| Year |
Citation |
Score |
| 2022 |
Schmidt M, Roy PN. On the accuracy and efficiency of different methods to calculate Raman vibrational shifts of parahydrogen clusters. The Journal of Chemical Physics. 156: 084102. PMID 35232213 DOI: 10.1063/5.0076403 |
0.373 |
|
| 2022 |
Serwatka T, Roy PN. Ground state of asymmetric tops with DMRG: Water in one dimension. The Journal of Chemical Physics. 156: 044116. PMID 35105083 DOI: 10.1063/5.0078770 |
0.327 |
|
| 2022 |
Schmidt M, Roy PN. Ground state chemical potential of parahydrogen clusters of size N = 21-40. The Journal of Chemical Physics. 156: 016101. PMID 34998339 DOI: 10.1063/5.0076389 |
0.317 |
|
| 2021 |
Sahoo T, Serwatka T, Roy PN. A path integral ground state approach for asymmetric top rotors with nuclear spin symmetry: Application to water chains. The Journal of Chemical Physics. 154: 244305. PMID 34241367 DOI: 10.1063/5.0053051 |
0.717 |
|
| 2021 |
Mainali S, Gatti F, Iouchtchenko D, Roy PN, Meyer HD. 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. The Journal of Chemical Physics. 154: 174106. PMID 34241072 DOI: 10.1063/5.0047090 |
0.323 |
|
| 2020 |
Marr A, Halverson T, Tripp A, Roy PN. Vibrational Raman Shifts of Spin Isomer Combinations of Hydrogen Dimers and Isotopologues. The Journal of Physical Chemistry. A. PMID 32787001 DOI: 10.1021/Acs.Jpca.0C04092 |
0.373 |
|
| 2020 |
Sahoo T, Iouchtchenko D, Herdman CM, Roy PN. A path integral ground state replica trick approach for the computation of entanglement entropy of dipolar linear rotors. The Journal of Chemical Physics. 152: 184113. PMID 32414240 DOI: 10.1063/5.0004602 |
0.716 |
|
| 2020 |
Islam SM, Havranek B, Ibnat Z, Roy PN. New Insights into the Role of Hydrogen Bonding in Furanoside Binding to Protein. The Journal of Physical Chemistry. B. PMID 32075374 DOI: 10.1021/Acs.Jpcb.9B11924 |
0.308 |
|
| 2020 |
Vlugt IJSD, Iouchtchenko D, Merali E, Roy P, Melko RG. Reconstructing quantum molecular rotor ground states Physical Review B. 102: 35108. DOI: 10.1103/Physrevb.102.035108 |
0.371 |
|
| 2019 |
Ibrahim A, Wang L, Halverson T, Le Roy RJ, Roy PN. Equation of state and first principles prediction of the vibrational matrix shift of solid parahydrogen. The Journal of Chemical Physics. 151: 244501. PMID 31893865 DOI: 10.1063/1.5131329 |
0.426 |
|
| 2019 |
Zhang Z, Roy PN, Li H, Avdeev M, Nazar LF. Coupled Cation-Anion Dynamics Enhances Cation Mobility in Room Temperature Superionic Solid-State Electrolytes. Journal of the American Chemical Society. PMID 31701751 DOI: 10.1021/Jacs.9B09343 |
0.33 |
|
| 2019 |
Li H, Zhang XL, Zeng T, Le Roy RJ, Roy PN. Suppression of Parahydrogen Superfluidity in a Doped Nanoscale Bose Fluid Mixture. Physical Review Letters. 123: 093001. PMID 31524438 DOI: 10.1103/Physrevlett.123.093001 |
0.325 |
|
| 2018 |
Raymond N, Iouchtchenko D, Roy PN, Nooijen M. A path integral methodology for obtaining thermodynamic properties of nonadiabatic systems using Gaussian mixture distributions. The Journal of Chemical Physics. 148: 194110. PMID 30307181 DOI: 10.1063/1.5025058 |
0.385 |
|
| 2018 |
Iouchtchenko D, Roy PN. Ground states of linear rotor chains via the density matrix renormalization group. The Journal of Chemical Physics. 148: 134115. PMID 29626881 DOI: 10.1063/1.5024403 |
0.387 |
|
| 2018 |
Schmidt M, Roy PN. Path integral molecular dynamic simulation of flexible molecular systems in their ground state: Application to the water dimer. The Journal of Chemical Physics. 148: 124116. PMID 29604804 DOI: 10.1063/1.5017532 |
0.479 |
|
| 2018 |
Bishop KP, Roy PN. Quantum mechanical free energy profiles with post-quantization restraints: Binding free energy of the water dimer over a broad range of temperatures. The Journal of Chemical Physics. 148: 102303. PMID 29544287 DOI: 10.1063/1.4986915 |
0.459 |
|
| 2018 |
Halverson T, Iouchtchenko D, Roy PN. Quantifying entanglement of rotor chains using basis truncation: Application to dipolar endofullerene peapods. The Journal of Chemical Physics. 148: 074112. PMID 29471653 DOI: 10.1063/1.5011769 |
0.452 |
|
| 2017 |
Kalugina YN, Roy PN. Potential energy and dipole moment surfaces for HF@C60: Prediction of spectral and electric response properties. The Journal of Chemical Physics. 147: 244303. PMID 29289143 DOI: 10.1063/1.5006589 |
0.426 |
|
| 2017 |
Orr L, Hernández de la Peña L, Roy PN. Formulation of state projected centroid molecular dynamics: Microcanonical ensemble and connection to the Wigner distribution. The Journal of Chemical Physics. 146: 214116. PMID 28595402 DOI: 10.1063/1.4984229 |
0.412 |
|
| 2015 |
Schmidt M, Fernández JM, Faruk NF, Nooijen M, Le Roy RJ, Morilla JH, Tejeda G, Montero S, Roy PN. Raman Vibrational Shifts of Small Clusters of Hydrogen Isotopologues. The Journal of Physical Chemistry. A. PMID 26517305 DOI: 10.1021/Acs.Jpca.5B08852 |
0.417 |
|
| 2015 |
Zeng T, Blinov N, Guillon G, Li H, Bishop KP, Roy PN. MoRiBS-PIMC: A program to simulate molecular rotors in bosonic solvents using path-integral Monte Carlo Computer Physics Communications. DOI: 10.1016/J.Cpc.2016.02.025 |
0.318 |
|
| 2015 |
Bishop KP, Constable S, Faruk NF, Roy PN. OpenMM accelerated MMTK Computer Physics Communications. 191: 203-208. DOI: 10.1016/J.Cpc.2015.01.025 |
0.309 |
|
| 2015 |
Zeng T, Li H, Roy P. Potential generation and path-integral Monte Carlo in study of microscopic superfluidity International Journal of Quantum Chemistry. 115: 535-540. DOI: 10.1002/Qua.24815 |
0.371 |
|
| 2014 |
Herdman CM, Inglis S, Roy PN, Melko RG, Del Maestro A. Path-integral Monte Carlo method for Rényi entanglement entropies. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 90: 013308. PMID 25122411 DOI: 10.1103/Physreve.90.013308 |
0.304 |
|
| 2014 |
Faruk N, Schmidt M, Li H, Le Roy RJ, Roy PN. First-principles prediction of the Raman shifts in parahydrogen clusters. The Journal of Chemical Physics. 141: 014310. PMID 25005292 DOI: 10.1063/1.4885275 |
0.424 |
|
| 2014 |
Schmidt M, Constable S, Ing C, Roy PN. Inclusion of trial functions in the Langevin equation path integral ground state method: application to parahydrogen clusters and their isotopologues. The Journal of Chemical Physics. 140: 234101. PMID 24952517 DOI: 10.1063/1.4882184 |
0.405 |
|
| 2014 |
Zeng T, Roy PN. Microscopic molecular superfluid response: theory and simulations. Reports On Progress in Physics. Physical Society (Great Britain). 77: 046601. PMID 24647079 DOI: 10.1088/0034-4885/77/4/046601 |
0.363 |
|
| 2014 |
Zhang X, Li H, Roy RJL, Roy P. Microwave and infrared spectra of CO–(pH2)2, CO–(oD2)2, and mixed CO–pH2–He trimers Theoretical Chemistry Accounts. 133: 1568. DOI: 10.1007/S00214-014-1568-4 |
0.358 |
|
| 2013 |
Zeng T, Guillon G, Cantin JT, Roy PN. Probing the Superfluid Response of para-Hydrogen with a Sulfur Dioxide Dopant. The Journal of Physical Chemistry Letters. 4: 2391-6. PMID 26704292 DOI: 10.1021/Jz401188J |
0.32 |
|
| 2013 |
Zeng T, Li H, Roy P. Simulating Asymmetric Top Impurities in Superfluid Clusters: A para-Water Dopant in para-Hydrogen. Journal of Physical Chemistry Letters. 4: 18-22. PMID 26291205 DOI: 10.1021/Jz3017705 |
0.329 |
|
| 2013 |
Guillon G, Zeng T, Roy PN. A new post-quantization constrained propagator for rigid tops for use in path integral quantum simulations. The Journal of Chemical Physics. 139: 184115. PMID 24320262 DOI: 10.1063/1.4829506 |
0.417 |
|
| 2013 |
Li H, Zhang XL, Le Roy RJ, Roy PN. 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. The Journal of Chemical Physics. 139: 164315. PMID 24182037 DOI: 10.1063/1.4826595 |
0.4 |
|
| 2013 |
Wang L, Xie D, Le Roy RJ, Roy PN. A new six-dimensional potential energy surface for H2-N2O and its adiabatic-hindered-rotor treatment. The Journal of Chemical Physics. 139: 034312. PMID 23883032 DOI: 10.1063/1.4813527 |
0.417 |
|
| 2013 |
Tritzant-Martinez Y, Zeng T, Broom A, Meiering E, Le Roy RJ, Roy PN. On the analytical representation of free energy profiles with a Morse/long-range model: application to the water dimer. The Journal of Chemical Physics. 138: 234103. PMID 23802947 DOI: 10.1063/1.4810006 |
0.424 |
|
| 2013 |
Constable S, Schmidt M, Ing C, Zeng T, Roy PN. Langevin equation path integral ground state. The Journal of Physical Chemistry. A. 117: 7461-7. PMID 23738885 DOI: 10.1021/Jp4015178 |
0.403 |
|
| 2013 |
Guillon G, Zeng T, Roy PN. On the origin and convergence of a Post-Quantization Constrained propagator for path integral simulations of rigid bodies. The Journal of Chemical Physics. 138: 184101. PMID 23676023 DOI: 10.1063/1.4803118 |
0.418 |
|
| 2012 |
Islam SM, Roy PN. 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 of Chemical Theory and Computation. 8: 2412-23. PMID 26588973 DOI: 10.1021/Ct200789W |
0.404 |
|
| 2012 |
Wang L, Xie D, Le Roy RJ, Roy PN. A new four-dimensional ab initio potential energy surface for N2O-He and vibrational band origin shifts for the N2O-He(N) clusters with N = 1-40. The Journal of Chemical Physics. 137: 104311. PMID 22979863 DOI: 10.1063/1.4749248 |
0.397 |
|
| 2012 |
Ing C, Hinsen K, Yang J, Zeng T, Li H, Roy P. A path-integral Langevin equation treatment of low-temperature doped helium clusters Journal of Chemical Physics. 136: 224309-224309. PMID 22713049 DOI: 10.1063/1.4726507 |
0.395 |
|
| 2011 |
Islam SM, Richards MR, Taha HA, Byrns SC, Lowary TL, Roy PN. Conformational Analysis of Oligoarabinofuranosides: Overcoming Torsional Barriers with Umbrella Sampling. Journal of Chemical Theory and Computation. 7: 2989-3000. PMID 26605487 DOI: 10.1021/Ct200333P |
0.359 |
|
| 2011 |
Taha HA, Roy PN, Lowary TL. Theoretical Investigations on the Conformation of the β-d-Arabinofuranoside Ring. Journal of Chemical Theory and Computation. 7: 420-32. PMID 26596163 DOI: 10.1021/Ct100450S |
0.386 |
|
| 2011 |
Zeng T, Li H, Le Roy RJ, Roy PN. "Adiabatic-hindered-rotor" treatment of the parahydrogen-water complex. The Journal of Chemical Physics. 135: 094304. PMID 21913760 DOI: 10.1063/1.3626840 |
0.301 |
|
| 2011 |
Li H, McKellar AR, Le Roy RJ, Roy PN. Theoretical and experimental study of weakly bound CO2-(pH2)2 trimers. The Journal of Physical Chemistry. A. 115: 7327-37. PMID 21627164 DOI: 10.1021/Jp200810F |
0.32 |
|
| 2011 |
Wong SY, Benoit DM, Lewerenz M, Brown A, Roy PN. Determination of molecular vibrational state energies using the ab initio semiclassical initial value representation: application to formaldehyde. The Journal of Chemical Physics. 134: 094110. PMID 21384953 DOI: 10.1063/1.3553179 |
0.436 |
|
| 2011 |
Wang L, Xie D, Guo H, Li H, Le Roy RJ, Roy PN. Superfluid response of 4HeN-N2O clusters probed by path integral Monte Carlo simulations Journal of Molecular Spectroscopy. 267: 136-143. DOI: 10.1016/J.Jms.2011.03.007 |
0.403 |
|
| 2010 |
Taha HA, Castillo N, Sears DN, Wasylishen RE, Lowary TL, Roy PN. Conformational Analysis of Arabinofuranosides: Prediction of (3)JH,H Using MD Simulations with DFT-Derived Spin-Spin Coupling Profiles. Journal of Chemical Theory and Computation. 6: 212-222. PMID 26614332 DOI: 10.1021/Ct900477X |
0.372 |
|
| 2010 |
Li H, Le Roy RJ, Roy PN, McKellar AR. Molecular superfluid: nonclassical rotations in doped para-hydrogen clusters. Physical Review Letters. 105: 133401. PMID 21230772 DOI: 10.1103/Physrevlett.105.133401 |
0.301 |
|
| 2010 |
Li H, Roy PN, Le Roy RJ. An "adiabatic-hindered-rotor" treatment allows para-H(2) to be treated as if it were spherical. The Journal of Chemical Physics. 133: 104305. PMID 20849170 DOI: 10.1063/1.3476465 |
0.339 |
|
| 2010 |
Li H, Roy PN, Le Roy RJ. Analytic Morse/long-range potential energy surfaces and predicted infrared spectra for CO2-H2. The Journal of Chemical Physics. 132: 214309. PMID 20528024 DOI: 10.1063/1.3428619 |
0.371 |
|
| 2010 |
Li H, Liu Y, Jäger W, Le Roy RJ, Roy PN. Theoretical study of the microwave spectrum of isotopologues of OCS-(He)2 Canadian Journal of Chemistry. 88: 1146-1153. DOI: 10.1139/V10-116 |
0.367 |
|
| 2009 |
Taha HA, Castillo N, Roy PN, Lowary TL. Conformational Studies of Methyl β-d-Arabinofuranoside Using the AMBER/GLYCAM Approach. Journal of Chemical Theory and Computation. 5: 430-8. PMID 26610115 DOI: 10.1021/Ct800384H |
0.329 |
|
| 2009 |
Cuervo JE, Roy PN. Weakly bound complexes trapped in quantum matrices: Structure, energetics, and isomer coexistence in (para-H(2))(N)(ortho-D(2))(3) clusters. The Journal of Chemical Physics. 131: 114302. PMID 19778108 DOI: 10.1063/1.3222640 |
0.367 |
|
| 2009 |
Li H, Blinov N, Roy PN, Le Roy RJ. Path-integral Monte Carlo simulation of nu3 vibrational shifts for CO2 in (He)n clusters critically tests the He-CO2 potential energy surface. The Journal of Chemical Physics. 130: 144305. PMID 19368443 DOI: 10.1063/1.3109897 |
0.385 |
|
| 2009 |
Wong SYY, Roy P, Brown A. Ab initio electronic structure and direct dynamics simulations of CH3OCl Canadian Journal of Chemistry. 87: 1022-1029. DOI: 10.1139/V09-073 |
0.311 |
|
| 2008 |
Seo M, Castillo N, Ganzynkowicz R, Daniels CR, Woods RJ, Lowary TL, Roy PN. 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 of Chemical Theory and Computation. 4: 184-191. PMID 25339852 DOI: 10.1021/Ct700284R |
0.322 |
|
| 2008 |
Li Z, Wang L, Ran H, Xie D, Blinov N, Roy PN, Guo H. Path integral Monte Carlo study of CO2 solvation in 4He clusters. The Journal of Chemical Physics. 128: 224513. PMID 18554035 DOI: 10.1063/1.2938367 |
0.341 |
|
| 2008 |
Cuervo JE, Roy PN. On the solid- and liquidlike nature of quantum clusters in their ground state. The Journal of Chemical Physics. 128: 224509. PMID 18554031 DOI: 10.1063/1.2938369 |
0.366 |
|
| 2008 |
Kitova EN, Seo M, Roy PN, Klassen JS. Elucidating the intermolecular interactions within a desolvated protein-ligand complex. An experimental and computational study. Journal of the American Chemical Society. 130: 1214-26. PMID 18171060 DOI: 10.1021/Ja075333B |
0.335 |
|
| 2007 |
Issack BB, Roy PN. Semiclassical initial value representation treatment of a hydrogen bonded complex of rigid water molecules from a single trajectory in Cartesian coordinates. The Journal of Chemical Physics. 127: 144306. PMID 17935394 DOI: 10.1063/1.2786456 |
0.409 |
|
| 2007 |
Issack BB, Roy PN. Quantum molecular dynamics of hydrogen bonded complexes of rigid molecules using the semiclassical initial value representation in Cartesian coordinates. The Journal of Chemical Physics. 127: 054105. PMID 17688332 DOI: 10.1063/1.2755963 |
0.465 |
|
| 2007 |
Issack BB, Roy PN. Geometric constraints in semiclassical initial value representation calculations in Cartesian coordinates: excited states. The Journal of Chemical Physics. 126: 024111. PMID 17228947 DOI: 10.1063/1.2423019 |
0.427 |
|
| 2006 |
Huh Y, Roy PN. Inclusion of inversion symmetry in centroid molecular dynamics: a possible avenue to recover quantum coherence. The Journal of Chemical Physics. 125: 164103. PMID 17092059 DOI: 10.1063/1.2358989 |
0.414 |
|
| 2006 |
Cuervo JE, Roy PN. Path integral ground state study of finite-size systems: application to small (parahydrogen)N (N=2-20) clusters. The Journal of Chemical Physics. 125: 124314. PMID 17014181 DOI: 10.1063/1.2352735 |
0.468 |
|
| 2006 |
Nightingale MP, Roy PN. Excited States of weakly bound bosonic clusters: discrete variable representation and quantum Monte Carlo. The Journal of Physical Chemistry. A. 110: 5391-4. PMID 16623467 DOI: 10.1021/Jp056577Q |
0.457 |
|
| 2006 |
Xu Y, Blinov N, Jäger W, Roy PN. Recurrences in rotational dynamics and experimental measurement of superfluidity in doped helium clusters. The Journal of Chemical Physics. 124: 081101. PMID 16512695 DOI: 10.1063/1.2173640 |
0.336 |
|
| 2006 |
Huh Y, Roy PN. Inclusion of inversion symmetry in centroid molecular dynamics: A possible avenue to recover quantum coherence Journal of Chemical Physics. 125. DOI: 10.1063/1.2358989 |
0.303 |
|
| 2006 |
Roy P. Molecular dynamics with quantum statistics: time correlation functions and weakly bound nano-clusters Theoretical Chemistry Accounts. 116: 274-280. DOI: 10.1007/S00214-005-0065-1 |
0.463 |
|
| 2005 |
Issack BB, Roy PN. Geometric constraints in semiclassical initial value representation calculations in Cartesian coordinates: accurate reduction in zero-point energy. The Journal of Chemical Physics. 123: 084103. PMID 16164278 DOI: 10.1063/1.2004947 |
0.412 |
|
| 2005 |
Cuervo JE, Roy PN, Boninsegni M. Path integral ground state with a fourth-order propagator: application to condensed helium. The Journal of Chemical Physics. 122: 114504. PMID 15836226 DOI: 10.1063/1.1872775 |
0.427 |
|
| 2004 |
Song X, Xu Y, Roy PN, Jäger W. Rotational spectrum, potential energy surface, and bound states of the weakly bound complex He-N2O. The Journal of Chemical Physics. 121: 12308-14. PMID 15606249 DOI: 10.1063/1.1819875 |
0.416 |
|
| 2004 |
Liu YD, Roy PN. Energy levels and wave functions of weakly-bound 4Hex 20NeyH (x+y=2) systems using Pekeris coordinates and a symmetry-adapted Lanczos approach. The Journal of Chemical Physics. 121: 6282-9. PMID 15446922 DOI: 10.1063/1.1787488 |
0.428 |
|
| 2004 |
Moroni S, Blinov N, Roy PN. Quantum Monte Carlo study of helium clusters doped with nitrous oxide: quantum solvation and rotational dynamics. The Journal of Chemical Physics. 121: 3577-81. PMID 15303924 DOI: 10.1063/1.1774160 |
0.445 |
|
| 2004 |
Blinov N, Roy PN. Connection between the observable and centroid structural properties of a quantum fluid: application to liquid para-hydrogen. The Journal of Chemical Physics. 120: 3759-64. PMID 15268539 DOI: 10.1063/1.1642600 |
0.389 |
|
| 2004 |
Blinov N, Song X, Roy PN. Path integral Monte Carlo approach for weakly bound van der Waals complexes with rotations: algorithm and benchmark calculations. The Journal of Chemical Physics. 120: 5916-31. PMID 15267473 DOI: 10.1063/1.1650301 |
0.418 |
|
| 2004 |
Moffatt P, Blinov N, Roy PN. On the calculation of single-particle time correlation functions from Bose-Einstein centroid dynamics. The Journal of Chemical Physics. 120: 4614-8. PMID 15267320 DOI: 10.1063/1.1645779 |
0.424 |
|
| 2003 |
Roy P. Energy levels and wave functions of weakly bound bosonic trimers using Pekeris coordinates and a symmetry-adapted lanczos approach Journal of Chemical Physics. 119: 5437-5443. DOI: 10.1063/1.1599348 |
0.449 |
|
| 2003 |
Harland BB, Roy P. An initial value representation semiclassical approach for the study of molecular systems with geometric constraints Journal of Chemical Physics. 118: 4791-4806. DOI: 10.1063/1.1545772 |
0.451 |
|
| 2002 |
Roy P, Blinov N. Centroid dynamics with quantum statistics Israel Journal of Chemistry. 42: 183-190. DOI: 10.1560/V0M8-Vjpp-6Y31-Bnfc |
0.427 |
|
| 2002 |
Blinov N, Roy P. An effective centroid Hamiltonian and its associated centroid dynamics for indistinguishable particles in a harmonic trap Journal of Chemical Physics. 116: 4808-4818. DOI: 10.1063/1.1449868 |
0.409 |
|
| 2001 |
Blinov N, Roy P. Operator formulation of centroid dynamics for Bose–Einstein and Fermi–Dirac statistics Journal of Chemical Physics. 115: 7822-7831. DOI: 10.1063/1.1407291 |
0.391 |
|
| 2001 |
Blinov NV, Roy P, Voth GA. Path integral formulation of centroid dynamics for systems obeying Bose–Einstein statistics The Journal of Chemical Physics. 115: 4484-4495. DOI: 10.1063/1.1392355 |
0.547 |
|
| 2001 |
Calaminici P, Köster AM, Carrington T, Roy PN, Russo N, Salahub DR. V3: Structure and vibrations from density functional theory, Franck-Condon factors, and the pulsed-field ionization zero-electron-kinetic energy spectrum Journal of Chemical Physics. 114: 4036-4044. DOI: 10.1063/1.1337859 |
0.542 |
|
| 2000 |
Reichman DR, Roy P, Jang S, Voth GA. A Feynman path centroid dynamics approach for the computation of time correlation functions involving nonlinear operators Journal of Chemical Physics. 113: 919-929. DOI: 10.1063/1.481872 |
0.631 |
|
| 2000 |
Roy PN, Light JC. Time-dependent Hartree approaches for the study of intramolecular dynamics in dimer systems Journal of Chemical Physics. 112: 10778-10786. DOI: 10.1063/1.481722 |
0.611 |
|
| 2000 |
Reichman DR, Roy PN, Jang S, Voth GA. A Feynman path centroid dynamics approach for the computation of time correlation functions involving nonlinear operators Journal of Chemical Physics. 113: 919-929. |
0.493 |
|
| 1999 |
Roy P, Jang S, Voth GA. Feynman path centroid dynamics for Fermi–Dirac statistics The Journal of Chemical Physics. 111: 5303-5305. DOI: 10.1063/1.479789 |
0.568 |
|
| 1999 |
Roy P, Voth GA. On the Feynman path centroid density for Bose-Einstein and Fermi-Dirac statistics Journal of Chemical Physics. 110: 3647-3652. DOI: 10.1063/1.478254 |
0.506 |
|
| 1996 |
Yang DS, Zgierski MZ, Bérces A, Hackett PA, Roy PN, Martinez A, Carrington T, Salahub DR, Fournier R, Pang T, Chen C. Vibrational and geometric structures of Nb3C2 and Nb3C2 + from pulsed field ionization-zero electron kinetic energy photoelectron spectra and density functional calculations Journal of Chemical Physics. 105: 10663-10671. DOI: 10.1063/1.472873 |
0.543 |
|
| 1996 |
Roy P, Carrington T. A direct-operation Lanczos approach for calculating energy levels Chemical Physics Letters. 257: 98-104. DOI: 10.1016/0009-2614(96)00505-2 |
0.402 |
|
| 1996 |
Roy PN, Carrington T. A direct-operation Lanczos approach for calculating energy levels Chemical Physics Letters. 257: 98-104. |
0.532 |
|
| 1995 |
Yang DS, Zgierski MZ, Rayner DM, Hackett PA, Martinez A, Salahub DR, Roy PN, Carrington T. The structure of Nb3O and Nb3O+ determined by pulsed field ionization-zero electron kinetic energy photoelectron spectroscopy and density functional theory The Journal of Chemical Physics. 103: 5335-5342. DOI: 10.1063/1.470568 |
0.573 |
|
| 1995 |
Roy PN, Carrington T. 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 The Journal of Chemical Physics. 103: 5600-5612. DOI: 10.1063/1.470543 |
0.557 |
|
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