui and Le Roy, Robert J and Roy, Pierre-Nicholas}
}
@article {zeng2011adiabatic,
	title = {{\textquotedblleft}Adiabatic-hindered-rotor{\textquotedblright} treatment of the parahydrogen-water complex},
	journal = {The Journal of chemical physics},
	volume = {135},
	year = {2011},
	pages = {094304},
	publisher = {AIP},
	author = {Zeng, Tao and Li, Hui and Le Roy, Robert J and Roy, Pierre-Nicholas}
}
@conference {hinsen2011applications,
	title = {Applications of Path Integral Langevin Dynamics to Weakly Bound Clusters and Biological Molecules},
	booktitle = {66th International Symposium On Molecular Spectroscopy},
	volume = {66},
	year = {2011},
	pages = {EFB05},
	author = {Hinsen, Conrad and Yang, Jing and Roy, Pierre-Nicholas and others}
}
@article {islam2011conformational,
	title = {Conformational analysis of oligoarabinofuranosides: Overcoming torsional barriers with umbrella sampling},
	journal = {Journal of chemical theory and computation},
	volume = {7},
	year = {2011},
	pages = {2989{\textendash}3000},
	publisher = {American Chemical Society},
	author = {Islam, Shahidul M and Richards, Michele R and Taha, Hashem A and Byrns, Simon C and Lowary, Todd L and Roy, Pierre-Nicholas}
}
@article {islam2011conformational,
	title = {Conformational analysis of oligoarabinofuranosides: Overcoming torsional barriers with umbrella sampling},
	journal = {Journal of chemical theory and computation},
	volume = {7},
	year = {2011},
	pages = {2989{\textendash}3000},
	publisher = {American Chemical Society},
	author = {Islam, Shahidul M and Richards, Michele R and Taha, Hashem A and Byrns, Simon C and Lowary, Todd L and Roy, Pierre-Nicholas}
}
@article {islam2011conformational,
	title = {Conformational analysis of oligoarabinofuranosides: Overcoming torsional barriers with umbrella sampling},
	journal = {Journal of chemical theory and computation},
	volume = {7},
	number = {9},
	year = {2011},
	pages = {2989{\textendash}3000},
	publisher = {American Chemical Society},
	author = {Islam, Shahidul M and Richards, Michele R and Taha, Hashem A and Byrns, Simon C and Lowary, Todd L and Roy, Pierre-Nicholas}
}
@article {wong2011determination,
	title = {Determination of molecular vibrational state energies using the ab initio semiclassical initial value representation: Application to formaldehyde},
	journal = {The Journal of chemical physics},
	volume = {134},
	year = {2011},
	pages = {094110},
	publisher = {AIP},
	author = {Wong, Stephanie YY and Benoit, David M and Lewerenz, Marius and Brown, Alex and Roy, Pierre-Nicholas}
}
@article {wong2011determination,
	title = {Determination of molecular vibrational state energies using the ab initio semiclassical initial value representation: Application to formaldehyde},
	journal = {The Journal of chemical physics},
	volume = {134},
	year = {2011},
	pages = {094110},
	publisher = {AIP},
	author = {Wong, Stephanie YY and Benoit, David M and Lewerenz, Marius and Brown, Alex and Roy, Pierre-Nicholas}
}
@article {wong2011determination,
	title = {Determination of molecular vibrational state energies using the ab initio semiclassical initial value representation: Application to formaldehyde},
	journal = {The Journal of chemical physics},
	volume = {134},
	number = {9},
	year = {2011},
	pages = {094110},
	publisher = {American Institute of Physics},
	author = {Wong, Stephanie YY and Benoit, David M and Lewerenz, Marius and Brown, Alex and Roy, Pierre-Nicholas}
}
@conference {yang2011effective,
	title = {Effective Potential Approach to the Simulation of Large Para-Hydrogen Clusters and Droplets},
	booktitle = {66th International Symposium On Molecular Spectroscopy},
	volume = {66},
	year = {2011},
	pages = {ETJ14},
	author = {Yang, Jing and Roy, Pierre-Nicholas}
}
@article {zeng2011mixed,
	title = {MIXED CLUSTERS OF H $ _2 $ AND H $ _2 $ O: INSIGHTS FROM THEORY AND SIMULATIONS},
	year = {2011},
	publisher = {Ohio State University},
	author = {Zeng, Tao and Li, Hui and Le Roy, Robert J and Roy, Pierre-Nicholas}
}
@article {faruk2011simulation,
	title = {SIMULATION STUDIES OF THE VIBRATIONAL DYNAMICS OF $$$$\backslash$mathit para$$ $-HYDROGEN CLUSTERS},
	year = {2011},
	publisher = {Ohio State University},
	author = {Faruk, Nabil F and Yang, Jing and Le Roy, Robert J and Roy, Pierre-Nicholas}
}
@article {faruk2011simulation,
	title = {SIMULATION STUDIES OF THE VIBRATIONAL DYNAMICS OF $${$$\backslash$mathit para$}$ $-HYDROGEN CLUSTERS},
	year = {2011},
	publisher = {Ohio State University},
	author = {Faruk, Nabil F and Yang, Jing and Le Roy, Robert J and Roy, Pierre-Nicholas}
}
@conference {faruk2011simulation,
	title = {Simulation Studies of the Vibrational Dynamics of para-HYDROGEN Clusters},
	booktitle = {66th International Symposium On Molecular Spectroscopy},
	volume = {66},
	year = {2011},
	pages = {ETJ15},
	author = {Faruk, Nabil F and Yang, Jing and Le Roy, Robert J and Roy, Pierre-Nicholas}
}
@article {wang2011superfluid,
	title = {Superfluid response of 4 HeN{\textendash}N 2 O clusters probed by path integral Monte Carlo simulations},
	journal = {Journal of Molecular Spectroscopy},
	volume = {267},
	year = {2011},
	pages = {136{\textendash}143},
	publisher = {Academic Press},
	author = {Wang, Lecheng and Xie, Daiqian and Guo, Hua and Li, Hui and Le Roy, Robert J and Roy, Pierre-Nicholas}
}
@article {wang2011superfluid,
	title = {Superfluid response of 4 HeN{\textendash}N 2 O clusters probed by path integral Monte Carlo simulations},
	journal = {Journal of Molecular Spectroscopy},
	volume = {267},
	year = {2011},
	pages = {136{\textendash}143},
	publisher = {Academic Press},
	author = {Wang, Lecheng and Xie, Daiqian and Guo, Hua and Li, Hui and Le Roy, Robert J and Roy, Pierre-Nicholas}
}
@article {wang2011superfluid,
	title = {Superfluid response of 4HeN{\textendash}N2O clusters probed by path integral Monte Carlo simulations},
	journal = {Journal of Molecular Spectroscopy},
	volume = {267},
	number = {1-2},
	year = {2011},
	pages = {136{\textendash}143},
	publisher = {Academic Press},
	author = {Wang, Lecheng and Xie, Daiqian and Guo, Hua and Li, Hui and Le Roy, Robert J and Roy, Pierre-Nicholas}
}
@conference {li2011theoretical,
	title = {Theoretical and Experimental Study of the Rovibrational Spectra of CO_2-(para-H_2)-He Trimers},
	booktitle = {66th International Symposium On Molecular Spectroscopy},
	volume = {66},
	year = {2011},
	pages = {ETI09},
	author = {Li, Hui and Le Roy, Robert J and Roy, Pierre-Nicholas and McKellar, ARW}
}
@article {li2011theoretical,
	title = {Theoretical and Experimental Study of Weakly Bound CO2{\textendash}(p H2) 2 Trimers},
	journal = {The Journal of Physical Chemistry A},
	volume = {115},
	number = {25},
	year = {2011},
	pages = {7327{\textendash}7337},
	publisher = {American Chemical Society},
	author = {Li, Hui and McKellar, ARW and Le Roy, Robert J and Roy, Pierre-Nicholas}
}
@article {li2011theoretical,
	title = {Theoretical and Experimental Study of Weakly Bound CO2{\textendash}(p H2) 2 Trimers},
	journal = {The Journal of Physical Chemistry A},
	volume = {115},
	year = {2011},
	pages = {7327{\textendash}7337},
	publisher = {ACS Publications},
	author = {Li, Hui and McKellar, ARW and Le Roy, Robert J and Roy, Pierre-Nicholas}
}
@article {li2011theoretical,
	title = {Theoretical and Experimental Study of Weakly Bound CO2{\textendash}(p H2) 2 Trimers},
	journal = {The Journal of Physical Chemistry A},
	volume = {115},
	year = {2011},
	pages = {7327{\textendash}7337},
	publisher = {ACS Publications},
	author = {Li, Hui and McKellar, ARW and Le Roy, Robert J and Roy, Pierre-Nicholas}
}
@article {taha2011theoretical,
	title = {Theoretical investigations on the conformation of the β-D-arabinofuranoside ring},
	journal = {Journal of chemical theory and computation},
	volume = {7},
	number = {2},
	year = {2011},
	pages = {420{\textendash}432},
	publisher = {American Chemical Society},
	author = {Taha, Hashem A and Roy, Pierre-Nicholas and Lowary, Todd L}
}
@article {li2010adiabatic,
	title = {An {\textquotedblleft}adiabatic-hindered-rotor{\textquotedblright} treatment allows para-H 2 to be treated as if it were spherical},
	journal = {The Journal of chemical physics},
	volume = {133},
	year = {2010},
	pages = {104305},
	publisher = {AIP},
	author = {Li, Hui and Roy, Pierre-Nicholas and Le Roy, Robert J}
}
@article {li2010adiabatic,
	title = {An {\textquotedblleft}adiabatic-hindered-rotor{\textquotedblright} treatment allows para-H 2 to be treated as if it were spherical},
	journal = {The Journal of chemical physics},
	volume = {133},
	year = {2010},
	pages = {104305},
	publisher = {AIP},
	author = {Li, Hui and Roy, Pierre-Nicholas and Le Roy, Robert J}
}
@article {li2010adiabatic,
	title = {An {\textquotedblleft}adiabatic-hindered-rotor{\textquotedblright} treatment allows para-H 2 to be treated as if it were spherical},
	journal = {The Journal of chemical physics},
	volume = {133},
	number = {10},
	year = {2010},
	pages = {104305},
	publisher = {American Institute of Physics},
	author = {Li, Hui and Roy, Pierre-Nicholas and Le Roy, Robert J}
}
@article {li2010analytic,
	title = {Analytic Morse/long-range potential energy surfaces and predicted infrared spectra for CO 2{\textendash}H 2},
	journal = {The Journal of chemical physics},
	volume = {132},
	year = {2010},
	pages = {214309},
	publisher = {AIP},
	author = {Li, Hui and Roy, Pierre-Nicholas and Le Roy, Robert J}
}
@article {li2010analytic,
	title = {Analytic Morse/long-range potential energy surfaces and predicted infrared spectra for CO 2{\textendash}H 2},
	journal = {The Journal of chemical physics},
	volume = {132},
	number = {21},
	year = {2010},
	pages = {214309},
	publisher = {American Institute of Physics},
	author = {Li, Hui and Roy, Pierre-Nicholas and Le Roy, Robert J}
}
@article {li2010analytic,
	title = {Analytic Morse/long-range potential energy surfaces and predicted infrared spectra for CO 2{\textendash}H 2},
	journal = {The Journal of chemical physics},
	volume = {132},
	year = {2010},
	pages = {214309},
	publisher = {AIP},
	author = {Li, Hui and Roy, Pierre-Nicholas and Le Roy, Robert J}
}
@article {taha2010conformational,
	title = {Conformational Analysis of Arabinofuranosides: Prediction of 3 JH, H Using MD Simulations with DFT-Derived Spin- Spin Coupling Profiles},
	journal = {Journal of chemical theory and computation},
	volume = {6},
	number = {1},
	year = {2010},
	pages = {212{\textendash}222},
	publisher = {American Chemical Society},
	author = {Taha, Hashem A and Castillo, Norberto and Sears, Devin N and Wasylishen, Roderick E and Lowary, Todd L and Roy, Pierre-Nicholas}
}
@article {li2010molecular,
	title = {Molecular superfluid: nonclassical rotations in doped para-hydrogen clusters},
	journal = {Physical review letters},
	volume = {105},
	year = {2010},
	pages = {133401},
	publisher = {American Physical Society},
	author = {Li, Hui and Le Roy, Robert J and Roy, Pierre-Nicholas and McKellar, ARW}
}
@article {li2010molecular,
	title = {Molecular superfluid: nonclassical rotations in doped para-hydrogen clusters},
	journal = {Physical review letters},
	volume = {105},
	year = {2010},
	pages = {133401},
	publisher = {American Physical Society},
	author = {Li, Hui and Le Roy, Robert J and Roy, Pierre-Nicholas and McKellar, ARW}
}
@article {li2010molecular,
	title = {Molecular superfluid: nonclassical rotations in doped para-hydrogen clusters},
	journal = {Physical review letters},
	volume = {105},
	number = {13},
	year = {2010},
	pages = {133401},
	publisher = {American Physical Society},
	author = {Li, Hui and Le Roy, Robert J and Roy, Pierre-Nicholas and McKellar, ARW}
}
@conference {wang2010new,
	title = {a New Potential Energy Surface for N_2O{\textendash}He, and Pimc Simulations Probing Infrared Spectra and Superfluidity},
	booktitle = {65th International Symposium On Molecular Spectroscopy},
	volume = {65},
	year = {2010},
	pages = {RI07},
	author = {Wang, Lecheng and Xie, Daiqian and Li, Hui and Le Roy, Robert J and Roy, Pierre-Nicholas}
}
@article {roy2010quantum,
	title = {Quantum dynamics of confined molecules},
	journal = {Phys. Rev. Lett},
	volume = {105},
	year = {2010},
	pages = {133401},
	author = {Roy, Pierre Nicholas}
}
@conference {li2010quantum,
	title = {Quantum Monte Carlo Prediction of Vibrational Frequency Shifts for CO{\textendash}(p-H_2) _n Clusters},
	booktitle = {65th International Symposium On Molecular Spectroscopy},
	volume = {65},
	year = {2010},
	pages = {MF03},
	author = {Li, Hui and Le Roy, Robert J and Roy, Pierre-Nicholas}
}
@conference {li2010superfluid,
	title = {Superfluid Effects in PARA-H_2 Clusters Probed by CO_2 Rotation-Vibration Transitions},
	booktitle = {65th International Symposium On Molecular Spectroscopy},
	volume = {65},
	year = {2010},
	pages = {MF01},
	author = {Li, Hui and Le Roy, Robert J and Roy, Pierre-Nicholas and McKellar, ARW}
}
@conference {li2010theoretical,
	title = {Theoretical and Experimental Study of the Infrared Spectra of CO_2-(para-H_2) _2 Trimers},
	booktitle = {65th International Symposium On Molecular Spectroscopy},
	volume = {65},
	year = {2010},
	pages = {MF02},
	author = {Li, Hui and McKellar, ARW and Le Roy, Robert J and Roy, Andpierre-Nicholas}
}
@article {taha2010theoretical,
	title = {Theoretical investigations on the conformation of the $\beta$-D-arabinofuranoside ring},
	journal = {Journal of chemical theory and computation},
	volume = {7},
	year = {2010},
	pages = {420{\textendash}432},
	publisher = {American Chemical Society},
	author = {Taha, Hashem A and Roy, Pierre-Nicholas and Lowary, Todd L}
}
@article {taha2010theoretical,
	title = {Theoretical investigations on the conformation of the β-D-arabinofuranoside ring},
	journal = {Journal of chemical theory and computation},
	volume = {7},
	year = {2010},
	pages = {420{\textendash}432},
	publisher = {American Chemical Society},
	author = {Taha, Hashem A and Roy, Pierre-Nicholas and Lowary, Todd L}
}
@article {li2010theoretical,
	title = {Theoretical study of the microwave spectrum of isotopologues of OCS{\textendash}(He) 2},
	journal = {Canadian Journal of Chemistry},
	volume = {88},
	year = {2010},
	pages = {1146{\textendash}1154},
	author = {Li, Hui and Liu, Yong Dong and J{\"a}ger, Wolfgang and Le Roy, Robert J and Roy, Pierre-Nicholas}
}
@article {li2010theoretical,
	title = {Theoretical study of the microwave spectrum of isotopologues of OCS{\textendash}(He) 2},
	journal = {Canadian Journal of Chemistry},
	volume = {88},
	year = {2010},
	pages = {1146{\textendash}1154},
	author = {Li, Hui and Liu, Yong Dong and J{\"a}ger, Wolfgang and Le Roy, Robert J and Roy, Pierre-Nicholas}
}
@article {li2010theoretical,
	title = {Theoretical study of the microwave spectrum of isotopologues of OCS{\textendash}(He) 2},
	journal = {Canadian Journal of Chemistry},
	volume = {88},
	number = {11},
	year = {2010},
	pages = {1146{\textendash}1154},
	author = {Li, Hui and Liu, Yongdong and J{\"a}ger, Wolfgang and Le Roy, Robert J and Roy, Pierre-Nicholas}
}
@article {wong2009ab,
	title = {Ab initio electronic structure and direct dynamics simulations of CH3OCl 1},
	journal = {Canadian Journal of Chemistry},
	volume = {87},
	year = {2009},
	pages = {1022{\textendash}1029},
	publisher = {NRC Research Press},
	author = {Wong, Stephanie YY and Roy, Pierre-Nicholas and Brown, Alex}
}
@article {wong2009ab,
	title = {Ab initio electronic structure and direct dynamics simulations of CH3OCl 1},
	journal = {Canadian Journal of Chemistry},
	volume = {87},
	year = {2009},
	pages = {1022{\textendash}1029},
	publisher = {NRC Research Press},
	author = {Wong, Stephanie YY and Roy, Pierre-Nicholas and Brown, Alex}
}
@article {wong2009ab,
	title = {Ab initio electronic structure and direct dynamics simulations of CH3OCl},
	journal = {Canadian Journal of Chemistry},
	volume = {87},
	number = {7},
	year = {2009},
	pages = {1022{\textendash}1029},
	author = {Wong, Stephanie YY and Roy, Pierre-Nicholas and Brown, Alex}
}
@article {taha2009conformational,
	title = {Conformational Analysis of Arabinofuranosides: Prediction of 3 JH, H Using MD Simulations with DFT-Derived Spin- Spin Coupling Profiles},
	journal = {Journal of chemical theory and computation},
	volume = {6},
	year = {2009},
	pages = {212{\textendash}222},
	publisher = {American Chemical Society},
	author = {Taha, Hashem A and Castillo, Norberto and Sears, Devin N and Wasylishen, Roderick E and Lowary, Todd L and Roy, Pierre-Nicholas}
}
@article {taha2009conformational,
	title = {Conformational Analysis of Arabinofuranosides: Prediction of 3 JH, H Using MD Simulations with DFT-Derived Spin- Spin Coupling Profiles},
	journal = {Journal of chemical theory and computation},
	volume = {6},
	year = {2009},
	pages = {212{\textendash}222},
	publisher = {American Chemical Society},
	author = {Taha, Hashem A and Castillo, Norberto and Sears, Devin N and Wasylishen, Roderick E and Lowary, Todd L and Roy, Pierre-Nicholas}
}
@article {taha2009conformational,
	title = {Conformational studies of methyl $\beta$-D-arabinofuranoside using the AMBER/GLYCAM approach},
	journal = {Journal of chemical theory and computation},
	volume = {5},
	year = {2009},
	pages = {430{\textendash}438},
	publisher = {American Chemical Society},
	author = {Taha, Hashem A and Castillo, Norberto and Roy, Pierre-Nicholas and Lowary, Todd L}
}
@article {taha2009conformational,
	title = {Conformational studies of methyl β-D-arabinofuranoside using the AMBER/GLYCAM approach},
	journal = {Journal of chemical theory and computation},
	volume = {5},
	number = {2},
	year = {2009},
	pages = {430{\textendash}438},
	publisher = {American Chemical Society},
	author = {Taha, Hashem A and Castillo, Norberto and Roy, Pierre-Nicholas and Lowary, Todd L}
}
@article {taha2009conformational,
	title = {Conformational studies of methyl β-D-arabinofuranoside using the AMBER/GLYCAM approach},
	journal = {Journal of chemical theory and computation},
	volume = {5},
	year = {2009},
	pages = {430{\textendash}438},
	publisher = {American Chemical Society},
	author = {Taha, Hashem A and Castillo, Norberto and Roy, Pierre-Nicholas and Lowary, Todd L}
}
@article {li2009path,
	title = {Path-integral Monte Carlo simulation of $ν$ 3 vibrational shifts for CO 2 in (He) n clusters critically tests the He{\textendash}CO 2 potential energy surface},
	journal = {The Journal of chemical physics},
	volume = {130},
	year = {2009},
	pages = {144305},
	publisher = {AIP},
	author = {Li, Hui and Blinov, Nicholas and Roy, Pierre-Nicholas and Le Roy, Robert J}
}
@article {li2009path,
	title = {Path-integral Monte Carlo simulation of $ν$ 3 vibrational shifts for CO 2 in (He) n clusters critically tests the He{\textendash}CO 2 potential energy surface},
	journal = {The Journal of chemical physics},
	volume = {130},
	year = {2009},
	pages = {144305},
	publisher = {AIP},
	author = {Li, Hui and Blinov, Nicholas and Roy, Pierre-Nicholas and Le Roy, Robert J}
}
@article {li2009path,
	title = {Path-integral Monte Carlo simulation of ν 3 vibrational shifts for CO 2 in (He) n clusters critically tests the He{\textendash}CO 2 potential energy surface},
	journal = {The Journal of chemical physics},
	volume = {130},
	number = {14},
	year = {2009},
	pages = {144305},
	publisher = {American Institute of Physics},
	author = {Li, Hui and Blinov, Nicholas and Roy, Pierre-Nicholas and Le Roy, Robert J}
}
@conference {li2009quantum,
	title = {Quantum Solvation of CO_2 by he Atoms: from Onset to Nanodroplet},
	booktitle = {64th International Symposium On Molecular Spectroscopy},
	volume = {64},
	year = {2009},
	pages = {FB01},
	author = {Li, Hui and Roy, Pierre-Nicholas and Le Roy, Robert J}
}
@article {cuervo2009weakly,
	title = {Weakly bound complexes trapped in quantum matrices: Structure, energetics, and isomer coexistence in (para-H 2) N (ortho-D 2) 3 clusters},
	journal = {The Journal of chemical physics},
	volume = {131},
	year = {2009},
	pages = {114302},
	publisher = {AIP},
	author = {Cuervo, Javier Eduardo and Roy, Pierre-Nicholas}
}
@article {cuervo2009weakly,
	title = {Weakly bound complexes trapped in quantum matrices: Structure, energetics, and isomer coexistence in (para-H 2) N (ortho-D 2) 3 clusters},
	journal = {The Journal of chemical physics},
	volume = {131},
	year = {2009},
	pages = {114302},
	publisher = {AIP},
	author = {Cuervo, Javier Eduardo and Roy, Pierre-Nicholas}
}
@article {cuervo2009weakly,
	title = {Weakly bound complexes trapped in quantum matrices: Structure, energetics, and isomer coexistence in (para-H 2) N (ortho-D 2) 3 clusters},
	journal = {The Journal of chemical physics},
	volume = {131},
	number = {11},
	year = {2009},
	pages = {114302},
	publisher = {American Institute of Physics},
	author = {Cuervo, Javier Eduardo and Roy, Pierre-Nicholas}
}
@article {seo2008approach,
	title = {Approach for the Simulation and Modeling of Flexible Rings: Application to the $\alpha$-d-Arabinofuranoside Ring, a Key Constituent of Polysaccharides from Mycobacterium tuberculosis},
	journal = {Journal of chemical theory and computation},
	volume = {4},
	year = {2008},
	pages = {184},
	publisher = {NIH Public Access},
	author = {Seo, Mikyung and Castillo, Norberto and Ganzynkowicz, Robert and Daniels, Charlisa R and Woods, Robert J and Lowary, Todd L and Roy, Pierre-Nicholas}
}
@article {seo2008approach,
	title = {Approach for the simulation and modeling of flexible rings: Application to the α-d-arabinofuranoside ring, a key constituent of polysaccharides from mycobacterium tuberculosis},
	journal = {Journal of chemical theory and computation},
	volume = {4},
	number = {1},
	year = {2008},
	pages = {184{\textendash}191},
	publisher = {American Chemical Society},
	author = {Seo, Mikyung and Castillo, Norberto and Ganzynkowicz, Robert and Daniels, Charlisa R and Woods, Robert J and Lowary, Todd L and Roy, Pierre-Nicholas}
}
@article {seo2008approach,
	title = {Approach for the Simulation and Modeling of Flexible Rings: Application to the α-d-Arabinofuranoside Ring, a Key Constituent of Polysaccharides from Mycobacterium tuberculosis},
	journal = {Journal of chemical theory and computation},
	volume = {4},
	year = {2008},
	pages = {184},
	publisher = {NIH Public Access},
	author = {Seo, Mikyung and Castillo, Norberto and Ganzynkowicz, Robert and Daniels, Charlisa R and Woods, Robert J and Lowary, Todd L and Roy, Pierre-Nicholas}
}
@article {kitova2008elucidating,
	title = {Elucidating the intermolecular interactions within a desolvated protein- ligand complex. An experimental and computational study},
	journal = {Journal of the American Chemical Society},
	volume = {130},
	year = {2008},
	pages = {1214{\textendash}1226},
	publisher = {American Chemical Society},
	author = {Kitova, Elena N and Seo, Mikyung and Roy, Pierre-Nicholas and Klassen, John S}
}
@article {kitova2008elucidating,
	title = {Elucidating the intermolecular interactions within a desolvated protein- ligand complex. An experimental and computational study},
	journal = {Journal of the American Chemical Society},
	volume = {130},
	number = {4},
	year = {2008},
	pages = {1214{\textendash}1226},
	publisher = {American Chemical Society},
	author = {Kitova, Elena N and Seo, Mikyung and Roy, Pierre-Nicholas and Klassen, John S}
}
@article {kitova2008elucidating,
	title = {Elucidating the intermolecular interactions within a desolvated protein- ligand complex. An experimental and computational study},
	journal = {Journal of the American Chemical Society},
	volume = {130},
	year = {2008},
	pages = {1214{\textendash}1226},
	publisher = {American Chemical Society},
	author = {Kitova, Elena N and Seo, Mikyung and Roy, Pierre-Nicholas and Klassen, John S}
}
@article {li2008path,
	title = {Path integral Monte Carlo study of CO 2 solvation in He 4 clusters},
	journal = {The Journal of chemical physics},
	volume = {128},
	year = {2008},
	pages = {224513},
	publisher = {AIP},
	author = {Li, Zheng and Wang, Lecheng and Ran, Hong and Xie, Daiqian and Blinov, N and Roy, P-N and Guo, Hua}
}
@article {li2008path,
	title = {Path integral Monte Carlo study of CO 2 solvation in He 4 clusters},
	journal = {The Journal of chemical physics},
	volume = {128},
	year = {2008},
	pages = {224513},
	publisher = {AIP},
	author = {Li, Zheng and Wang, Lecheng and Ran, Hong and Xie, Daiqian and Blinov, N and Roy, P-N and Guo, Hua}
}
@article {li2008path,
	title = {Path integral Monte Carlo study of CO 2 solvation in He 4 clusters},
	journal = {The Journal of chemical physics},
	volume = {128},
	number = {22},
	year = {2008},
	pages = {224513},
	publisher = {American Institute of Physics},
	author = {Li, Zheng and Wang, Lecheng and Ran, Hong and Xie, Daiqian and Blinov, N and Roy, P-N and Guo, Hua}
}
@article {li2008quantum,
	title = {QUANTUM MONTH CARLO PREDICTION OF VIBRATIONAL FREQUENCY SHIFTS OF $(${$$\backslash$rm He$}$) _N $-CO $ _2 $ CLUSTERS},
	year = {2008},
	publisher = {Ohio State University},
	author = {Li, Hui and Le Roy, Robert J and Blinov, Nicholas and Roy, Pierre-Nicholas}
}
@article {li2008quantum,
	title = {QUANTUM MONTH CARLO PREDICTION OF VIBRATIONAL FREQUENCY SHIFTS OF $($$$\backslash$rm He$$) _N $-CO $ _2 $ CLUSTERS},
	year = {2008},
	publisher = {Ohio State University},
	author = {Li, Hui and Le Roy, Robert J and Blinov, Nicholas and Roy, Pierre-Nicholas}
}
@article {cuervo2008solid,
	title = {On the solid-and liquidlike nature of quantum clusters in their ground state},
	journal = {The Journal of chemical physics},
	volume = {128},
	year = {2008},
	pages = {224509},
	publisher = {AIP},
	author = {Cuervo, Javier Eduardo and Roy, Pierre-Nicholas}
}
@article {cuervo2008solid,
	title = {On the solid-and liquidlike nature of quantum clusters in their ground state},
	journal = {The Journal of chemical physics},
	volume = {128},
	number = {22},
	year = {2008},
	pages = {224509},
	publisher = {American Institute of Physics},
	author = {Cuervo, Javier Eduardo and Roy, Pierre-Nicholas}
}
@article {cuervo2008solid,
	title = {On the solid-and liquidlike nature of quantum clusters in their ground state},
	journal = {The Journal of chemical physics},
	volume = {128},
	year = {2008},
	pages = {224509},
	publisher = {AIP},
	author = {Cuervo, Javier Eduardo and Roy, Pierre-Nicholas}
}
@article {issack2007geometric,
	title = {Geometric constraints in semiclassical initial value representation calculations in Cartesian coordinates: Excited states},
	journal = {The Journal of chemical physics},
	volume = {126},
	number = {2},
	year = {2007},
	pages = {024111},
	publisher = {American Institute of Physics},
	author = {Issack, Bilkiss B and Roy, Pierre-Nicholas}
}
@article {issack2007geometric,
	title = {Geometric constraints in semiclassical initial value representation calculations in Cartesian coordinates: Excited states},
	journal = {The Journal of chemical physics},
	volume = {126},
	year = {2007},
	pages = {024111},
	publisher = {AIP},
	author = {Issack, Bilkiss B and Roy, Pierre-Nicholas}
}
@article {issack2007geometric,
	title = {Geometric constraints in semiclassical initial value representation calculations in Cartesian coordinates: Excited states},
	journal = {The Journal of chemical physics},
	volume = {126},
	year = {2007},
	pages = {024111},
	publisher = {AIP},
	author = {Issack, Bilkiss B and Roy, Pierre-Nicholas}
}
@conference {roy2007phys,
	title = {PHYS 136-Quantum molecular dynamics and quantum statistics: Imaginary and real time treatments},
	booktitle = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {234},
	year = {2007},
	publisher = {AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
	organization = {AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
	author = {Roy, Pierre-Nicholas and Blinov, Nicholas and Issack, Bilkiss}
}
@conference {seo2007phys,
	title = {PHYS 434-Intermolecular interactions of charged protein-ligand complexes in the gas phase: A molecular dynamics study},
	booktitle = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {234},
	year = {2007},
	publisher = {AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
	organization = {AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
	author = {Seo, Mikyung and Kitova, Elena N and Klassen, John S and Roy, Pierre-Nicholas}
}
@article {issack2007quantum,
	title = {Quantum molecular dynamics of hydrogen bonded complexes of rigid molecules using the semiclassical initial value representation in Cartesian coordinates},
	journal = {The Journal of chemical physics},
	volume = {127},
	number = {5},
	year = {2007},
	pages = {054105},
	publisher = {American Institute of Physics},
	author = {Issack, Bilkiss B and Roy, Pierre-Nicholas}
}
@article {issack2007quantum,
	title = {Quantum molecular dynamics of hydrogen bonded complexes of rigid molecules using the semiclassical initial value representation in Cartesian coordinates},
	journal = {The Journal of chemical physics},
	volume = {127},
	year = {2007},
	pages = {054105},
	publisher = {AIP},
	author = {Issack, Bilkiss B and Roy, Pierre-Nicholas}
}
@article {issack2007quantum,
	title = {Quantum molecular dynamics of hydrogen bonded complexes of rigid molecules using the semiclassical initial value representation in Cartesian coordinates},
	journal = {The Journal of chemical physics},
	volume = {127},
	year = {2007},
	pages = {054105},
	publisher = {AIP},
	author = {Issack, Bilkiss B and Roy, Pierre-Nicholas}
}
@inbook {blinov2007rotations,
	title = {Rotations and exchange in doped helium clusters: Insight from imaginary-time correlation functions},
	year = {2007},
	author = {Blinov, Nicholas and Roy, Pierre-Nicholas}
}
@article {issack2007semiclassical,
	title = {Semiclassical initial value representation treatment of a hydrogen bonded complex of rigid water molecules from a single trajectory in Cartesian coordinates},
	journal = {The Journal of chemical physics},
	volume = {127},
	year = {2007},
	pages = {144306},
	publisher = {AIP},
	author = {Issack, Bilkiss B and Roy, Pierre-Nicholas}
}
@article {issack2007semiclassical,
	title = {Semiclassical initial value representation treatment of a hydrogen bonded complex of rigid water molecules from a single trajectory in Cartesian coordinates},
	journal = {The Journal of chemical physics},
	volume = {127},
	number = {14},
	year = {2007},
	pages = {144306},
	publisher = {American Institute of Physics},
	author = {Issack, Bilkiss B and Roy, Pierre-Nicholas}
}
@article {issack2007semiclassical,
	title = {Semiclassical initial value representation treatment of a hydrogen bonded complex of rigid water molecules from a single trajectory in Cartesian coordinates},
	journal = {The Journal of chemical physics},
	volume = {127},
	year = {2007},
	pages = {144306},
	publisher = {AIP},
	author = {Issack, Bilkiss B and Roy, Pierre-Nicholas}
}
@article {roy2007weakly,
	title = {WEAKLY BOUND QUANTUM CLUSTERS AT ULTRA LOW TEMPERATURES: RIGID OR LIQUID?},
	year = {2007},
	publisher = {Ohio State University},
	author = {Roy, Pierre-Nicholas and Cuervo, Javier and Boninsegni, Massimo}
}
@article {nightingale2006excited,
	title = {Excited states of weakly bound bosonic clusters: Discrete variable representation and quantum Monte Carlo},
	journal = {The Journal of Physical Chemistry A},
	volume = {110},
	number = {16},
	year = {2006},
	pages = {5391{\textendash}5394},
	publisher = {ACS Publications},
	author = {Nightingale, MP and Roy, Pierre-Nicholas}
}
@article {nightingale2006excited,
	title = {Excited states of weakly bound bosonic clusters: Discrete variable representation and quantum Monte Carlo},
	journal = {The Journal of Physical Chemistry A},
	volume = {110},
	year = {2006},
	pages = {5391{\textendash}5394},
	publisher = {ACS Publications},
	author = {Nightingale, MP and Roy, Pierre-Nicholas}
}
@article {nightingale2006excited,
	title = {Excited states of weakly bound bosonic clusters: Discrete variable representation and quantum Monte Carlo},
	journal = {The Journal of Physical Chemistry A},
	volume = {110},
	year = {2006},
	pages = {5391{\textendash}5394},
	publisher = {ACS Publications},
	author = {Nightingale, MP and Roy, Pierre-Nicholas}
}
@conference {huh2006inclusion,
	title = {Inclusion of inversion symmetry in centroid molecular dynamics},
	booktitle = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {231},
	year = {2006},
	publisher = {AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
	organization = {AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
	author = {Huh, Yoonjung and Roy, Pierre-Nicholas}
}
@article {huh2006inclusion,
	title = {Inclusion of inversion symmetry in centroid molecular dynamics: A possible avenue to recover quantum coherence},
	journal = {The Journal of chemical physics},
	volume = {125},
	number = {16},
	year = {2006},
	pages = {164103},
	publisher = {American Institute of Physics},
	author = {Huh, Yoonjung and Roy, Pierre-Nicholas}
}
@article {huh2006inclusion,
	title = {Inclusion of inversion symmetry in centroid molecular dynamics: A possible avenue to recover quantum coherence},
	journal = {The Journal of chemical physics},
	volume = {125},
	year = {2006},
	pages = {164103},
	publisher = {AIP},
	author = {Huh, Yoonjung and Roy, Pierre-Nicholas}
}
@article {huh2006inclusion,
	title = {Inclusion of inversion symmetry in centroid molecular dynamics: A possible avenue to recover quantum coherence},
	journal = {The Journal of chemical physics},
	volume = {125},
	year = {2006},
	pages = {164103},
	publisher = {AIP},
	author = {Huh, Yoonjung and Roy, Pierre-Nicholas}
}
@article {roy2006molecular,
	title = {Molecular dynamics with quantum statistics: time correlation functions and weakly bound nano-clusters},
	journal = {Theoretical Chemistry Accounts},
	volume = {116},
	year = {2006},
	pages = {274{\textendash}280},
	publisher = {Springer-Verlag},
	author = {Roy, Pierre-Nicholas}
}
@article {roy2006molecular,
	title = {Molecular dynamics with quantum statistics: time correlation functions and weakly bound nano-clusters},
	journal = {Theoretical Chemistry Accounts},
	volume = {116},
	year = {2006},
	pages = {274{\textendash}280},
	publisher = {Springer-Verlag},
	author = {Roy, Pierre-Nicholas}
}
@article {roy2006molecular,
	title = {Molecular dynamics with quantum statistics: time correlation functions and weakly bound nano-clusters},
	journal = {Theoretical Chemistry Accounts},
	volume = {116},
	number = {1},
	year = {2006},
	pages = {274{\textendash}280},
	publisher = {Springer-Verlag},
	author = {Roy, Pierre-Nicholas}
}
@conference {roy2006molecular,
	title = {Molecular rotation in doped quantum clusters},
	booktitle = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {231},
	year = {2006},
	publisher = {AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
	organization = {AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
	author = {Roy, Pierre-Nicholas and Blinov, Nicholas}
}
@article {cuervo2006path,
	title = {Path integral ground state study of finite-size systems: Application to small (parahydrogen) N (N= 2{\textendash}20) clusters},
	journal = {The Journal of chemical physics},
	volume = {125},
	year = {2006},
	pages = {124314},
	publisher = {AIP},
	author = {Cuervo, Javier Eduardo and Roy, Pierre-Nicholas}
}
@article {cuervo2006path,
	title = {Path integral ground state study of finite-size systems: Application to small (parahydrogen) N (N= 2{\textendash}20) clusters},
	journal = {The Journal of chemical physics},
	volume = {125},
	year = {2006},
	pages = {124314},
	publisher = {AIP},
	author = {Cuervo, Javier Eduardo and Roy, Pierre-Nicholas}
}
@article {cuervo2006path,
	title = {Path integral ground state study of finite-size systems: Application to small (parahydrogen) N (N= 2{\textendash}20) clusters},
	journal = {The Journal of chemical physics},
	volume = {125},
	number = {12},
	year = {2006},
	pages = {124314},
	publisher = {American Institute of Physics},
	author = {Cuervo, Javier Eduardo and Roy, Pierre-Nicholas}
}
@booklet {xu2006recurrences,
	title = {Recurrences in rotational dynamics and experimental measurement of superfluidity in doped helium clusters},
	volume = {124},
	year = {2006},
	pages = {081101},
	publisher = {AIP},
	author = {Xu, Yunjie and Blinov, Nicholas and J{\"a}ger, Wolfgang and Roy, Pierre-Nicholas}
}
@booklet {xu2006recurrences,
	title = {Recurrences in rotational dynamics and experimental measurement of superfluidity in doped helium clusters},
	volume = {124},
	year = {2006},
	pages = {081101},
	publisher = {AIP},
	author = {Xu, Yunjie and Blinov, Nicholas and J{\"a}ger, Wolfgang and Roy, Pierre-Nicholas}
}
@booklet {xu2006recurrences,
	title = {Recurrences in rotational dynamics and experimental measurement of superfluidity in doped helium clusters},
	year = {2006},
	publisher = {American Institute of Physics},
	author = {Xu, Yunjie and Blinov, Nicholas and Jaeger, Wolfgang and Roy, Pierre-Nicholas}
}
@conference {blinov2006recurrences,
	title = {Recurrences in rotational dynamics and superfluid response in doped He-HCCCN and He-N 2 O clusters},
	booktitle = {APS March Meeting Abstracts},
	year = {2006},
	pages = {P11{\textendash}002},
	author = {Blinov, Nikolay and Roy, Pierre-Nicholas and J{\"a}ger, Wolfgang}
}
@article {topic2006rotational,
	title = {Rotational spectrum of cyanoacetylene solvated with helium atoms},
	journal = {The Journal of chemical physics},
	volume = {125},
	year = {2006},
	pages = {144310},
	publisher = {AIP},
	author = {Topic, W and J{\"a}ger, W and Blinov, N and Roy, P-N and Botti, M and Moroni, S}
}
@article {topic2006rotational,
	title = {Rotational spectrum of cyanoacetylene solvated with helium atoms},
	journal = {The Journal of chemical physics},
	volume = {125},
	year = {2006},
	pages = {144310},
	publisher = {AIP},
	author = {Topic, W and J{\"a}ger, W and Blinov, N and Roy, P-N and Botti, M and Moroni, S}
}
@article {topic2006rotational,
	title = {Rotational spectrum of cyanoacetylene solvated with helium atoms},
	journal = {The Journal of chemical physics},
	volume = {125},
	number = {14},
	year = {2006},
	pages = {144310},
	publisher = {AIP Publishing},
	author = {Topic, W and J{\"a}ger, W and Blinov, N and Roy, P-N and Botti, M and Moroni, Saverio}
}
@article {blinov2005effect,
	title = {Effect of exchange on the rotational dynamics of doped helium clusters},
	journal = {Journal of low temperature physics},
	volume = {140},
	year = {2005},
	pages = {253{\textendash}267},
	publisher = {Springer Netherlands},
	author = {Blinov, N and Roy, P-N}
}
@article {blinov2005effect,
	title = {Effect of exchange on the rotational dynamics of doped helium clusters},
	journal = {Journal of low temperature physics},
	volume = {140},
	year = {2005},
	pages = {253{\textendash}267},
	publisher = {Springer Netherlands},
	author = {Blinov, N and Roy, P-N}
}
@article {blinov2005effect,
	title = {Effect of exchange on the rotational dynamics of doped helium clusters},
	journal = {Journal of low temperature physics},
	volume = {140},
	number = {3},
	year = {2005},
	pages = {253{\textendash}267},
	publisher = {Kluwer Academic Publishers-Plenum Publishers},
	author = {Blinov, N and Roy, P-N}
}
@article {issack2005geometric,
	title = {Geometric constraints in semiclassical initial value representation calculations in Cartesian coordinates: Accurate reduction in zero-point energy},
	journal = {The Journal of chemical physics},
	volume = {123},
	year = {2005},
	pages = {084103},
	publisher = {AIP},
	author = {Issack, Bilkiss B and Roy, Pierre-Nicholas}
}
@article {issack2005geometric,
	title = {Geometric constraints in semiclassical initial value representation calculations in Cartesian coordinates: Accurate reduction in zero-point energy},
	journal = {The Journal of chemical physics},
	volume = {123},
	year = {2005},
	pages = {084103},
	publisher = {AIP},
	author = {Issack, Bilkiss B and Roy, Pierre-Nicholas}
}
@article {issack2005geometric,
	title = {Geometric constraints in semiclassical initial value representation calculations in Cartesian coordinates: Accurate reduction in zero-point energy},
	journal = {The Journal of chemical physics},
	volume = {123},
	number = {8},
	year = {2005},
	pages = {084103},
	publisher = {American Institute of Physics},
	author = {Issack, Bilkiss B and Roy, Pierre-Nicholas}
}
@article {cuervo2005path,
	title = {Path integral ground state with a fourth-order propagator: Application to condensed helium},
	journal = {The Journal of chemical physics},
	volume = {122},
	year = {2005},
	pages = {114504},
	publisher = {AIP},
	author = {Cuervo, Javier E and Roy, Pierre-Nicholas and Boninsegni, Massimo}
}
@article {cuervo2005path,
	title = {Path integral ground state with a fourth-order propagator: Application to condensed helium},
	journal = {The Journal of chemical physics},
	volume = {122},
	number = {11},
	year = {2005},
	pages = {114504},
	publisher = {American Institute of Physics},
	author = {Cuervo, Javier E and Roy, Pierre-Nicholas and Boninsegni, Massimo}
}
@article {cuervo2005path,
	title = {Path integral ground state with a fourth-order propagator: Application to condensed helium},
	journal = {The Journal of chemical physics},
	volume = {122},
	year = {2005},
	pages = {114504},
	publisher = {AIP},
	author = {Cuervo, Javier E and Roy, Pierre-Nicholas and Boninsegni, Massimo}
}
@article {moffatt2004calculation,
	title = {On the calculation of single-particle time correlation functions from Bose{\textendash}Einstein centroid dynamics},
	journal = {The Journal of chemical physics},
	volume = {120},
	year = {2004},
	pages = {4614{\textendash}4618},
	publisher = {AIP},
	author = {Moffatt, Paul and Blinov, Nicholas and Roy, Pierre-Nicholas}
}
@article {moffatt2004calculation,
	title = {On the calculation of single-particle time correlation functions from Bose{\textendash}Einstein centroid dynamics},
	journal = {The Journal of chemical physics},
	volume = {120},
	number = {10},
	year = {2004},
	pages = {4614{\textendash}4618},
	publisher = {American Institute of Physics},
	author = {Moffatt, Paul and Blinov, Nicholas and Roy, Pierre-Nicholas}
}
@article {moffatt2004calculation,
	title = {On the calculation of single-particle time correlation functions from Bose{\textendash}Einstein centroid dynamics},
	journal = {The Journal of chemical physics},
	volume = {120},
	year = {2004},
	pages = {4614{\textendash}4618},
	publisher = {AIP},
	author = {Moffatt, Paul and Blinov, Nicholas and Roy, Pierre-Nicholas}
}
@article {blinov2004connection,
	title = {Connection between the observable and centroid structural properties of a quantum fluid: application to liquid para-hydrogen},
	journal = {The Journal of chemical physics},
	volume = {120},
	year = {2004},
	pages = {3759{\textendash}3764},
	publisher = {AIP},
	author = {Blinov, Nicholas and Roy, Pierre-Nicholas}
}
@article {blinov2004connection,
	title = {Connection between the observable and centroid structural properties of a quantum fluid: application to liquid para-hydrogen},
	journal = {The Journal of chemical physics},
	volume = {120},
	year = {2004},
	pages = {3759{\textendash}3764},
	publisher = {AIP},
	author = {Blinov, Nicholas and Roy, Pierre-Nicholas}
}
@article {blinov2004connection,
	title = {Connection between the observable and centroid structural properties of a quantum fluid: application to liquid para-hydrogen},
	journal = {The Journal of chemical physics},
	volume = {120},
	number = {8},
	year = {2004},
	pages = {3759{\textendash}3764},
	publisher = {American Institute of Physics},
	author = {Blinov, Nicholas and Roy, Pierre-Nicholas}
}
@article {liu2004energy,
	title = {Energy levels and wave functions of weakly-bound 4 He x 20 Ne y H (x+ y= 2) systems using Pekeris coordinates and a symmetry-adapted Lanczos approach},
	journal = {The Journal of chemical physics},
	volume = {121},
	year = {2004},
	pages = {6282{\textendash}6289},
	publisher = {AIP},
	author = {Liu, Yong Dong and Roy, Pierre-Nicholas}
}
@article {liu2004energy,
	title = {Energy levels and wave functions of weakly-bound 4 He x 20 Ne y H (x+ y= 2) systems using Pekeris coordinates and a symmetry-adapted Lanczos approach},
	journal = {The Journal of chemical physics},
	volume = {121},
	number = {13},
	year = {2004},
	pages = {6282{\textendash}6289},
	publisher = {American Institute of Physics},
	author = {Liu, Yong Dong and Roy, Pierre-Nicholas}
}
@article {liu2004energy,
	title = {Energy levels and wave functions of weakly-bound 4 He x 20 Ne y H (x+ y= 2) systems using Pekeris coordinates and a symmetry-adapted Lanczos approach},
	journal = {The Journal of chemical physics},
	volume = {121},
	year = {2004},
	pages = {6282{\textendash}6289},
	publisher = {AIP},
	author = {Liu, Yong Dong and Roy, Pierre-Nicholas}
}
@conference {roy2004path,
	title = {Path integral method to study rotations in doped helium clusters: application to He-N-OCS and He-N-N2O.},
	booktitle = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {227},
	year = {2004},
	pages = {U248{\textendash}U248},
	publisher = {AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
	organization = {AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
	author = {Roy, PN and Blinov, N}
}
@article {blinov2004path,
	title = {Path integral Monte Carlo approach for weakly bound van der Waals complexes with rotations: Algorithm and benchmark calculations},
	journal = {The Journal of chemical physics},
	volume = {120},
	year = {2004},
	pages = {5916{\textendash}5931},
	publisher = {AIP},
	author = {Blinov, Nicholas and Song, XiaoGeng and Roy, Pierre-Nicholas}
}
@article {blinov2004path,
	title = {Path integral Monte Carlo approach for weakly bound van der Waals complexes with rotations: Algorithm and benchmark calculations},
	journal = {The Journal of chemical physics},
	volume = {120},
	number = {13},
	year = {2004},
	pages = {5916{\textendash}5931},
	publisher = {American Institute of Physics},
	author = {Blinov, Nicholas and Song, XiaoGeng and Roy, Pierre-Nicholas}
}
@article {blinov2004path,
	title = {Path integral Monte Carlo approach for weakly bound van der Waals complexes with rotations: Algorithm and benchmark calculations},
	journal = {The Journal of chemical physics},
	volume = {120},
	year = {2004},
	pages = {5916{\textendash}5931},
	publisher = {AIP},
	author = {Blinov, Nicholas and Song, XiaoGeng and Roy, Pierre-Nicholas}
}
@article {moroni2004quantum,
	title = {Quantum Monte Carlo study of helium clusters doped with nitrous oxide: Quantum solvation and rotational dynamics},
	journal = {The Journal of chemical physics},
	volume = {121},
	number = {8},
	year = {2004},
	pages = {3577{\textendash}3581},
	publisher = {American Institute of Physics},
	author = {Moroni, Saverio and Blinov, Nicholas and Roy, Pierre-Nicholas}
}
@article {moroni2004quantum,
	title = {Quantum Monte Carlo study of helium clusters doped with nitrous oxide: Quantum solvation and rotational dynamics},
	journal = {The Journal of chemical physics},
	volume = {121},
	year = {2004},
	pages = {3577{\textendash}3581},
	publisher = {AIP},
	author = {Moroni, Saverio and Blinov, Nicholas and Roy, Pierre-Nicholas}
}
@article {moroni2004quantum,
	title = {Quantum Monte Carlo study of helium clusters doped with nitrous oxide: Quantum solvation and rotational dynamics},
	journal = {The Journal of chemical physics},
	volume = {121},
	year = {2004},
	pages = {3577{\textendash}3581},
	publisher = {AIP},
	author = {Moroni, Saverio and Blinov, Nicholas and Roy, Pierre-Nicholas}
}
@article {song2004rotational,
	title = {Rotational spectrum, potential energy surface, and bound states of the weakly bound complex He{\textendash}N 2 O},
	journal = {The Journal of chemical physics},
	volume = {121},
	year = {2004},
	pages = {12308{\textendash}12314},
	publisher = {AIP},
	author = {Song, XiaoGeng and Xu, Yunjie and Roy, Pierre-Nicholas and J{\"a}ger, Wolfgang}
}
@article {song2004rotational,
	title = {Rotational spectrum, potential energy surface, and bound states of the weakly bound complex He{\textendash}N 2 O},
	journal = {The Journal of chemical physics},
	volume = {121},
	number = {24},
	year = {2004},
	pages = {12308{\textendash}12314},
	publisher = {American Institute of Physics},
	author = {Song, XiaoGeng and Xu, Yunjie and Roy, Pierre-Nicholas and J{\"a}ger, Wolfgang}
}
@article {song2004rotational,
	title = {Rotational spectrum, potential energy surface, and bound states of the weakly bound complex He{\textendash}N 2 O},
	journal = {The Journal of chemical physics},
	volume = {121},
	year = {2004},
	pages = {12308{\textendash}12314},
	publisher = {AIP},
	author = {Song, XiaoGeng and Xu, Yunjie and Roy, Pierre-Nicholas and J{\"a}ger, Wolfgang}
}
@article {roy2003energy,
	title = {Energy levels and wave functions of weakly bound bosonic trimers using Pekeris coordinates and a symmetry-adapted Lanczos approach},
	journal = {The Journal of chemical physics},
	volume = {119},
	year = {2003},
	pages = {5437{\textendash}5443},
	publisher = {AIP},
	author = {Roy, Pierre-Nicholas}
}
@article {roy2003energy,
	title = {Energy levels and wave functions of weakly bound bosonic trimers using Pekeris coordinates and a symmetry-adapted Lanczos approach},
	journal = {The Journal of chemical physics},
	volume = {119},
	number = {11},
	year = {2003},
	pages = {5437{\textendash}5443},
	publisher = {American Institute of Physics},
	author = {Roy, Pierre-Nicholas}
}
@article {roy2003energy,
	title = {Energy levels and wave functions of weakly bound bosonic trimers using Pekeris coordinates and a symmetry-adapted Lanczos approach},
	journal = {The Journal of chemical physics},
	volume = {119},
	year = {2003},
	pages = {5437{\textendash}5443},
	publisher = {AIP},
	author = {Roy, Pierre-Nicholas}
}
@article {harland2003initial,
	title = {An initial value representation semiclassical approach for the study of molecular systems with geometric constraints},
	journal = {The Journal of chemical physics},
	volume = {118},
	year = {2003},
	pages = {4791{\textendash}4806},
	publisher = {AIP},
	author = {Harland, Ben B and Roy, Pierre-Nicholas}
}
@article {harland2003initial,
	title = {An initial value representation semiclassical approach for the study of molecular systems with geometric constraints},
	journal = {The Journal of chemical physics},
	volume = {118},
	year = {2003},
	pages = {4791{\textendash}4806},
	publisher = {AIP},
	author = {Harland, Ben B and Roy, Pierre-Nicholas}
}
@article {harland2003initial,
	title = {An initial value representation semiclassical approach for the study of molecular systems with geometric constraints},
	journal = {The Journal of chemical physics},
	volume = {118},
	number = {11},
	year = {2003},
	pages = {4791{\textendash}4806},
	publisher = {American Institute of Physics},
	author = {Harland, Ben B and Roy, Pierre-Nicholas}
}
@booklet {loppnow2002advances,
	title = {Advances in Chemical Physics. Volume 121 Edited by I. Prigogine (University of Texas at Austin and Universit{\'e} Libre de Bruxelles) and SA Rice (University of Chicago). J. Wiley \& Sons: New York. 2002. x+ 558 pp. $175.00. ISBN 0-471-20504-4.},
	year = {2002},
	publisher = {American Chemical Society},
	author = {Loppnow, Glen R and Roy, Pierre-Nicholas}
}
@article {roy2002centroid,
	title = {Centroid dynamics with quantum statistics},
	journal = {Israel journal of chemistry},
	volume = {42},
	year = {2002},
	pages = {183{\textendash}190},
	publisher = {Wiley Online Library},
	author = {Roy, Pierre-Nicholas and Blinov, Nicholas}
}
@article {roy2002centroid,
	title = {Centroid dynamics with quantum statistics},
	journal = {Israel journal of chemistry},
	volume = {42},
	year = {2002},
	pages = {183{\textendash}190},
	publisher = {Wiley Online Library},
	author = {Roy, Pierre-Nicholas and Blinov, Nicholas}
}
@article {roy2002centroid,
	title = {Centroid dynamics with quantum statistics},
	journal = {Israel journal of chemistry},
	volume = {42},
	number = {2-3},
	year = {2002},
	pages = {183{\textendash}190},
	publisher = {WILEY-VCH Verlag Weinheim},
	author = {Roy, Pierre-Nicholas and Blinov, Nicholas}
}
@article {blinov2002effective,
	title = {An effective centroid Hamiltonian and its associated centroid dynamics for indistinguishable particles in a harmonic trap},
	journal = {The Journal of chemical physics},
	volume = {116},
	year = {2002},
	pages = {4808{\textendash}4818},
	publisher = {AIP},
	author = {Blinov, Nicholas and Roy, Pierre-Nicholas}
}
@article {blinov2002effective,
	title = {An effective centroid Hamiltonian and its associated centroid dynamics for indistinguishable particles in a harmonic trap},
	journal = {The Journal of chemical physics},
	volume = {116},
	number = {12},
	year = {2002},
	pages = {4808{\textendash}4818},
	publisher = {American Institute of Physics},
	author = {Blinov, Nicholas and Roy, Pierre-Nicholas}
}
@article {blinov2002effective,
	title = {An effective centroid Hamiltonian and its associated centroid dynamics for indistinguishable particles in a harmonic trap},
	journal = {The Journal of chemical physics},
	volume = {116},
	year = {2002},
	pages = {4808{\textendash}4818},
	publisher = {AIP},
	author = {Blinov, Nicholas and Roy, Pierre-Nicholas}
}
@conference {roy2001molecular,
	title = {Molecular dynamics with quantum statistics: A path integral approach.},
	booktitle = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
	volume = {222},
	year = {2001},
	pages = {U234{\textendash}U234},
	publisher = {AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
	organization = {AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
	author = {Roy, PN and Blinov, N}
}
@article {blinov2001operator,
	title = {Operator formulation of centroid dynamics for Bose{\textendash}Einstein and Fermi{\textendash}Dirac statistics},
	journal = {The Journal of Chemical Physics},
	volume = {115},
	year = {2001},
	pages = {7822{\textendash}7831},
	publisher = {AIP},
	author = {Blinov, Nicholas and Roy, Pierre-Nicholas}
}
@article {blinov2001operator,
	title = {Operator formulation of centroid dynamics for Bose{\textendash}Einstein and Fermi{\textendash}Dirac statistics},
	journal = {The Journal of Chemical Physics},
	volume = {115},
	year = {2001},
	pages = {7822{\textendash}7831},
	publisher = {AIP},
	author = {Blinov, Nicholas and Roy, Pierre-Nicholas}
}
@article {blinov2001operator,
	title = {Operator formulation of centroid dynamics for Bose{\textendash}Einstein and Fermi{\textendash}Dirac statistics},
	journal = {The Journal of Chemical Physics},
	volume = {115},
	number = {17},
	year = {2001},
	pages = {7822{\textendash}7831},
	publisher = {American Institute of Physics},
	author = {Blinov, Nicholas and Roy, Pierre-Nicholas}
}
@article {blinov2001path,
	title = {Path integral formulation of centroid dynamics for systems obeying Bose{\textendash}Einstein statistics},
	journal = {The Journal of Chemical Physics},
	volume = {115},
	year = {2001},
	pages = {4484{\textendash}4495},
	publisher = {AIP},
	author = {Blinov, Nicholas V and Roy, Pierre-Nicholas and Voth, Gregory A}
}
@article {blinov2001path,
	title = {Path integral formulation of centroid dynamics for systems obeying Bose{\textendash}Einstein statistics},
	journal = {The Journal of Chemical Physics},
	volume = {115},
	number = {10},
	year = {2001},
	pages = {4484{\textendash}4495},
	publisher = {American Institute of Physics},
	author = {Blinov, Nicholas V and Roy, Pierre-Nicholas and Voth, Gregory A}
}
@article {blinov2001path,
	title = {Path integral formulation of centroid dynamics for systems obeying Bose{\textendash}Einstein statistics},
	journal = {The Journal of Chemical Physics},
	volume = {115},
	year = {2001},
	pages = {4484{\textendash}4495},
	publisher = {AIP},
	author = {Blinov, Nicholas V and Roy, Pierre-Nicholas and Voth, Gregory A}
}
@article {calaminici2001v,
	title = {V 3: Structure and vibrations from density functional theory, Franck{\textendash}Condon factors, and the pulsed-field ionization zero-electron-kinetic energy spectrum},
	journal = {The Journal of Chemical Physics},
	volume = {114},
	year = {2001},
	pages = {4036{\textendash}4044},
	publisher = {AIP},
	author = {Calaminici, Patrizia and K{\"o}ster, Andreas M and Carrington Jr, Tucker and Roy, Pierre{\textendash}Nicholas and Russo, Nino and Salahub, Dennis R}
}
@article {calaminici2001v,
	title = {V 3: Structure and vibrations from density functional theory, Franck{\textendash}Condon factors, and the pulsed-field ionization zero-electron-kinetic energy spectrum},
	journal = {The Journal of Chemical Physics},
	volume = {114},
	number = {9},
	year = {2001},
	pages = {4036{\textendash}4044},
	publisher = {American Institute of Physics},
	author = {Calaminici, Patrizia and K{\"o}ster, Andreas M and Carrington Jr, Tucker and Roy, Pierre{\textendash}Nicholas and Russo, Nino and Salahub, Dennis R}
}
@article {calaminici2001v,
	title = {V 3: Structure and vibrations from density functional theory, Franck{\textendash}Condon factors, and the pulsed-field ionization zero-electron-kinetic energy spectrum},
	journal = {The Journal of Chemical Physics},
	volume = {114},
	year = {2001},
	pages = {4036{\textendash}4044},
	publisher = {AIP},
	author = {Calaminici, Patrizia and K{\"o}ster, Andreas M and Carrington Jr, Tucker and Roy, Pierre{\textendash}Nicholas and Russo, Nino and Salahub, Dennis R}
}
@article {reichman2000feynman,
	title = {A Feynman path centroid dynamics approach for the computation of time correlation functions involving nonlinear operators},
	journal = {The Journal of Chemical Physics},
	volume = {113},
	year = {2000},
	pages = {919{\textendash}929},
	publisher = {AIP},
	author = {Reichman, David R and Roy, Pierre-Nicholas and Jang, Seogjoo and Voth, Gregory A}
}
@article {reichman2000feynman,
	title = {A Feynman path centroid dynamics approach for the computation of time correlation functions involving nonlinear operators},
	journal = {The Journal of Chemical Physics},
	volume = {113},
	year = {2000},
	pages = {919{\textendash}929},
	publisher = {AIP},
	author = {Reichman, David R and Roy, Pierre-Nicholas and Jang, Seogjoo and Voth, Gregory A}
}
@article {reichman2000feynman,
	title = {A Feynman path centroid dynamics approach for the computation of time correlation functions involving nonlinear operators},
	journal = {The Journal of Chemical Physics},
	volume = {113},
	number = {3},
	year = {2000},
	pages = {919{\textendash}929},
	publisher = {American Institute of Physics},
	author = {Reichman, David R and Roy, Pierre-Nicholas and Jang, Seogjoo and Voth, Gregory A}
}
@article {roy2000gas,
	title = {Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry-Time-dependent Hartree approaches for the study of Intramolecular dynamics in dimer},
	journal = {Journal of Chemical Physics},
	volume = {112},
	number = {24},
	year = {2000},
	pages = {10778{\textendash}10786},
	publisher = {[New York, etc.]: American Institute of Physics.},
	author = {Roy, Pierre-Nicholas and Light, John C}
}
@article {reichman2000theoretical,
	title = {Theoretical Methods and Algorithms-A Feynman path centroid dynamics approach for the computation of time correlation functions involving nonlinear operators},
	journal = {Journal of Chemical Physics},
	volume = {113},
	number = {3},
	year = {2000},
	pages = {919{\textendash}929},
	publisher = {[New York, etc.]: American Institute of Physics.},
	author = {Reichman, David R and Roy, Pierre-Nicholas and Jang, Seogjoo and Voth, Gregory A}
}
@article {roy2000time,
	title = {Time-dependent Hartree approaches for the study of intramolecular dynamics in dimer systems},
	journal = {The Journal of Chemical Physics},
	volume = {112},
	number = {24},
	year = {2000},
	pages = {10778{\textendash}10786},
	publisher = {American Institute of Physics},
	author = {Roy, Pierre-Nicholas and Light, John C}
}
@article {roy2000time,
	title = {Time-dependent Hartree approaches for the study of intramolecular dynamics in dimer systems},
	journal = {The Journal of Chemical Physics},
	volume = {112},
	year = {2000},
	pages = {10778{\textendash}10786},
	publisher = {AIP},
	author = {Roy, Pierre-Nicholas and Light, John C}
}
@article {roy2000time,
	title = {Time-dependent Hartree approaches for the study of intramolecular dynamics in dimer systems},
	journal = {The Journal of Chemical Physics},
	volume = {112},
	year = {2000},
	pages = {10778{\textendash}10786},
	publisher = {AIP},
	author = {Roy, Pierre-Nicholas and Light, John C}
}
@article {roy1999feynman,
	title = {On the Feynman path centroid density for Bose-Einstein and Fermi-Dirac statistics},
	journal = {The Journal of chemical physics},
	volume = {110},
	year = {1999},
	pages = {3647{\textendash}3652},
	publisher = {AIP},
	author = {Roy, Pierre-Nicholas and Voth, Gregory A}
}
@article {roy1999feynman,
	title = {On the Feynman path centroid density for Bose-Einstein and Fermi-Dirac statistics},
	journal = {The Journal of chemical physics},
	volume = {110},
	number = {8},
	year = {1999},
	pages = {3647{\textendash}3652},
	publisher = {American Institute of Physics},
	author = {Roy, Pierre-Nicholas and Voth, Gregory A}
}
@article {roy1999feynman,
	title = {On the Feynman path centroid density for Bose-Einstein and Fermi-Dirac statistics},
	journal = {The Journal of chemical physics},
	volume = {110},
	year = {1999},
	pages = {3647{\textendash}3652},
	publisher = {AIP},
	author = {Roy, Pierre-Nicholas and Voth, Gregory A}
}
@article {roy1999feynman,
	title = {Feynman path centroid dynamics for Fermi{\textendash}Dirac statistics},
	journal = {The Journal of chemical physics},
	volume = {111},
	year = {1999},
	pages = {5303{\textendash}5305},
	publisher = {AIP},
	author = {Roy, Pierre-Nicholas and Jang, Seogjoo and Voth, Gregory A}
}
@article {roy1999feynman,
	title = {Feynman path centroid dynamics for Fermi{\textendash}Dirac statistics},
	journal = {The Journal of chemical physics},
	volume = {111},
	year = {1999},
	pages = {5303{\textendash}5305},
	publisher = {AIP},
	author = {Roy, Pierre-Nicholas and Jang, Seogjoo and Voth, Gregory A}
}
@article {roy1999feynman,
	title = {Feynman path centroid dynamics for Fermi{\textendash}Dirac statistics},
	journal = {The Journal of chemical physics},
	volume = {111},
	number = {12},
	year = {1999},
	pages = {5303{\textendash}5305},
	publisher = {American Institute of Physics},
	author = {Roy, Pierre-Nicholas and Jang, Seogjoo and Voth, Gregory A}
}
@article {roy1996direct,
	title = {A direct-operation Lanczos approach for calculating energy levels},
	journal = {Chemical physics letters},
	volume = {257},
	year = {1996},
	pages = {98{\textendash}104},
	publisher = {North-Holland},
	author = {Roy, Pierre-Nicholas and Carrington, Tucker}
}
@article {roy1996direct,
	title = {A direct-operation Lanczos approach for calculating energy levels},
	journal = {Chemical physics letters},
	volume = {257},
	year = {1996},
	pages = {98{\textendash}104},
	publisher = {North-Holland},
	author = {Roy, Pierre-Nicholas and Carrington, Tucker}
}
@article {roy1996direct,
	title = {A direct-operation Lanczos approach for calculating energy levels},
	journal = {Chemical physics letters},
	volume = {257},
	number = {1-2},
	year = {1996},
	pages = {98{\textendash}104},
	publisher = {North-Holland},
	author = {Roy, Pierre-Nicholas and Carrington Jr, Tucker}
}
@article {yang1996structures,
	title = {Structures of Some Metal Clusters Determined by PFI-ZEKE Photoelectron Spectroscopy and Density Functional Theory},
	journal = {FRONTIERS SCIENCE SERIES},
	year = {1996},
	pages = {135{\textendash}144},
	publisher = {UNIVERSAL ACADEMY PRESS, INC.},
	author = {Yang, D-S and Martinez, A and Roy, P-N and Rayner, D and Zgierski, M and Carrington, T and Salahub, D and Hackett, PA}
}
@article {yang1996structures,
	title = {Structures of Some Metal Clusters Determined by PFI-ZEKE Photoelectron Spectroscopy and Density Functional Theory},
	journal = {FRONTIERS SCIENCE SERIES},
	year = {1996},
	pages = {135{\textendash}144},
	publisher = {UNIVERSAL ACADEMY PRESS, INC.},
	author = {Yang, D-S and Martinez, A and Roy, P-N and Rayner, D and Zgierski, M and Carrington, T and Salahub, D and Hackett, PA}
}
@article {yang1996vibrational,
	title = {Vibrational and geometric structures of Nb3C2 and Nb3C+ 2 from pulsed field ionization-zero electron kinetic energy photoelectron spectra and density functional calculations},
	journal = {The Journal of chemical physics},
	volume = {105},
	year = {1996},
	pages = {10663{\textendash}10671},
	publisher = {AIP},
	author = {Yang, Dong-Sheng and Zgierski, Marek Z and B{\'e}rces, Attila and Hackett, Peter A and Roy, Pierre-Nicholas and Martinez, Ana and Carrington Jr, Tucker and Salahub, Dennis R and Fournier, Ren{\'e} and Pang, Tao and others}
}
@article {yang1996vibrational,
	title = {Vibrational and geometric structures of Nb3C2 and Nb3C+ 2 from pulsed field ionization-zero electron kinetic energy photoelectron spectra and density functional calculations},
	journal = {The Journal of chemical physics},
	volume = {105},
	number = {24},
	year = {1996},
	pages = {10663{\textendash}10671},
	publisher = {American Institute of Physics},
	author = {Yang, Dong-Sheng and Zgierski, Marek Z and B{\'e}rces, Attila and Hackett, Peter A and Roy, Pierre-Nicholas and Martinez, Ana and Carrington Jr, Tucker and Salahub, Dennis R and Fournier, Ren{\'e} and Pang, Tao and others}
}
@article {yang1996vibrational,
	title = {Vibrational and geometric structures of Nb3C2 and Nb3C+ 2 from pulsed field ionization-zero electron kinetic energy photoelectron spectra and density functional calculations},
	journal = {The Journal of chemical physics},
	volume = {105},
	year = {1996},
	pages = {10663{\textendash}10671},
	publisher = {AIP},
	author = {Yang, Dong-Sheng and Zgierski, Marek Z and B{\'e}rces, Attila and Hackett, Peter A and Roy, Pierre-Nicholas and Martinez, Ana and Carrington Jr, Tucker and Salahub, Dennis R and Fournier, Ren{\'e} and Pang, Tao and others}
}
@article {roy1995evaluation,
	title = {An evaluation of methods designed to calculate energy levels in a selected range and application to a (one-dimensional) Morse oscillator and (three-dimensional) HCN/HNC},
	journal = {The Journal of chemical physics},
	volume = {103},
	year = {1995},
	pages = {5600{\textendash}5612},
	publisher = {AIP},
	author = {Roy, Pierre-Nicholas and Carrington Jr, Tucker}
}
@article {roy1995evaluation,
	title = {An evaluation of methods designed to calculate energy levels in a selected range and application to a (one-dimensional) Morse oscillator and (three-dimensional) HCN/HNC},
	journal = {The Journal of chemical physics},
	volume = {103},
	number = {13},
	year = {1995},
	pages = {5600{\textendash}5612},
	publisher = {American Institute of Physics},
	author = {Roy, Pierre-Nicholas and Carrington Jr, Tucker}
}
@article {roy1995evaluation,
	title = {An evaluation of methods designed to calculate energy levels in a selected range and application to a (one-dimensional) Morse oscillator and (three-dimensional) HCN/HNC},
	journal = {The Journal of chemical physics},
	volume = {103},
	year = {1995},
	pages = {5600{\textendash}5612},
	publisher = {AIP},
	author = {Roy, Pierre-Nicholas and Carrington Jr, Tucker}
}
@article {yang1995structure,
	title = {The structure of Nb3O and Nb3O+ determined by pulsed field ionization{\textendash}zero electron kinetic energy photoelectron spectroscopy and density functional theory},
	journal = {The Journal of chemical physics},
	volume = {103},
	year = {1995},
	pages = {5335{\textendash}5342},
	publisher = {AIP},
	author = {Yang, Dong-Sheng and Zgierski, Marek Z and Rayner, David M and Hackett, Peter A and Martinez, Ana and Salahub, Dennis R and Roy, Pierre-Nicholas and Carrington Jr, Tucker}
}
@article {yang1995structure,
	title = {The structure of Nb3O and Nb3O+ determined by pulsed field ionization{\textendash}zero electron kinetic energy photoelectron spectroscopy and density functional theory},
	journal = {The Journal of chemical physics},
	volume = {103},
	year = {1995},
	pages = {5335{\textendash}5342},
	publisher = {AIP},
	author = {Yang, Dong-Sheng and Zgierski, Marek Z and Rayner, David M and Hackett, Peter A and Martinez, Ana and Salahub, Dennis R and Roy, Pierre-Nicholas and Carrington Jr, Tucker}
}
@article {yang1995structure,
	title = {The structure of Nb3O and Nb3O+ determined by pulsed field ionization{\textendash}zero electron kinetic energy photoelectron spectroscopy and density functional theory},
	journal = {The Journal of chemical physics},
	volume = {103},
	number = {13},
	year = {1995},
	pages = {5335{\textendash}5342},
	publisher = {American Institute of Physics},
	author = {Yang, Dong-Sheng and Zgierski, Marek Z and Rayner, David M and Hackett, Peter A and Martinez, Ana and Salahub, Dennis R and Roy, Pierre-Nicholas and Carrington Jr, Tucker}
}
@article {yang1995vibrational,
	title = {VIBRATIONAL STRUCTURE OF LIGATED NIOBIUM CLUSTERS: PULSED FIELD IONIZATION ZERO KINETIC ENERGY PHOTOELECTRON SPECTROSCOPY AND DENSITY FUNCTIONAL THEORY CALCULATIONS},
	year = {1995},
	publisher = {Ohio State University},
	author = {Yang, Dong-Sheng and Hackett, PA and Rayner, David R and Salahub, Dennis R and Roy, Pierre-Nicholas and Carrington Jr, T and others}
}
