2017


86) Y. Kalugina and P.-N. Roy ”An ab initio based model potential for the HF@C60 endofullere: infrared spectra and polarizability”, to be submitted.

85) L. Wang, T. Halverson, R.J. Le Roy, and P.-N. Roy, “First principle Raman shifts in solid parahydorgen”, to be submitted.

84) K. P. Bishop and P.-N. Roy, “Free energy calculations with post quantization restraints: binding free energy of the water dimer over a broad range of temperatures”, J. Chem. Phys., in pass..

83) L. Orr, L. Hernández de la Peña, and P.-N. Roy, “Formulation of state projected centroid dynamics: microcanonical ensemble and connection to the Wigner distribution”, J. Chem. Phys. 146, 214116 (2017).

82) C. M. Herdman, P.-N. Roy, R. G. Melko, A. Del Maestro, “Entanglement area law in superfluid 4He”, Nature Physics 13, 556–558 (2017) doi:10.1038/nphys4075

2016



81) S. Yu, I. Gordon, and P.-N. Roy (Guest Editors), “Potentiology and spectroscopy in honor of Robert Le Roy: A preface to the special issue”, J. Mol. Spec. Volume 330, December 2016, Pages 1–3, doi: 10.1016/j.jms.2016.10.019

80) D. Iouchtchenko and P.-N. Roy, “Estimating ground state entanglement entropy using path integral molecular dynamics”, Recent Progress in Quantum Monte Carlo: ACS Symposium Series, Vol. 1234, Chapter 10, pp 145–154, (2016). doi: 10.1021/bk-2016-1234.ch010. Selected as Book Cover.

79) C. M. Herdman, P.-N. Roy, R. G. Melko, A. Del Maestro, “Spatial entanglement entropy in the ground state of the Lieb-Liniger model”, Phys. Rev. B 94, 064524 (2016). doi: 10.1103/PhysRevB.94.064524

78) R. G. Melko, C. M. Herdman, D. Iouchtchenko, P.-N. Roy, and A Del Maestro, “Entangling qubit registers via many-body states of ultracold atoms”, Phys. Rev. A 93, 042336 (2016). doi: 10.1103/PhysRevA.93.042336

77) T. Zeng, N. Blinov, K. Bishop, G. Guillon, H. Li, and P.-N. Roy, “MoRiBS-PIMC: a program to simulate molecular rotors in bosonic solvents using path-integral Monte Carlo”, Comp. Phys. Comm. 204, 170 (2016) doi:10.1016/j.cpc.2016.02.025

2015



76) M. Schmidt, J. M. Fernández, N. Faruk, M. Nooijen, R. J. Le Roy, J. H. Morilla, G. Tejeda, S. Montero, and P.-N. Roy, “Raman Vibrational Shifts of Small Clusters of Hydrogen Isotopologues”, J. Phys. Chem. A 119, 12551 (2015). DOI: 10.1021/acs.jpca.5b08852

75) K. P. Bishop, Nabil F. Faruk, Steve C. Constable, Pierre-Nicholas Roy,OpenMM Accelerated MMTK”, Comp. Phys. Comm. 19, 203–208 (2015) 10.1016/j.cpc.2015.01.025

74) T. Zeng, H. Li, P.-N. Roy, “Perspective: quantum chemistry and path-integral Monte Carlo in of the study of microscopic superfluidity”, Int. J. Quantum Chem. 115, 535 (2015), DOI: 10.1002/qua.24815


2014




73) X.-L.Zhang, H. Li, R. J. Le Roy and P.-N. Roy, “"Microwave and infrared spectra of CO–(pH2)2, CO–(oD2)2, and mixed CO–pH2–He trimers”, Theo. Chem. Acc. 133, 1569 (2014). DOI:10.1007/s00214-014-1568-4

72) C M Herdman, S. Inglis, P-N Roy, R G Melko, and A Del Maestro, “A path integral Monte Carlo method for Rényi entanglement entropies”, Phys. Rev. E 90, 013308 (2014). DOI: 10.1103/PhysRevE.90.013308

71) N. Faruk, M. Schmidt, H. Li, R. J. Le Roy, and P.-N. Roy, “First Principle Prediction of the Raman shifts of parahydrogen clusters”, J. Chem. Phys. 141, 014310 (2014); http://dx.doi.org/10.1063/1.4885275

70) C M Herdman, P-N Roy, R G Melko, and A Del Maestro, “Particle entanglement in continuum many-body systems via quantum Monte Carlo”, Phys. Rev. B 89, 140501(R). DOI: 10.1103/PhysRevB.89.140501

69) M. Schmidt, S. Constable, C. Ing, and P.-N. Roy, “Inclusion of trial functions in the Langevin equation Path Integral Ground State method: application to parahydrogen clusters and their isotopologues” J. Chem. Phys. 140, 234101 (2014); http://dx.doi.org/10.1063/1.4882184.

68) T. Zeng and P.-N. Roy, “Microscopic Molecular superfluid response: theory and simulations”, Rep. Prog. Phys. 77 (2014) 046601.

2013



67) G. Guillon, T. Zeng, and P.-N. Roy, “A new Post-Quantization Constrained propagator for rigid tops for use in path integral quantum simulations”, J. Chem. Phys. 139, 184115 (2013).http://dx.doi.org/10.1063/1.4829506

66) Hui Li, Xiao-Long Zhang, Robert Le Roy, and Pierre-Nicholas Roy, “Analytic Morse/Long-Range Potential Energy Surfaces and Predicted Infrared Spectra for CO-H2 Dimer and Frequency Shifts of CO in (para-H2)N, N=1-20 Clusters”, J. Chem. Phys. 139, 164315 (2013); http://dx.doi.org/10.1063/1.4826595

65) T. Zeng, G. Guillon, J. T. Cantin, and P.-N. Roy, “Probing a molecular superfluid with an asymmetric top impurity”, J. Phys. Chem. Lett. 4 239 (2013), http://dx.doi.org/10.1021/jz401188j.
Live slides! http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz401188j

64) L. Wang, D. Xie, R. J. Le Roy, and P.-N. Roy, “A new six-dimensional potential energy surface for H2−N2O and its adiabatic-hindered-rotor treatment”, J. Chem. Phys. 139, 034312 (2013); http://link.aip.org/link/doi/10.1063/1.4813527

63) S. Constable, M. Schmidt, C. Ing, T. Zeng, and P.-N. Roy, “Langevin Equation Path Integral Ground State”, J. Phys. Chem. A, 2013, 117 (32), pp 7461–7467, http://dx.doi.org/10.1021/jp4015178.

62) Y. Tritzant-Martinez,T. Zeng, A. Broom, E. Meiering, R. J. Le Roy, and P.-N. Roy “On the analytical representation of free energy profiles with a Morse/Long-Range model: application to the water dimer”, J. Chem. Phys. 138, 234103 (2013); http://dx.doi.org/10.1063/1.4810006

61) Grégoire Guillon, Tao Zeng, and Pierre-Nicholas Roy, “On the origin and convergence of a post-quantization constrained propagator for path integral simulations of rigid bodies”, J. Chem. Phys. 138, 184101 (2013); http://dx.doi.org/10.1063/1.4803118

60) T. Zeng, H. Li, and P.-N. Roy, “Simulating asymmetric top impurities in superfluid clusters: a para-water dopant in para-hydrogen”, J. Phys. Chem. Lett. 4, 18 (2013); DOI: 10.1021/jz3017705

2012


59) L. Wang, D. Xie, R. J. Le Roy, and P.-N. Roy, “A new four-dimensional ab initio potential energy surface for N2O-He and vibrational band origin shifts for the N2O-HeN clusters with N =1~40”, J. Chem. Phys. 137, 104311 (2012); http://dx.doi.org/10.1063/1.4749248 (7 pages)

58) S. M. Islam, and P.-N. Roy, “Performance of the SCC-DFTB model for the description of five-membered ring carbohydrate conformations: comparison to forcefields, high-level electronic structure methods, and experiment”, J. Chem. Theory Comput., 2012, 8 (7), pp 2412–2423
DOI: 10.1021/ct200789w


57) P. L. Raston, W. Jäger, H. Li, R. J. Le Roy, and P.-N. Roy “Persistent Molecular Superfluid Response in Doped Para-Hydrogen Clusters”, Phys. Rev. Lett. 108, 253402 (2012)
URL: http://link.aps.org/doi/10.1103/PhysRevLett.108.253402
DOI: 10.1103/PhysRevLett.108.253402

56) C. Ing, J. Yang, K. Hinsen, T. Zeng, H. Li, and P.-N. Roy, “A path-integral Langevin equation treatment of low-temperature doped helium clusters”, J. Chem. Phys. 136, 224309 (2012).
URL: http://link.aip.org/link/?JCP/136/224309
DOI: 10.1063/1.4726507

2011



55) S. M. Islam, M. Richards, H. Taha, T. L. Lowary and P.-N. Roy, “Conformational analysis of oligo-arabinofuranosides: overcoming torsional barriers with umbrella sampling”, J. Chem. Theory Comput., 2011, 7 (9), pp 2989–3000.DOI: 10.1021/ct200333p

54) Tao Zeng, Hui Li, Robert J. Le Roy, and Pierre-Nicholas Roy, “Adiabatic-hindered-rotor treatment of the parahydrogen-water complex”, J. Chem. Phys. 135, 094304 (2011): dpi: 10.1063/1.3626840

53) Hui Li, A. R. W. McKellar, Robert J. Le Roy and Pierre-Nicholas Roy, “Theoretical and experimental study of the weakly bound CO2-(para-H2)2 trimer”, J. Phys. Chem. A 115, 7327 (2011) ,doi:10.1021/jp200810f

52) Lecheng Wang, Daiqian Xie, Hua Guo, Hui L, Robert J. Le Roy, and Pierre-Nicholas Roy “Path integral Monte Carlo simulations of 4HeN-N2O clusters using a highly accurate analytical He-N2O potential energy surface”, J. Mol. Spec. 267, 136-143 (2011); doi:10.1016/j.jms.2011.03.007.

51) S. Y. Y. Wong, D. Benoit, M. Lewerenz, A. Brown, and P.-N. Roy, “Determination of Molecular Vibrational States using the ab initio Semiclassical Initial Value Representation: Application to formaldehyde”, J. Chem. Phys. 134, 094110 (2011); doi:10.1063/1.3553179 (10 pages).

50) H. Taha, P-N Roy, and T. L. Lowary, “Theoretical Investigations on the Conformation of the β-D-Arabinofuranoside Ring”, J. Chem. Theory Comput. 7, 420–432 (2011).


2010


49) H. Li, R. J. Le Roy, P.-N. Roy, A.R.W. McKellar, “Molecular superfluid: non-classical rotations in doped para-hydrogen clusters”, Phys. Rev. Lett. 105, 133401 (2010).
selected as an Editors' Suggestion (Papers the editors and referees find of particular interest, importance, or clarity)
selected for a
synopsis by 'Physics' (physics.aps.org)

48) H. Li, P.-N. Roy, and R. Le Roy, “adiabatic-hindered-rotor’ treatment allows para H2 to be treated as if it were spherical”, J. Chem. Phys. 133, 104305 (2010); doi:10.1063/1.3476465

47) H. Li, Y. Liu, W. Jager, R. J. Le Roy, and P.-N. Roy, “Theoretical study of the microwave spectrum of isotopologues of OCS-(He)2”, Can. J. Chem. 88, 1146 (2010). (Boyd special Issue)

46) H. Li, P.-N. Roy and R. J. Le Roy, “Analytic Morse/Long-Range Potential Energy Surfaces and Predicted Infrared Spectra for CO2-H2”,. J. Chem. Phys. 132, 214309 (2010).

45) H. Taha, N. Castillo, D. Sears, R. Wasylishen, Roderick, T. Lowary and P.-N. Roy, "Conformational analysis of arabinofuranosides: Prediction of 3JH,H using MD Simulations with DFT-derived Spin–Spin Coupling Profiles", J. Chem. Theory Comput. 6, 212 (2010).


2009


44) J. E. Cuervo and P.-N. Roy, "Weakly bound complexes trapped in quantum matrices: Structure, energetics, and isomer coexistence in (paraH2)N (orthoD2)3 clusters", J. Chem.Phys. 131, 114302 (2009).
Journal cover featured in Volume 131 Issue 11 on September 21, 2009

43) S.Y.Y.Wong, P.-N. Roy, and A. Brown, "Ab initio electronic structure and direct dynamics simulations of CH3OCl," Can. J. Chem. 87, 1022(2009). (Ziegler special Issue)

42) H. Li, N. Blinov, P.-N. Roy, and R. J. Le Roy, “PIMC Simulation of \nu_3 Vibrational Shifts for CO2 in (He)n Cluster Critically Tests the He-CO2 Potential Energy Surface”. J. Chem.Phys. 130, 144305 (2009).

41) Hashem A. Taha, Norberto Castillo, Pierre-Nicholas Roy, and Todd L. Lowary , J. Chem. Theory Comput. 5, 430 ( 2009).

2008


40) Z. Li, L. Wang, H. Ran, D. Xie, N. Blinov and P.-N. Roy, H. Guo, "Path integral Monte Carlo study of CO2 solvation in 4He clusters", J. Chem. Phys. 128, 224513 (2008).

39) J. E. Cuervo and P.-N. Roy, "On the solid and liquid-like nature of quantum clusters in their ground state", J. Chem. Phys. 128, 224509 (2008).

38) E. N. Kitova, M. Seo, P.-N. Roy and J. S. Klassen, "Elucidating the Intermolecular Interactions within a Desolvated Protein-Ligand Complex. An Experimental and Computational Study", J. Am. Chem. Soc. 130, 1214 (2008). 10.1021/ja075333b

37) M. Seo, N. Castillo, R. Ganzynkowicz, C. Daniels, R.J. Woods, T.L. Lowary, P.-N. Roy, "An approach for the simulation and modeling of flexible rings: Application to the alpha--D-arabinofuranoside ring, a key constituent of polysaccharides from Mycobacterium tuberculosis", J. Chem. Theory Comput. 4, 184, (2008) 10.1021/ct700284r

2007


36) B. B. Issack and P.-N. Roy, "Semiclassical initial value representation treatment of a hydrogen bonded complex of rigid water molecules from a single trajectory in Cartesian coordinates", J. Chem. Phys. 127, 144306 (2007); selected for the October 15, 2007 issue of Virtual Journal of Biological Physics Research.

35) B. B. Issack and P.-N. Roy, "Quantum molecular dynamics of hydrogen bonded complexes of rigid molecules using the semiclassical initial value representation in Cartesian coordinates", J. Chem. Phys. 127, 054105 (2007);selected for the August 15, 2007 issue of Virtual Journal of Biological Physics Research.

34) B. B. Issack and P.-N. Roy, "Geometric constraints in semiclassical initial value representation calculations in Cartesian coordinates: Excited states", J. Chem. Phys. 126, 024111 (2007).

33) N. Blinov and P.-N. Roy, "Rotations and exchange in doped helium clusters: Insight from imaginary-time correlation functions", ACS Symposium Series 953, Oxford University press (2007): 165-175. 0.1021/bk-2007-0953.ch012

2006


32) Y. Huh and P.-N. Roy, "Inclusion of inversion symmetry in centroid molecular dynamics: A possible avenue to recover quantum coherence", J. Chem. Phys. 125, 164103 (2006).

31) W. Topic , W. Jäger, N. Blinov, P.-N. Roy, M. Botti, and S. Moroni, "Rotational spectrum of Cyanoacetylene solvated with Helium atoms", J. Chem. Phys. 125, 144310 (2006).

30) J. E. Cuervo and P.-N. Roy, "Path integral ground state study of finite size systems: Application to small (para-hydrogen)N (N = 2-20) clusters", J. Chem. Phys. 125, 124314 (2006).

29) M.P. Nightingale and P.-N. Roy, "Excited states of weakly-bound bosonic clusters: discrete variable representation and quantum Monte Carlo", J. Phys. Chem. A 110, 5391 (2006).

28) Y. Xu, N. Blinov, W. Jäger, and P.-N. Roy, "Recurrences in rotational dynamics and experimental measurement of superfluidity in doped helium clusters", J. Chem. Phys. 124, 081101 (2006).

27) P.-N. Roy, "Molecular dynamics with quantum statistics: time correlation functions and weakly-bound nano-clusters", Theo. Chem. Acc. 116, 274 (2006).

2005


26) S. Wong, N. Blinov, and P.-N. Roy, "Rotations in doped quantum clusters", Advances in Computational Methods in Sciences and Engineering 2005, Vol. 4 in Lecture Series on Computer and Computational Sciences, edited by T. Simos and G. Maroulis, pp. 1006-1009 (Brill Academic, Leiden, Netherlands, 2005)

25) B. B. Issack and P.-N. Roy, “Geometric constraints in semiclassical initial value representation calculations in Cartesian coordinates: accurate reduction in zero point energy”, J. Chem. Phys. 123, 084103 (2005)

24) N. Blinov and P.-N. Roy, “Effect of exchange on the rotational dynamics of doped helium clusters”, J. Low. Temp. Phys. 140, 255 (2005).

23) J. E. Cuervo, P.-N. Roy, and M. Boninsegni, “Path Integral Ground State with a Fourth-Order Propagator: Application to Condensed Helium“, J. Chem. Phys. 122, 114504 (2005).

2004


22) X. Song, Y. Xu, P.-N. Roy, and W. Jäger, “Rotational spectrum, potential energy surface, energy levels, and wavefunctions of He-N2O”, J. Chem. Phys. 121, 12308 (2004).

21) Y Liu and P.-N. Roy,”Energy levels and wavefunctions of weakly-bound 4Hex20NeyH (x+y=2) systems using Pekeris coordinates and a symmetry-adapted Lanczos approach“, J. Chem. Phys. 121, 6282 (2004).

20) S. Moroni, N. Blinov, and P.-N. Roy, "Quantum Monte Carlo study of helium clusters doped with nitrous oxide: Quantum solvation and rotational dynamics", J. Chem. Phys. 121, 3577 (2004).

19) N. Blinov, X. Song, and P.-N. Roy, "Path Integral Monte Carlo approach for weakly bound van der Waals complexes with rotations: algorithm and benchmark calculations", J. Chem. Phys. 120, 5916 (2004).

18) P. Moffatt, N. Blinov, and P.-N. Roy, "On the calculation of single-particle time correlation functions from Bose-Einstein centroid dynamics", J. Chem. Phys. 120, 4614 (2004).

17) N. Blinov and P.-N. Roy, "Connection between the observable and centroid structural properties of a quantum fluid: application to liquid para-hydrogen", J. Chem. Phys. 120, 3759 (2004).

2003


16) P.-N. Roy, "Energy levels and wavefunctions of weakly-bound bosonic trimers using Pekeris coordinates and a symmetry-adapted Lanczos approach", J. Chem. Phys. 119, 5437 (2003).

15) B. Harland and P.-N. Roy, "An initial value representation semi-classical approach for the study of molecular systems with geometric constraints", J. Chem. Phys. 118, 4791 (2003); selected for the March 1, 2003 issue of the Virtual Journal of Biological Physics Research

2002


14) P.-N. Roy and N. Blinov, "Centroid dynamics with quantum statistics", Isr. J. Chem. 42, 183 (2002); special issue on " Chemical Processes in Many-Body Quantum Systems".

13) N. Blinov and P.-N. Roy, "An effective centroid Hamiltonian and its associated centroid dynamics for indistinguishable particles in a harmonic trap ", J. Chem. Phys. 116, 4808 (2002).

2001


12) N. Blinov and P.-N. Roy, "Operator Formulation of centroid dynamics for Bose-Einstein and Fermi-Dirac statistics", J. Chem. Phys. 115, 7822 (2001).

11) N. Blinov, P.-N. Roy, and G.A. Voth, "Path Integral Formulation of Centroid Dynamics for Systems Obeying Bose-Einstein Statistics" , J. Chem. Phys. 115, 4484 (2001).

10) P. Calaminici, A. Koster, T. Carrington Jr., P.-N. Roy, N. Russo and D. R. Salahub, "V3: Structure and vibrations from Density Functional Theory, Franck-Condon Spectra and PFI-ZEKE Spectrum" , J. Chem. Phys. 114, 4036 (2001).

2000 and earlier...


9) D. R. Reichman, P.-N. Roy, S. Jang, and G.A. Voth, "A Feynman path centroid dynamics approach for the computation of time correlation functions involving nonliner operators", J. Chem. Phys. 113, 919 (2000).

8) P.-N. Roy and J. C. Light, "Time-dependent Hartree approaches for the study of intramolecular dynamics in dimer systems" , J. Chem. Phys. 112, 10778 (2000).

7) P.-N. Roy, S. Jang and G.A. Voth, "Feynman Path Centroid Dynamics for Fermi-Dirac Statistics", J. Chem. Phys. 111, 5303 (1999).

6) P.-N. Roy and G.A. Voth, "On the Feynman Path Centroid Density for Bose-Einstein and Fermi-Dirac Statistics", J. Chem. Phys. 110, 3647 (1999).

5) P.-N. Roy and T. Carrington Jr., "A Direct-Operation Lanczos Approach for Calculating Energy Levels",Chem. Phys. Lett. 257, 98 (1996).

4) D.-S. Yang, M.Z. Zgierski, A. Berces, P.A. Hackett, P-N. Roy, A. Martinez, T. Carrington Jr., D.R. Salahub, R. Fournier, T. Pang and C. Chen., "The Structure and Dynamics of Nb3C2 Clusters by Pulsed Field Ionization-Zero Electron Kinetic Energy Photoelectron Spectroscopy and Density Functional Theory", J. Chem. Phys. 105, 10663 (1996).

3) P.-N. Roy and T. Carrington Jr., "An Evaluation of Methods Designed to Calculate Energy Levels in a Selected Range and Application to a (1-d) Morse Oscillator and (3-d) HCN/HNC", J. Chem. Phys. 103, 5600 (1995).

2) D.-S. Yang, M.Z. Zgierski, D.M. Rayner, P.A. Hackett, A. Martinez, D.R. Salahub, P.-N. Roy and T. Carrington Jr., "The structure of Nb3O and Nb3 O+ Determined by Pulsed Field Ionization-Zero Electron Kinetic Energy Photoelectron Spectroscopy and Density Functional Theory", J. Chem. Phys. 103, 5335 (1995).

1) D.-S. Yang, A. Martinez, P.-N. Roy, M.Z. Zgierski, D.M. Rayner, D.R. Salahub, T. Carrington Jr. and P.A. Hackett, "Structures of some Metal Clusters Determined by PFI-ZEKE Photonelectron Spectroscopy and Density functional theory", Frontiers Science Series (1996), 16 (Structures and Dynamics of Clusters), 135-144.