List of works - Xinchuan Huang

A procedure for computing accurate ab initio quartic force fields: Application to HO2+ and H2O.

scientific article

A theoretical study of vibrational mode coupling in H5O2+

scientific article published in October 2003

Ab Initio Diffusion Monte Carlo Calculations of the Quantum Behavior of CH5+in Full Dimensionality

scientific article published in June 2004

Ab Initio Potential Energy Surface and Vibrational Energies of H3O+and Its Isotopomers†

scientific article published in August 2002

Ab initio potential energy and dipole moment surfaces for H5O2 +.

scientific article published in January 2005

Ab initio potential energy and dipole moment surfaces of (H2O)2.

scientific article published in January 2006

Ab initio potential energy surface and rovibrational energies of H3O+ and its isotopomers

scientific article published on 22 March 2003

Accurate Potential Energy Surfaces and Beyond: Chemical Reactivity, Binding, Long-Range Interactions, and Spectroscopy

scientific article published in 2012

Accurate ab initio quartic force fields for NH[sub 2]−] and CCH[sup −] and rovibrational spectroscopic constants for their isotopologs

scientific article published in 2009

Accurate ab initio quartic force fields of cyclic and bent HC2N isomers

scientific article

Ames 32 S 16 O 18 O line list for high-resolution experimental IR analysis

scientific article published in December 2016

An accurate global potential energy surface, dipole moment surface, and rovibrational frequencies for NH(3).

scientific article published in December 2008

An approach to include the effects of diffuse functions in potential energy surface calculations.

scientific article published in October 2009

An isotopic-independent highly accurate potential energy surface for CO2 isotopologues and an initial (12)C(16)O2 infrared line list

scientific article published on March 2012

Anharmonic rovibrational calculations of singlet cyclic C4 using a new ab initio potential and a quartic force field

scientific article published on December 2013

Argon Predissociation Spectroscopy of the OH-·H2O and Cl-·H2O Complexes in the 1000−1900 cm-1Region: Intramolecular Bending Transitions and the Search for the Shared-Proton Fundamental in the Hydroxide Monohydrate

scientific article published in February 2005

Comment on “Nature of the Chemical Bond in Protonated Methane”

scientific article published in March 2007

Communication: Prediction of the rate constant of bimolecular hydrogen exchange in the water dimer using an ab initio potential energy surface

scientific article published on September 2010

Comparison of independently calculated ab initio normal-mode displacements for the three C–H stretching vibrations of methanol along the internal rotation path

scientific article published in May 2014

Comparison of one-particle basis set extrapolation to explicitly correlated methods for the calculation of accurate quartic force fields, vibrational frequencies, and spectroscopic constants: application to H2O, N2H+, NO2+, and C2H2.

scientific article published on December 2010

Deuteration effects on the structure and infrared spectrum of CH5(+).

scientific article published in March 2006

Dipole surface and infrared intensities for the cis- and trans-HOCO and DOCO radicals.

scientific article published on 10 December 2012

Empirical infrared line lists for five SO2 isotopologues: 32/33/34/36S16O2 and 32S18O2

scientific article published in May 2015

ExoMol molecular line lists – XIV. The rotation–vibration spectrum of hot SO2 ⬇️

scientific article published on 17 April 2016

Extended line positions, intensities, empirical lower state energies and quantum assignments of NH3 from 6300 to 7000cm−1

scientific article published in July 2012

Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer

scientific article published in March 2011

Full Dimensional Quantum Calculations of Vibrational Energies of H5O2+†

scientific article published in September 2003

Full dimensional calculations of vibrational energies of H3O+ and D3O+.

scientific article published in March 2002

Full-dimensional vibrational calculations for H5O2+ using an ab initio potential energy surface

scientific article published on 8 February 2005

Fundamental Vibrational Frequencies and Spectroscopic Constants of cis- and trans-HOCS, HSCO, and Isotopologues via Quartic Force Fields

scientific article published on 3 April 2014

Fundamental vibrational frequencies and spectroscopic constants of HOCS+, HSCO+, and isotopologues via quartic force fields

scientific article

High Spectral Resolution SOFIA/EXES Observations of C2H2 toward Orion IRc2

scientific article published on 20 March 2018

High-accuracy quartic force field calculations for the spectroscopic constants and vibrational frequencies of 1^1^ a' l-C_3_H^-^: a possible link to lines observed in the horsehead nebula photodissociation region ⬇️

scientific article published on 3 July 2013

High-resolution IR absorption spectroscopy of polycyclic aromatic hydrocarbons in the 3 {mu}m region: role of periphery ⬇️

scientific article published in the Astrophysical Journal

High-resolution IR absorption spectroscopy of polycyclic aromatic hydrocarbons in the 3 μm region: role of hydrogenation and alkylation

scientific article published in February 2018

High-resolution IR absorption spectroscopy of polycyclic aromatic hydrocarbons: the realm of anharmonicity ⬇️

scientific article published on 12 November 2015

Highly accurate potential energy surface, dipole moment surface, rovibrational energy levels, and infrared line list for ³²S¹⁶O₂ up to 8000 cm⁻¹.

scientific article published in March 2014

Highly accurate quartic force fields, vibrational frequencies, and spectroscopic constants for cyclic and linear C3H3(+).

scientific article

Limited rotational and rovibrational line lists computed with highly accurate quartic force fields and ab initio dipole surfaces

scientific article published on 11 April 2013

Linear transformation of anharmonic molecular force constants between normal and Cartesian coordinates

scientific article published in June 2015

On the use of quartic force fields in variational calculations

scientific article published in June 2013

Protonated nitrous oxide, NNOH+: fundamental vibrational frequencies and spectroscopic constants from quartic force fields

scientific article published on August 2013

Quantum Calculations of Vibrational Energies of H3O2-on an ab Initio Potential

scientific article published in April 2004

Quantum chemical rovibrational data for the interstellar detection of c-C_3_H^-^ ⬇️

scientific article published on 17 November 2014

Quantum deconstruction of the infrared spectrum of CH5+

scientific article

Quantum studies of the vibrations in H3O2− and D3O2−

scientific article published on 8 August 2005

Quartic force field predictions of the fundamental vibrational frequencies and spectroscopic constants of the cations HOCO+ and DOCO+.

scientific article published in June 2012

Quartic force field rovibrational analysis of protonated acetylene, C2H3(+), and its isotopologues

scientific article published on 12 August 2014

Rovibrational spectra of ammonia. I. Unprecedented accuracy of a potential energy surface used with nonadiabatic corrections.

scientific article published in January 2011

Rovibrational spectra of ammonia. II. Detailed analysis, comparison, and prediction of spectroscopic assignments for 14NH3, 15NH3, and 14ND3.

scientific article published on January 2011

Rovibrational spectroscopic constants and fundamental vibrational frequencies for isotopologues of cyclic and bent singlet HC_2_ N isomers ⬇️

scientific article published on 13 November 2013

Semi-empirical 12C16O2 IR line lists for simulations up to 1500K and 20,000cm−1

scientific article published in November 2013

Spectroscopic constants and vibrational frequencies for l-C_3_H^+^ and isotopologues from highly accurate quartic force fields: the detection of l-C_3_H^+^ in the Horsehead nebula PDR questioned ⬇️

scientific article published on 23 April 2013

Spectroscopic constants for ^13^C and deuterium isotopologues of cyclic and linear C_3_H_3_^+^ ⬇️

scientific article published in July 2011

Tests of MULTIMODE calculations of rovibrational energies of CH4

scientific article published in August 2006

The 1 3A' HCN and 1 3A' HCO+ vibrational frequencies and spectroscopic constants from quartic force fields

scientific article published on 30 November 2012

The First Mid-infrared Detection of HNC in the Interstellar Medium: Probing the Extreme Environment toward the Orion Hot Core

The Mid-infrared Molecular Inventory toward Orion IRc2

The anharmonic quartic force field infrared spectra of five non-linear polycyclic aromatic hydrocarbons: Benz[a]anthracene, chrysene, phenanthrene, pyrene, and triphenylene

scientific article

The anharmonic quartic force field infrared spectra of hydrogenated and methylated PAHs

scientific article published on 15 December 2017

The anharmonic quartic force field infrared spectra of three polycyclic aromatic hydrocarbons: Naphthalene, anthracene, and tetracene

scientific article published in December 2015

The determination of molecular properties from MULTIMODE with an application to the calculation of Franck–Condon factors for photoionization of CF3to

scientific article published on 10 January 2006

The effect of approximating some molecular integrals in coupled-cluster calculations: fundamental frequencies and rovibrational spectroscopic constants for isotopologues of cyclopropenylidene

scientific article published on 20 April 2009

The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4→H2+CH3 reaction

scientific article published in June 2001

The trans-HOCO radical: quartic force fields, vibrational frequencies, and spectroscopic constants

scientific article published on October 2011

The vibrational predissociation spectra of the H5O2+∙RGn(RG=Ar,Ne) clusters: Correlation of the solvent perturbations in the free OH and shared proton transitions of the Zundel ion

scientific article published on 22 June 2005

Total internal partition sums for 166 isotopologues of 51 molecules important in planetary atmospheres: Application to HITRAN2016 and beyond

scientific article published in December 2017

Towards completing the cyclopropenylidene cycle: rovibrational analysis of cyclic N3+, CNN, HCNN+, and CNC.

scientific article

Vibrational frequencies and spectroscopic constants from quartic force fields for cis-HOCO: the radical and the anion

scientific article published in December 2011

Vibrational levels of methanol calculated by the reaction path version of MULTIMODE, using an ab initio, full-dimensional potential

scientific article published on 18 April 2007

List of works by Xinchuan Huang

A procedure for computing accurate ab initio quartic force fields: Application to HO2+ and H2O.

A theoretical study of vibrational mode coupling in H5O2+

Ab Initio Diffusion Monte Carlo Calculations of the Quantum Behavior of CH5+in Full Dimensionality

Ab Initio Potential Energy Surface and Vibrational Energies of H3O+and Its Isotopomers†

Ab initio potential energy and dipole moment surfaces for H5O2 +.

Ab initio potential energy and dipole moment surfaces of (H2O)2.

Ab initio potential energy surface and rovibrational energies of H3O+ and its isotopomers

Accurate Potential Energy Surfaces and Beyond: Chemical Reactivity, Binding, Long-Range Interactions, and Spectroscopy

Accurate ab initio quartic force fields for NH[sub 2]−] and CCH[sup −] and rovibrational spectroscopic constants for their isotopologs

Accurate ab initio quartic force fields of cyclic and bent HC2N isomers

Ames 32 S 16 O 18 O line list for high-resolution experimental IR analysis

An accurate global potential energy surface, dipole moment surface, and rovibrational frequencies for NH(3).

An approach to include the effects of diffuse functions in potential energy surface calculations.

An isotopic-independent highly accurate potential energy surface for CO2 isotopologues and an initial (12)C(16)O2 infrared line list

Anharmonic rovibrational calculations of singlet cyclic C4 using a new ab initio potential and a quartic force field

Argon Predissociation Spectroscopy of the OH-·H2O and Cl-·H2O Complexes in the 1000−1900 cm-1Region: Intramolecular Bending Transitions and the Search for the Shared-Proton Fundamental in the Hydroxide Monohydrate

Comment on “Nature of the Chemical Bond in Protonated Methane”

Communication: Prediction of the rate constant of bimolecular hydrogen exchange in the water dimer using an ab initio potential energy surface

Comparison of independently calculated ab initio normal-mode displacements for the three C–H stretching vibrations of methanol along the internal rotation path

Comparison of one-particle basis set extrapolation to explicitly correlated methods for the calculation of accurate quartic force fields, vibrational frequencies, and spectroscopic constants: application to H2O, N2H+, NO2+, and C2H2.

Deuteration effects on the structure and infrared spectrum of CH5(+).

Dipole surface and infrared intensities for the cis- and trans-HOCO and DOCO radicals.

Empirical infrared line lists for five SO2 isotopologues: 32/33/34/36S16O2 and 32S18O2

ExoMol molecular line lists – XIV. The rotation–vibration spectrum of hot SO2 ⬇️

Extended line positions, intensities, empirical lower state energies and quantum assignments of NH3 from 6300 to 7000cm−1

Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer

Full Dimensional Quantum Calculations of Vibrational Energies of H5O2+†

Full dimensional calculations of vibrational energies of H3O+ and D3O+.

Full-dimensional vibrational calculations for H5O2+ using an ab initio potential energy surface

Fundamental Vibrational Frequencies and Spectroscopic Constants of cis- and trans-HOCS, HSCO, and Isotopologues via Quartic Force Fields

Fundamental vibrational frequencies and spectroscopic constants of HOCS+, HSCO+, and isotopologues via quartic force fields

High Spectral Resolution SOFIA/EXES Observations of C2H2 toward Orion IRc2

High-accuracy quartic force field calculations for the spectroscopic constants and vibrational frequencies of 1^1^ a' l-C_3_H^-^: a possible link to lines observed in the horsehead nebula photodissociation region ⬇️

High-resolution IR absorption spectroscopy of polycyclic aromatic hydrocarbons in the 3 {mu}m region: role of periphery ⬇️

High-resolution IR absorption spectroscopy of polycyclic aromatic hydrocarbons in the 3 μm region: role of hydrogenation and alkylation

High-resolution IR absorption spectroscopy of polycyclic aromatic hydrocarbons: the realm of anharmonicity ⬇️

Highly accurate potential energy surface, dipole moment surface, rovibrational energy levels, and infrared line list for ³²S¹⁶O₂ up to 8000 cm⁻¹.

Highly accurate quartic force fields, vibrational frequencies, and spectroscopic constants for cyclic and linear C3H3(+).

Limited rotational and rovibrational line lists computed with highly accurate quartic force fields and ab initio dipole surfaces

Linear transformation of anharmonic molecular force constants between normal and Cartesian coordinates

On the use of quartic force fields in variational calculations

Protonated nitrous oxide, NNOH+: fundamental vibrational frequencies and spectroscopic constants from quartic force fields

Quantum Calculations of Vibrational Energies of H3O2-on an ab Initio Potential

Quantum chemical rovibrational data for the interstellar detection of c-C_3_H^-^ ⬇️

Quantum deconstruction of the infrared spectrum of CH5+

Quantum studies of the vibrations in H3O2− and D3O2−

Quartic force field predictions of the fundamental vibrational frequencies and spectroscopic constants of the cations HOCO+ and DOCO+.

Quartic force field rovibrational analysis of protonated acetylene, C2H3(+), and its isotopologues

Rovibrational spectra of ammonia. I. Unprecedented accuracy of a potential energy surface used with nonadiabatic corrections.

Rovibrational spectra of ammonia. II. Detailed analysis, comparison, and prediction of spectroscopic assignments for 14NH3, 15NH3, and 14ND3.

Rovibrational spectroscopic constants and fundamental vibrational frequencies for isotopologues of cyclic and bent singlet HC_2_ N isomers ⬇️

Semi-empirical 12C16O2 IR line lists for simulations up to 1500K and 20,000cm−1

Spectroscopic constants and vibrational frequencies for l-C_3_H^+^ and isotopologues from highly accurate quartic force fields: the detection of l-C_3_H^+^ in the Horsehead nebula PDR questioned ⬇️

Spectroscopic constants for ^13^C and deuterium isotopologues of cyclic and linear C_3_H_3_^+^ ⬇️

Tests of MULTIMODE calculations of rovibrational energies of CH4

The 1 3A' HCN and 1 3A' HCO+ vibrational frequencies and spectroscopic constants from quartic force fields

The First Mid-infrared Detection of HNC in the Interstellar Medium: Probing the Extreme Environment toward the Orion Hot Core

The Mid-infrared Molecular Inventory toward Orion IRc2

The anharmonic quartic force field infrared spectra of five non-linear polycyclic aromatic hydrocarbons: Benz[a]anthracene, chrysene, phenanthrene, pyrene, and triphenylene

The anharmonic quartic force field infrared spectra of hydrogenated and methylated PAHs

The anharmonic quartic force field infrared spectra of three polycyclic aromatic hydrocarbons: Naphthalene, anthracene, and tetracene

The determination of molecular properties from MULTIMODE with an application to the calculation of Franck–Condon factors for photoionization of CF3to

The effect of approximating some molecular integrals in coupled-cluster calculations: fundamental frequencies and rovibrational spectroscopic constants for isotopologues of cyclopropenylidene

The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4→H2+CH3 reaction

The trans-HOCO radical: quartic force fields, vibrational frequencies, and spectroscopic constants

The vibrational predissociation spectra of the H5O2+∙RGn(RG=Ar,Ne) clusters: Correlation of the solvent perturbations in the free OH and shared proton transitions of the Zundel ion

Total internal partition sums for 166 isotopologues of 51 molecules important in planetary atmospheres: Application to HITRAN2016 and beyond

Towards completing the cyclopropenylidene cycle: rovibrational analysis of cyclic N3+, CNN, HCNN+, and CNC.

Vibrational frequencies and spectroscopic constants from quartic force fields for cis-HOCO: the radical and the anion

Vibrational levels of methanol calculated by the reaction path version of MULTIMODE, using an ab initio, full-dimensional potential