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.
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 (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.