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R. L. le Roy · SciRah

Researcher profile · Semantic Scholar

R. L. le Roy

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R. L. le Roy — researcher profile on SciRah

h-index: 46
Works: 289
Citations: 12K

Most-cited papers

The HITRAN2012 molecular spectroscopic database
L. Rothman, I. Gordon, Y. Babikov, A. Barbe +45 more
20134,458 citations Open access
Semantic Scholar
LEVEL: A computer program for solving the radial Schrödinger equation for bound and quasibound levels
R. L. le Roy
2017724 citations
Semantic Scholar
RKR1: A computer program implementing the first-order RKR method for determining diatomic molecule potential energy functions
R. L. le Roy
2017110 citations
Semantic Scholar
Accurate analytic potentials for Li(2)(X (1)Sigma(g) (+)) and Li(2)(A (1)Sigma(u) (+)) from 2 to 90 A, and the radiative lifetime of Li(2p).
R. L. le Roy, N. Dattani, J. A. Coxon, A. Ross +2 more
2009Journal of Chemical Physics95 citations
Semantic Scholar
Ground state potential energy curve and dissociation energy of MgH.
A. Shayesteh, Robert D E Henderson, R. L. le Roy, P. Bernath
2007Journal of Physical Chemistry A75 citations
Semantic Scholar
Long-range damping functions improve the short-range behaviour of ‘MLR’ potential energy functions
R. L. le Roy, Carl C. Haugen, J. Tao, Hui Li
201166 citations
Semantic Scholar
Molecular superfluid: nonclassical rotations in doped para-hydrogen clusters.
Hui Li, R. L. le Roy, P. Roy, A. Mckellar
2010Physical Review Letters64 citations Open access
Semantic Scholar
dPotFit: A computer program to fit diatomic molecule spectral data to potential energy functions
R. L. le Roy
201760 citations
Semantic Scholar
Reference spectroscopic data for hydrogen halides. Part I: Construction and validation of the ro-vibrational dipole moment functions
Gang Li, I. Gordon, R. L. le Roy, P. Hajigeorgiou +3 more
201350 citations
Semantic Scholar
Analytic Morse/long-range potential energy surfaces and predicted infrared spectra for CO2-H2.
Hui Li, P. Roy, R. L. le Roy
2010Journal of Chemical Physics50 citations
Semantic Scholar
Analytic three-dimensional 'MLR' potential energy surface for CO(2)-He, and its predicted microwave and infrared spectra.
Hui Li, R. L. le Roy
2008Physical Chemistry, Chemical Physics - PCCP49 citations
Semantic Scholar
"Adiabatic-hindered-rotor" treatment of the parahydrogen-water complex.
Tao Zeng, Hui Li, R. L. le Roy, P. Roy
2011Journal of Chemical Physics47 citations
Semantic Scholar
Path-integral Monte Carlo simulation of nu3 vibrational shifts for CO2 in (He)n clusters critically tests the He-CO2 potential energy surface.
Hui Li, N. Blinov, P. Roy, R. L. le Roy
2009Journal of Chemical Physics46 citations
Semantic Scholar
An "adiabatic-hindered-rotor" treatment allows para-H(2) to be treated as if it were spherical.
Hui Li, P. Roy, R. L. le Roy
2010Journal of Chemical Physics44 citations
Semantic Scholar
Persistent molecular superfluid response in doped para-hydrogen clusters.
P. Raston, W. Jäger, Hui Li, R. L. le Roy +1 more
2012Physical Review Letters38 citations
Semantic Scholar
Adaptive analytical mapping procedure for efficiently solving the radial Schrödinger equation
V. Meshkov, A. Stolyarov, R. L. le Roy
200838 citations
Semantic Scholar
ExoMol molecular line lists - X. The spectrum of sodium hydride
T. Rivlin, L. Lodi, S. Yurchenko, J. Tennyson +1 more
201536 citations Open access
Semantic Scholar
betaFIT: A computer program to fit pointwise potentials to selected analytic functions
R. L. le Roy, A. Pashov
201734 citations
Semantic Scholar
Accurate analytic potential and Born-Oppenheimer breakdown functions for MgH and MgD from a direct-potential-fit data analysis.
Robert D E Henderson, A. Shayesteh, J. Tao, Carl C. Haugen +2 more
2013Journal of Physical Chemistry A32 citations
Semantic Scholar
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.
Lecheng Wang, Daiqian Xie, R. L. le Roy, P. Roy
2012Journal of Chemical Physics31 citations
Semantic Scholar
Accurate analytic potentials for Li 2 „ X 1 g + ... and Li 2 „ A 1 u + ... from 2 to 90 Å , and the radiative lifetime of Li „ 2 p ...
R. L. le Roy, N. Dattani, J. A. Coxon, A. Ross +2 more
200929 citations
Semantic Scholar
Full empirical potential curves for the X(1)Σ(+) and A(1)Π states of CH(+) from a direct-potential-fit analysis.
Young‐Sang Cho, R. L. le Roy
2016Journal of Chemical Physics28 citations
Semantic Scholar
Quadrupole moment function and absolute infrared quadrupolar intensities for N2.
Hui Li, R. L. le Roy
2007Journal of Chemical Physics28 citations
Semantic Scholar
A DPF analysis yields accurate analytic potentials for Li$_2(a\,^3\Sigma^+_u)$ and Li$_2(1\,^3 \Sigma^+_g)$ that incorporate 3-state mixing near the $1\,^3 \Sigma^+_g$-state asymptote
N. Dattani, R. L. le Roy
201127 citations Open access
Semantic Scholar
A new six-dimensional potential energy surface for H2-N2O and its adiabatic-hindered-rotor treatment.
Lecheng Wang, Daiqian Xie, R. L. le Roy, P. Roy
2013Journal of Chemical Physics25 citations
Semantic Scholar
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.
Hui Li, Xiao-Long Zhang, R. L. le Roy, P. Roy
2013Journal of Chemical Physics24 citations
Semantic Scholar
Rapid, accurate calculation of the s-wave scattering length.
V. Meshkov, A. Stolyarov, R. L. le Roy
2011Journal of Chemical Physics22 citations Open access
Semantic Scholar
Pathways and reduced-dimension five-dimensional potential energy surface for the reactions H3+ + CO-->H2+HCO+ and H3+ + CO-->H2+HOC+.
Hui Li, Tsuneo Hirano, T. Amano, R. L. le Roy
2008Journal of Chemical Physics21 citations
Semantic Scholar
Raman Vibrational Shifts of Small Clusters of Hydrogen Isotopologues.
M. Schmidt, José M. Fernández, N. Faruk, M. Nooijen +5 more
2015Journal of Physical Chemistry A18 citations Open access
Semantic Scholar
Determining Equilibrium Structures and Potential Energy Functions for Diatomic Molecules
R. L. le Roy
201218 citations
Semantic Scholar
Erratum: “Potential energy, Λ doubling and Born–Oppenheimer breakdown functions for the BΠu1 ‘barrier’ state of Li2” [J. Chem. Phys. 119, 7398 (2003)]
Yi-Ye Huang, R. L. le Roy
200718 citations Open access
Semantic Scholar
Rovibrational structure and potential energy function of the X 0⁺ ground electronic state of ArXe
L. Piticco, F. Merkt, Aleksander Cholewinski, F. McCourt +1 more
201017 citations Open access
Semantic Scholar
Dissociation energies and potential energy functions for the ground X (1)Σ(+) and "avoided-crossing" A (1)Σ(+) states of NaH.
S. Walji, Katherine M Sentjens, R. L. le Roy
2015Journal of Chemical Physics16 citations
Semantic Scholar
Constructing high-accuracy intermolecular potential energy surface with multi-dimension Morse/Long-Range model
Yu Zhai, Hui Li, R. L. le Roy
201814 citations
Semantic Scholar
dParFit: A computer program for fitting diatomic molecule spectral data to parameterized level energy expressions
R. L. le Roy
201714 citations
Semantic Scholar
First-principles prediction of the Raman shifts in parahydrogen clusters.
N. Faruk, M. Schmidt, Hui Li, R. L. le Roy +1 more
2014Journal of Chemical Physics14 citations
Semantic Scholar
Direct-potential-fit analysis for the A3Π1u–X1Σg+ system of Br2
T. Yukiya, N. Nishimiya, Y. Samejima, Koji Yamaguchi +4 more
201313 citations
Semantic Scholar
Superfluid response of 4HeN–N2O clusters probed by path integral Monte Carlo simulations
Lecheng Wang, Daiqian Xie, Hua Guo, Hui Li +2 more
201113 citations
Semantic Scholar
A new empirical potential energy function for Ar2
Philip T. Myatt, A. K. Dham, P. Chandrasekhar, F. McCourt +1 more
201812 citations
Semantic Scholar
Theoretical and experimental study of weakly bound CO2-(pH2)2 trimers.
Hui Li, A. Mckellar, R. L. le Roy, P. Roy
2011Journal of Physical Chemistry A11 citations
Semantic Scholar
Spectroscopy and Potential Energy Surfaces of Vander Waals Molecules
R. L. le Roy, J. Carley
20079 citations
Semantic Scholar
Equation of state and first principles prediction of the vibrational matrix shift of solid parahydrogen.
A. Ibrahim, Lecheng Wang, Thomas Halverson, R. L. le Roy +1 more
2019Journal of Chemical Physics7 citations Open access
Semantic Scholar
On the analytical representation of free energy profiles with a Morse/long-range model: application to the water dimer.
Yalina Tritzant-Martinez, Tao Zeng, A. Broom, E. Meiering +2 more
2013Journal of Chemical Physics6 citations
Semantic Scholar
A DPF data analysis yields accurate analytic potentials for Li 2 a 3 R þ u and Li 2 13 R þ g that incorporate 3-state mixing near the 13 R þ g state asymptote
N. Dattani, R. L. le Roy
20115 citations
Semantic Scholar
Suppression of Parahydrogen Superfluidity in a Doped Nanoscale Bose Fluid Mixture.
Hui Li, Xiao-Long Zhang, Tao Zeng, R. L. le Roy +1 more
2019Physical Review Letters4 citations
Semantic Scholar
Microwave and infrared spectra of CO–(pH2)2, CO–(oD2)2, and mixed CO–pH2–He trimers
Xiao-Long Zhang, Hui Li, R. L. le Roy, P. Roy
2014Theoretical Chemistry accounts4 citations
Semantic Scholar
Theoretical study of the microwave spectrum of isotopologues of OCS–(He)2
Hui Li, Yong-Dong Liu, W. Jäger, R. L. le Roy +1 more
20104 citations
Semantic Scholar
Vibrational energies and full analytic potential energy functions of PbI and InI from pure microwave data
J. Yoo, H. Köckert, J. Mullaney, S. Stephens +3 more
20163 citations Open access
Semantic Scholar
that incorporate 3-state mixing near the 1 3 R þ state asymptote
N. Dattani, R. L. le Roy
20112 citations
Semantic Scholar
State of the art for ab initio vs empirical potentials for predicting 6e$^{-}$ excited state molecular energies: Application to Li$_{2}\left(b,1^{3}\Pi_{u}\right)$
N. Dattani, R. L. le Roy
20151 citations
Semantic Scholar

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N. Dattani×6
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