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Accurate Theoretical Methane Line Lists in the Infrared up to 3000 K and Quasi-continuum Absorption/Emission Modeling for Astrophysical Applications

The Astrophysical journal, 2017-10, Vol.847 (2), p.105

2017

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An Accurate, Extensive, and Practical Line List of Methane for the HITEMP Database

The Astrophysical journal. Supplement series, 2020-04, Vol.247 (2), p.55

2020

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Accurate ab initio potential energy surface, rovibrational energy levels and resonance interactions of triplet (X~3B1) methylene

Journal of computational chemistry, 2024-01, Vol.45 (2), p.83-100

2024

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A numerical-tensorial “hybrid” nuclear motion Hamiltonian and dipole moment operator for spectra calculation of polyatomic nonrigid molecules

The Journal of chemical physics, 2023-09, Vol.159 (11)

2023

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Complete nuclear motion Hamiltonian in the irreducible normal mode tensor operator formalism for the methane molecule

The Journal of chemical physics, 2012-06, Vol.136 (24), p.244106-244106

2012

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New Ab Initio Potential Energy Surfaces for NH3 Constructed from Explicitly Correlated Coupled-Cluster Methods

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-12, Vol.125 (49), p.10568-10579

2021

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Rovibrational Line Lists of Triplet and Singlet Methylene

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-08, Vol.128 (33), p.6960-6971

2024

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New Theoretical Infrared Line List for the Methyl Radical with Accurate Vibrational Band Origins from High-Level Ab Initio Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-09, Vol.126 (37), p.6429-6442

2022

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First Full-Dimensional Potential Energy and Dipole Moment Surfaces of SF6

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-09, Vol.124 (35), p.7014-7023

2020

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Derivation of ρ-dependent coordinate transformations for nonrigid molecules in the Hougen–Bunker–Johns formalism

The Journal of chemical physics, 2020-08, Vol.153 (8), p.084102-084102

2020

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Symmetry-based method for the derivation of the vibration-rotation kinetic energy operator and energy levels calculation of carbonyl fluoride from a new ab initio potential energy surface

Molecular physics, 2024-04, Vol.122 (7-8)

2024

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Isotopic and symmetry breaking effects on phosphine spectra under H → D substitutions from ab initio variational calculations

The Journal of chemical physics, 2018-11, Vol.149 (17), p.174305-174305

2018

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First principles intensity calculations of the methane rovibrational spectra in the infrared up to 9300 cm(-1)

Physical chemistry chemical physics : PCCP, 2013-07, Vol.15 (25), p.10049-10061

2013

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Atlas of Experimental and Theoretical High-temperature Methane Cross Sections from T = 295 to 1000 K in the Near-infrared

The Astrophysical journal. Supplement series, 2019-01, Vol.240 (1), p.4

2019

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Vibrational levels of formaldehyde: Calculations from new high precision potential energy surfaces and comparison with experimental band origins

Journal of quantitative spectroscopy & radiative transfer, 2021-02, Vol.260, p.107478, Article 107478

2021

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New Ab Initio Potential Energy Surfaces for NH 3 Constructed from Explicitly Correlated Coupled-Cluster Methods

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-12, Vol.125 (49), p.10568-10579

2021

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Accurate Spectroscopic Models for Methane Polyads Derived from a Potential Energy Surface Using High-Order Contact Transformations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-12, Vol.117 (50), p.13779-13805

2013

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Towards a complete elucidation of the ro-vibrational band structure in the SF6 infrared spectrum from full quantum-mechanical calculations

Physical chemistry chemical physics : PCCP, 2021-01, Vol.23 (21), p.12115-12126

2021

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Ro-vibrational levels and their (e-f) splitting of acetylene molecule calculated from new potential energy surfaces

Journal of quantitative spectroscopy & radiative transfer, 2022-12, Vol.292, p.108349, Article 108349

2022

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High-level ab initio study of disulfur monoxide: Ground state potential energy surface and band origins for six isotopic species

Chemical physics letters, 2023-01, Vol.811, p.140216, Article 140216

2023

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Understanding global infrared opacity and hot bands of greenhouse molecules with low vibrational modes from first-principles calculations: the case of CF4

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (32), p.21008-21033

2018

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Towards a complete elucidation of the ro-vibrational band structure in the SF 6 infrared spectrum from full quantum-mechanical calculations

Physical chemistry chemical physics : PCCP, 2021-06, Vol.23 (21), p.12115-12126

2021

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Total internal partition sums for the HITRAN2020 database

Journal of quantitative spectroscopy & radiative transfer, 2021-09, Vol.271, p.107713, Article 107713

2021

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Highly excited vibrational levels of methane up to 10 300 cm−1: Comparative study of variational methods

The Journal of chemical physics, 2018-09, Vol.149 (12), p.124305-124305

2018

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Non-LTE spectroscopy of the tetradecad region of methane recorded in a hypersonic flow

Icarus (New York, N.Y. 1962), 2023-04, Vol.394, p.115421, Article 115421

2023

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Accurate Theoretical Methane Line Lists in the Infrared up to 3000 K and Quasi-continuum Absorption/Emission Modeling for Astrophysical Applications

An Accurate, Extensive, and Practical Line List of Methane for the HITEMP Database

Accurate ab initio potential energy surface, rovibrational energy levels and resonance interactions of triplet (X~3B1) methylene

A numerical-tensorial “hybrid” nuclear motion Hamiltonian and dipole moment operator for spectra calculation of polyatomic nonrigid molecules

Complete nuclear motion Hamiltonian in the irreducible normal mode tensor operator formalism for the methane molecule

New Ab Initio Potential Energy Surfaces for NH3 Constructed from Explicitly Correlated Coupled-Cluster Methods

Rovibrational Line Lists of Triplet and Singlet Methylene

New Theoretical Infrared Line List for the Methyl Radical with Accurate Vibrational Band Origins from High-Level Ab Initio Calculations

First Full-Dimensional Potential Energy and Dipole Moment Surfaces of SF6

Derivation of ρ-dependent coordinate transformations for nonrigid molecules in the Hougen–Bunker–Johns formalism

Symmetry-based method for the derivation of the vibration-rotation kinetic energy operator and energy levels calculation of carbonyl fluoride from a new ab initio potential energy surface

Isotopic and symmetry breaking effects on phosphine spectra under H → D substitutions from ab initio variational calculations

First principles intensity calculations of the methane rovibrational spectra in the infrared up to 9300 cm(-1)

Atlas of Experimental and Theoretical High-temperature Methane Cross Sections from T = 295 to 1000 K in the Near-infrared

Vibrational levels of formaldehyde: Calculations from new high precision potential energy surfaces and comparison with experimental band origins

New Ab Initio Potential Energy Surfaces for NH 3 Constructed from Explicitly Correlated Coupled-Cluster Methods

Accurate Spectroscopic Models for Methane Polyads Derived from a Potential Energy Surface Using High-Order Contact Transformations

Towards a complete elucidation of the ro-vibrational band structure in the SF6 infrared spectrum from full quantum-mechanical calculations

Ro-vibrational levels and their (e-f) splitting of acetylene molecule calculated from new potential energy surfaces

High-level ab initio study of disulfur monoxide: Ground state potential energy surface and band origins for six isotopic species

Understanding global infrared opacity and hot bands of greenhouse molecules with low vibrational modes from first-principles calculations: the case of CF4

Towards a complete elucidation of the ro-vibrational band structure in the SF 6 infrared spectrum from full quantum-mechanical calculations

Total internal partition sums for the HITRAN2020 database

Highly excited vibrational levels of methane up to 10 300 cm−1: Comparative study of variational methods

Non-LTE spectroscopy of the tetradecad region of methane recorded in a hypersonic flow

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