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LEVEL: A computer program for solving the radial Schrödinger equation for bound and quasibound levels

Journal of quantitative spectroscopy & radiative transfer, 2017-01, Vol.186, p.167-178

Le Roy, Robert J.

2017

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Equation of state and first principles prediction of the vibrational matrix shift of solid parahydrogen

The Journal of chemical physics, 2019-12, Vol.151 (24), p.244501-244501

2019

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An accurate analytic potential function for ground-state N2 from a direct-potential-fit analysis of spectroscopic data

The Journal of chemical physics, 2006-10, Vol.125 (16), p.164310-164310

2006

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Analytic Morse/long-range potential energy surfaces and predicted infrared spectra for CO2-H2

The Journal of chemical physics, 2010-06, Vol.132 (21), p.214309-214309

2010

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RKR1: A computer program implementing the first-order RKR method for determining diatomic molecule potential energy functions

Journal of quantitative spectroscopy & radiative transfer, 2017-01, Vol.186, p.158-166

Le Roy, Robert J.

2017

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First-principles prediction of the Raman shifts in parahydrogen clusters

The Journal of chemical physics, 2014-07, Vol.141 (1), p.014310-014310

2014

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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, 2013-10, Vol.139 (16), p.164315-164315

2013

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betaFIT: A computer program to fit pointwise potentials to selected analytic functions

Journal of quantitative spectroscopy & radiative transfer, 2017-01, Vol.186, p.210-220

2017

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ExoMol molecular line lists – X. The spectrum of sodium hydride

Monthly notices of the Royal Astronomical Society, 2015-07, Vol.451 (1), p.634-638

2015

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Full empirical potential curves for the X(1)Σ(+) and A(1)Π states of CH(+) from a direct-potential-fit analysis

The Journal of chemical physics, 2016-01, Vol.144 (2), p.024311-024311

2016

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Constructing high-accuracy intermolecular potential energy surface with multi-dimension Morse/Long-Range model

Molecular physics, 2018-04, Vol.116 (7-8), p.843-853

2018

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Suppression of Parahydrogen Superfluidity in a Doped Nanoscale Bose Fluid Mixture

Physical review letters, 2019-08, Vol.123 (9), p.1, Article 093001

2019

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A new six-dimensional potential energy surface for H2-N2O and its adiabatic-hindered-rotor treatment

The Journal of chemical physics, 2013-07, Vol.139 (3), p.034312-034312

2013

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Molecular superfluid: nonclassical rotations in doped para-hydrogen clusters

Physical review letters, 2010-09, Vol.105 (13), p.133401-133401, Article 133401

2010

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"Adiabatic-hindered-rotor" treatment of the parahydrogen-water complex

The Journal of chemical physics, 2011-09, Vol.135 (9), p.094304-094304-15

2011

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Analytic three-dimensional 'MLR' potential energy surface for CO(2)-He, and its predicted microwave and infrared spectra

Physical chemistry chemical physics : PCCP, 2008-07, Vol.10 (28), p.4128-4137

2008

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Accurate analytic potentials for Li2(X Σ1g+) and Li2(A Σ1u+) from 2 to 90 Å, and the radiative lifetime of Li(2p)

The Journal of chemical physics, 2009-11, Vol.131 (20)

2009

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Dissociation energies and potential energy functions for the ground X (1)Σ(+) and "avoided-crossing" A (1)Σ(+) states of NaH

The Journal of chemical physics, 2015-01, Vol.142 (4), p.044305-044305

2015

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Long-range damping functions improve the short-range behaviour of 'MLR' potential energy functions

Molecular physics, 2011-02, Vol.109 (3), p.435-446

2011

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A new potential function form incorporating extended long-range behaviour: application to ground-state Ca 2

Molecular physics, 2007-03, Vol.105 (5-7), p.663-677

2007

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Raman Vibrational Shifts of Small Clusters of Hydrogen Isotopologues

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-12, Vol.119 (50), p.12551-12561

2015

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Accurate Analytic Potential and Born–Oppenheimer Breakdown Functions for MgH and MgD from a Direct-Potential-Fit Data Analysis

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-12, Vol.117 (50), p.13373-13387

2013

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Spectroscopic Properties of MgH2, MgD2, and MgHD Calculated from a New ab Initio Potential Energy Surface

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-07, Vol.111 (28), p.6248-6255

2007

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Pathways and reduced-dimension five-dimensional potential energy surface for the reactions H3+ + CO-->H2+HCO+ and H3+ + CO-->H2+HOC

The Journal of chemical physics, 2008-12, Vol.129 (24), p.244306-244306

2008

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A new potential function form incorporating extended long-range behaviour: application to ground-state Ca2

Molecular physics, 2007-03, Vol.105 (5-7), p.663-677

2007

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LEVEL: A computer program for solving the radial Schrödinger equation for bound and quasibound levels

Equation of state and first principles prediction of the vibrational matrix shift of solid parahydrogen

An accurate analytic potential function for ground-state N2 from a direct-potential-fit analysis of spectroscopic data

Analytic Morse/long-range potential energy surfaces and predicted infrared spectra for CO2-H2

RKR1: A computer program implementing the first-order RKR method for determining diatomic molecule potential energy functions

First-principles prediction of the Raman shifts in parahydrogen clusters

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

betaFIT: A computer program to fit pointwise potentials to selected analytic functions

ExoMol molecular line lists – X. The spectrum of sodium hydride

Full empirical potential curves for the X(1)Σ(+) and A(1)Π states of CH(+) from a direct-potential-fit analysis

Constructing high-accuracy intermolecular potential energy surface with multi-dimension Morse/Long-Range model

Suppression of Parahydrogen Superfluidity in a Doped Nanoscale Bose Fluid Mixture

A new six-dimensional potential energy surface for H2-N2O and its adiabatic-hindered-rotor treatment

Molecular superfluid: nonclassical rotations in doped para-hydrogen clusters

"Adiabatic-hindered-rotor" treatment of the parahydrogen-water complex

Analytic three-dimensional 'MLR' potential energy surface for CO(2)-He, and its predicted microwave and infrared spectra

Accurate analytic potentials for Li2(X Σ1g+) and Li2(A Σ1u+) from 2 to 90 Å, and the radiative lifetime of Li(2p)

Dissociation energies and potential energy functions for the ground X (1)Σ(+) and "avoided-crossing" A (1)Σ(+) states of NaH

Long-range damping functions improve the short-range behaviour of 'MLR' potential energy functions

A new potential function form incorporating extended long-range behaviour: application to ground-state Ca 2

Raman Vibrational Shifts of Small Clusters of Hydrogen Isotopologues

Accurate Analytic Potential and Born–Oppenheimer Breakdown Functions for MgH and MgD from a Direct-Potential-Fit Data Analysis

Spectroscopic Properties of MgH2, MgD2, and MgHD Calculated from a New ab Initio Potential Energy Surface

Pathways and reduced-dimension five-dimensional potential energy surface for the reactions H3+ + CO-->H2+HCO+ and H3+ + CO-->H2+HOC

A new potential function form incorporating extended long-range behaviour: application to ground-state Ca2

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