Technical Publications

Xinchuan Huang
PI3 - Research Scientist/ PI III

List of Peer-reviewed SCI Articles/Letters/Reviews (2001-2018)


1.      1. N. Rangwala, S.W.J. Colgan, R.L. Gal, K. Acharyya, X. Huang, T.J. Lee, E. Herbst, C. DeWitt, M. Richter, A. Boogert, M. McKelvey: “High Spectral Resolution SOFIA/EXES Observations of C2H2 toward Orion IRc2ApJ 856, 9 (2018), online

2.      E. Maltseva, C.J. Mackie, A. Candian, A. Petrignani, X. Huang,  T.J. Lee, A.G.G.M. Tielens, J. Oomens, and W.Jan Buma:  “High-resolution IR absorption spectroscopy of PAH in the 3 um region: role of hydrogenation and alkylation”,  A&A 610, A65 (2018), online

3.      C.J. Mackie, A. Cadian, X. Huang, E. Maltseva, A. Petrignani, J. Oomens, W.J. Buma, T.J. Lee and A.G.G.M. Tielens: The anharmonic quartic force field infrared spectra of hydrogenated and methylated PAHs”, PCCP 20, 1189-1197 (2018), online pdf

4.     X. Huang, D.W. Schwenke, R.S. Freedman, and T.J. Lee: Ames-2016 line lists for 13 isotopologues of CO2: Updates, consistency, and remaining issues.  JQSRT, 203, 224-241 (2017), Open access  

5.      R.R. Gamache, C. Roller, E. Lopes, I.E. Gordon, L.S Rothman, O.L Polyansky, N.F. Zobov, A.A. Kyuberis, J. Tennyson, S.N. Yurchenko, A.G. Csaszar, T. Furtenbacher, X. Huang, D.W. Schwenke, T.J. Lee, B.J. Drouin, S.A. Tashkun, V.I. Perevalov, R.V. Kochanov: Total internal partition sums for 166 isotopologues of 51 molecules important in planetary atmospheres: Application to HITRAN2016 and beyond  J.Quant.Spectrosc.Ra. 203, 70-87 (2017) online

6.   R.C. Fortenberry, T.J. Lee, X. Huang : Towards completing the cyclopropenylidene cycle: rovibrational analysis of cyclic N3+, CNN, HCNN+, and CNC, Phys.Chem.Chem.Phys. 19, 22860-22869 (2017) online

7.      X. Huang, D.W. Schwenke, T.J. Lee: Ames 16O32S 18O line list for high-resolution experimental IR analysis, J.Mol.Spectrosc. 330, 101-111 (2016), online

8.     E. Maltseva, A. Petrignani, A. Candian, C.J. Mackie, X. Huang, T.J. Lee, A.G.G.M. Tielens, J. Oomens, W.Jan Buma: High-resolution IR absorption Spectroscopy of Polycyclic Aromatic Hydrocarbons in the 3 μm region: role of Periphery.  ApJ, 831(1), 58 (2016) pdf

9.      C.J. Mackie, A. Candian, X. Huang, E. Maltseva, A. Petrignani, J. Oomens, W.J. Buma, T.J. Lee, A.G.G.M. Tielens: The anharmonic force field infrared spectra of five non-linear polycyclic aromatic hydrocarbons: Benzanthracene, chrysene, phenathrene, pyrene, and triphenylene J.Chem.Phys. 145, 084313 (2016). online

10.   D.S. Underwood, J. Tennyson, S.N. Yurchenko, X. Huang, D.W. Schwenke, T.J. Lee, S. Clausen, A. Fateev : ExoMol molecular line lists – XIV. The rotation-vibration spectrum of hot SO2 Mon.Not.R.Astron.Soc. 459, 3890 (2016). online  

11.    C.J. Mackie, A. Candian, X. Huang, E. Maltseva, A. Petrignani, J. Oomens, W.J. Buma, T.J. Lee, A.G.G.M. Tielens: The anharmonic quartic force field infrared spectra of three polycyclic aromatic hydrocarbons: Naphthalene, Anthracene, and Tetracene J. Chem. Phys. 143, 224314 (2015). online pdf

12.   E. Maltseva, A. Petrignani, A. Candian, C.J. Mackie, X. Huang, T.J. Lee, A.G.G.M. Tielens, J. Oomens, W.J. Buma : High-resolution IR absorption spectroscopy of polycyclic aromatic hydrocarbons: the realm of anharmonicity Astrophys. J. 814(1), 23 (2015) PDF

13.   C.J. Mackie, A. Candian, X. Huang, T.J. Lee, A.G.G.M Tielens : Linear transformation of anharmonic molecular force constants between normal and Cartesian coordinates J.Chem.Phys. 142, 244107 (2015) online

14.   X. Huang, D.W. Schwenke, and T.J. Lee: Empirical Infrared line lists for five SO2 isotopologues: 32/33/34/36SO2 and 32S18O2J.Mol.Spectrosc., 311, 19-24 (2015). online

15.   R.C. Fortenberry, X. Huang, T.D. Crawford, T.J. Lee: Quantum Chemical Rovibrational Data for the Interstellar Detection of c-C3H-Astrophys. J. 796, 139 (2014). online pdf

16.   X. Huang, R.R. Gamache, R.S. Freedman, D.W. Schwenke, T.J. Lee: Reliable infrared line lists for 13 CO2 isotopologues up to E'=18,000 cm-1 and 1500 K, with line shape parameters J.Quant.Spectrosc.Ra., 147, 134-144 (2014). online

17.   R.C. Fortenberry, X. Huang, T.D. Crawford, T.J. Lee : Quartic Force Field Rovibrational Analysis of Protonated Acetylene, C2H3+, and Its Isotopologues J.Phys.Chem.A 118, 7034 (2014) online

18.   R.C. Fortenberry, X. Huang, M.C. McCarthy, T.D. Crawford, T.J. Lee : Fundamental Vibrational Frequencies and Spectroscopic Constants of cis- and trans-HOCS, HSCO, and Isotopologues via Quartic Force Fields J.Phys.Chem.B 118, 6498-6510 (2014) online

19.   L.-H. Xu, R.M. Lees, J.T. Hougen, J.M. Bowman, X. Huang, S. Carter : Comparison of independently calculated ab initio normal-mode displacements for the three C-H stretching vibrations of methanol along the internal rotation path. J.Mol.Spectrosc. 299, 11-16 (2014) online

20.    X. Huang, D.W. Schwenke, and T.J. Lee: Highly accurate potential energy surface, dipole moment surface, rovibrational energy levels, and infrared line list for 32S16O2 up to 8000 cm-1, J. Chem. Phys. 140, 114311 (2014). online

21.    R. C. Fortenberry, X. Huang, D.W. Schwenke, and T.J. Lee: Limited rotational and rovibrational line lists computed with highly accurate quartic force fields and ab initio dipole surfaces, Spectrochim. Acta Part A, 119, 76-83 (2014). online

22.   X. Wang, X. Huang, J.M. Bowman, T.J. Lee: Anharmonic rovibrational calculations of singlet cyclic C4 using a new ab initio potential and a quartic force field J.Chem.Phys. 139, 224302 (2013). online

23.   N. Inostroza, R.C. Fortenberry, X. Huang, and T.J. Lee: Rovibrational Spectroscopic Constants and Fundamental Vibrational Frequencies for Isotopologues of Cyclic and Bent Singlet HC2N Isomers, Astrophys. J., 778, 160, (2013). online pdf

24.  X. Huang, R.S. Freedman, S.A. Tashkun, D.W. Schwenke, and T.J. Lee: Semi-empirical 12C16O2 IR line lists for simulations up to 1500 K and 20,000 cm-1, J.Quant.Spectrosc.Ra., 130, 134-146 (2013). online 

25.    R.C. Fortenberry, X. Huang, T.D. Crawford, and T.J. Lee: The 1 3A′ HCN and 1 3A′ HCO+ Vibrational Frequencies and Spectroscopic Constants from Quartic Force Fields, J. Phys. Chem. A, 117, 9324-9330, (2013). online

26.   X. Huang, R.C. Fortenberry, and T.J. Lee: Protonated nitrous oxide, NNOH+: Fundamental vibrational frequencies and spectroscopic constants from quartic force fields, J. Chem. Phys., 139, 084313 (2013). online

27.   X. Huang, R.C. Fortenberry, Y. Wang, J.S. Francisco, T.D. Crawford, J.M. Bowman, and T.J. Lee: Dipole Surface and Infrared Intensities for the cis-and trans-HOCO and DOCO RadicalsJ. Phys. Chem. A, 117, 6932–6939, (2013). online

28.   R.C. Fortenberry, X. Huang, T.D. Crawford, and T.J. Lee: High-accuracy Quartic Force Field Calculations for the Spectroscopic Constants and Vibrational Frequencies of 1 1A' l-C3H-: A Possible Link to Lines Observed in the Horsehead Nebula Photodissociation Region, Astrophys. J., 772, 39, (2013). online pdf

29.   R.C. Fortenberry, X. Huang, A. Yachmenev, W. Thiel, and T.J. Lee: On the Use of Quartic Force Fields in Variational Calculations, Chem. Phys. Lett, 574, 1-12, (2013). online

30.   X. Huang, R.C. Fortenberry, and T.J. Lee: Spectroscopic Constants and Vibrational Frequencies for l-C3H+ and Isotopologues from Highly Accurate Quartic Force Fields: The Detection of l-C3H+ in the Horsehead Nebula PDR Questioned, Astrophys. J. Lett. 768, L25, (2013).  online PDF

31.   R.C. Fortenberry, X. Huang, J.S. Francisco, T.D. Crawford, and T.J. Lee : Fundamental Vibrational Frequencies and Spectroscopic Constants of HOCS+, HSCO+, and Isotopologues via Quartic Force Fields, J.Phys.Chem.A, 116, 9582-9590, 2012. online

32.   K. Sung, L.R. Brown, X. Huang, D.W. Schwenke, T.J. Lee, S.L. Coy, and K.K. Lehmann : Extended Line Positions, Intensities, Empirical Lower State Energies and Quantum Assignments of NH3 from 6300 to 7000 cm-1, J.Quant.Spectrosc.Ra., 113, 1066-1083, 2012. online

33.   R.C. Fortenberry, X. Huang, J.S. Francisco, T.D. Crawford, and T.J. Lee : Quartic Force Field Predictions of the Fundamental Vibrational Frequencies and Spectroscopic Constants of the Cations HOCO+ and DOCO+, J.Chem.Phys., 136, 234309, 2012. online

34.   X. Huang, D.W. Schwenke, and T.J. Lee : An Isotopic-Independent Highly Accurate Potential Energy Surface for CO2 Isotopologues and an Initial 12C16O2 Infrared Line List, J. Chem. Phys., 136, 124311, 2012. online

35.    N. Inostroza, X. Huang, and T.J. Lee : Accurate ab initio Quartic Force Fields of Cyclic and Bent HC2NIsomers, J.Chem.Phys., 135, 244310, 2011. online

36.   R.C. Fortenberry, X. Huang, J.S. Francisco, T.D. Crawford, and T.J. Lee : Vibrational Fundamental Frequencies and Spectroscopic Constants from Quartic Force Fields for cis-HOCO: the Radical and the Anion, J.Chem.Phys., 135, 214303, 2011. online

37.   R.C. Fortenberry, X. Huang, J.S. Francisco, T.D. Crawford, and T.J. Lee : The trans-HOCO radical: Quartic Force Fields, Vibrational Frequencies, and Spectroscopic Constants, J. Chem. Phys., 135, 134301, 2011. online

38.    X. Huang, and T.J. Lee : Spectroscopic Constants for 13Cand Deuterium Isotopologues of Cyclic and Linear C3H3+, Astrophys. J. 736, 33, 2011. online PDF

39.   X. Huang, P.R. Taylor, and T.J. Lee : Highly accurate quartic force fields, vibrational frequencies, and spectroscopic constants for cyclic and linear C3H3+, J. Phys. Chem. A 115, 5005-5016, 2011. online

40.   Y. Wang, X. Huang, B.C. Shepler, B.J. Braams, and J.M. Bowman : Flexible, ab initio potential, and dipole moment surfaces for water: I. Tests and applications for clusters up to the 22-mer, J. Chem. Phys. 134, 094509, 2011. online

41.   X. Huang, D.W. Schwenke, and T.J. Lee : Rovibrational spectra of Ammonia. II. Detailed analysis, comparison, and prediction of spectroscopic assignments for 14NH3, 15NH3, and 14ND3, J. Chem. Phys. 134, 044321, 2011. online

42.    X. Huang, D.W. Schwenke, and T.J. Lee : Rovibrational spectra of Ammonia. I. Unprecedented accuracy of a potential energy surface used with nonadiabatic corrections, J. Chem. Phys. 134, 044320, 2011. online

43.   X. Huang, E.F. Valeev, and T.J. Lee : 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, J. Chem. Phys. 133, 244108, 2010. online

44.   Y. Wang, J.M. Bowman, and X. Huang : (Communication) Prediction of the rate constant of bimolecular hydrogen exchange in the water dimer using an ab initio potential energy surface, J. Chem. Phys. 133, 111103, 2010. pdf (open access)

45.   J.M. Bowman, B.J. Braams, S. Carter, C. Chen, G. Czako, B. Fu, X. Huang, E. Kamachik, A.R. Sharma, B.C. Shepler, Y. Wang, and Z. Xie : Ab-initio-based potential energy surfaces for complex molecules and molecular complexes, J. Phys. Chem. Lett. 1, 1866-1874, 2010. online

46.   X. Huang, and T.J. Lee : An approach to include the effects of diffuse functions in potential energy surface calculations, J. Phys. Chem. A 113, 11954-11962, 2009. online

47.   X. Huang, and T.J. Lee : Accurate ab initio quartic force fields for NH2- and CCH- and rovibrational spectroscopic constants for their isotopologues, J. Chem. Phys. 131, 104301, 2009. online

 --------------------------Joined SETI in June, 2009---------------------------------------------------

 

48.   T.J. Lee, X. Huang, and C.E. Dateo : The effect of approximating some molecular integrals in coupled-cluster calculations: fundamental frequencies and rovibrational spectroscopic constants for isotopologues of cyclopropenylidene, Mol. Phys. 107, 1139-1152, 2009. online

49.   X. Huang, D.W. Schwenke, and T.J. Lee : An accurate global potential energy surface, dipole moment surface, and rovibrational frequencies for NH3, J. Chem. Phys. 129, 214304, 2008. online

50.    X. Huang, and T.J. Lee : A procedure for computing accurate ab initio quartic force fields: Application to HO2+ and H2O, J. Chem. Phys. 129, 044312, 2008. online

51.   X. Huang, B.J. Braams, J.M. Bowman, R.E.A. Kelly, J. Tennyson, G.C. Groenenboom, and Ad van der Avoird : New ab initio potential energy surface and vibrational-rotation-tunneling levels of (H2O)2 and (D2O)2, J. Chem. Phys. 128, 034312, 2008. online

52.   X. Huang, S. Habershon, and J.M. Bowman : Comparison of quantum, classical, and ring-polymer molecular dynamics infra-red spectra of Cl-∙(H2O) and H+∙(H2O)2, Chem. Phys. Lett. 450, 253-257, 2007. online

53.   J.M. Bowman, X. Huang, N.C. Handy, and S. Carter : Vibrational levels of methanol calculated by the reaction path version of MULTIMODE, using an ab initio, full-dimensional potential, J. Phys. Chem. A, 111, 7317-7321, 2007. online

54.   C.E. Hinkle, A.B. McCoy, X. Huang, and J.M. Bowman : Comment on "Nature of the chemical bond in protonated methane", J. Phys. Chem. A. 111, 2033-2034, 2007. online

55.   J. Wu, X. Huang, S. Carter, and J.M. Bowman : Tests of MULTIMODE calculations of rovibrational energies of CH4, Chem. Phys. Lett. 426, 285-289, 2007. online

56.   X. Huang, L.M. Johnson, J.M. Bowman, and A.B. McCoy : Deuteration effects on the structure and Infrared spectrum of CH5+,  J. Am. Chem. Soc. 128, 3478-3479, 2006. online

57.   X. Huang, B.J. Braams, and J.M. Bowman : Ab initio potential energy and dipole moment surfaces of (H2O)2, J. Phys. Chem. A. 110, 445-451, 2006. online

58.   J.M. Bowman, X. Huang, L.B. Harding, and S. Carter : The determination of molecular properties from MULTIMODE with an application to the calculation of Franck-Condon factors for photoionization of CF3 to CF3+, Mol. Phys. 104, 33-45, 2006. online

59.    X. Huang, A.B. McCoy, J.M. Bowman, L.M. Johnson, C. Savage, F. Dong, and D.J. Nesbitt : Quantum deconstruction of the Infrared spectrum of CH5+, Science 311, 60-63, 2006. online

60.    A.B. McCoy, X. Huang, S. Carter, and J.M. Bowman : Quantum studies of the vibrations in H3O2- and D3O2-, J. Chem. Phys. 123, 064317, 2005. online

61.    N.I. Hammer, E.G. Diken, J.R. Roscioli, M.A. Johnson, E.M. Myshakin, K.D. Jordan, A.B. McCoy, X. Huang, J. M. Bowman, and S. Carter : 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, J. Chem. Phys. 122, 244301, 2005. online

62.   A.B. McCoy, X. Huang, S. Carter, M.Y. Landeweer, and J.M. Bowman : Full-dimensional vibrational calculations for H5O2+ using an ab initio potential energy surface, J. Chem. Phys. 122, 061101, 2005. online

63.   E.G. Diken, J.M. Headrick, J.R. Roscioli, J.C. Bopp, M.A. Johnson, A.B. McCoy, X. Huang, S. Carter, and J.M. Bowman : Argon predissociation spectroscopy of the OH-∙H2O and Cl-∙H2O complexes in the 1000-1900 cm-1 region: Intramolecular bending transitions and the search for the shared-proton fundamental in the hydroxide monohydrate, J. Phys. Chem. A 109, 571-575, 2005. online

64.    X. Huang, B.J. Braams, and J.M. Bowman : Ab initio potential energy and dipole moment surfaces for H5O2+J. Chem. Phys., 122, 044308, 2005. online

65.  A.B. McCoy, B.J. Braams, A. Brown, X. Huang, Z. Jin, and J.M. Bowman : Ab initio diffusion Monte Carlo calculations of the quantum behavior of CH5+ in full dimensionality, J. Chem. Phys. 108, 4991-4994, 2004. online

66.   X. Huang, B.J. Braams, S. Carter, and J.M. Bowman : Quantum calculations of vibrational energies of H3O2- on an ab initio potential, J. Am. Chem. Soc., 126, 5042–5043, 2004. online

67.   A.L. Kaledin, X. Huang, and J.M. Bowman : Comparison of classical, new corrected-classical, and semiclassical IR spectra of non-rotating H2O with quantum calculations, Chem. Phys. Lett. 384, 80-85, 2004. online

68.   J. Dai, Z. Bacic, X. Huang, S. Carter, and J.M. Bowman : A theoretical study of vibrational mode coupling in H5O2+, J. Chem. Phys. 119, 6571-6580, 2003. online

69.   X. Huang; H.M. Cho; S. Carter; L. Ojamäe; J.M. Bowman; S.J. Singer : Full dimensional calculations of vibrational energies of H5O2+, J. Phys. Chem. A, 107, 7142–7151, 2003. online

70.   J.M. Bowman, S. Carter, and X. Huang : MULTIMODE: a code to calculate rovibrational energies of polyatomic molecules, Int. Rev. Phys. Chem. 22, 533-549, 2003. online

71.   X. Huang, S. Carter, and J.M. Bowman : Ab initio potential energy surface and rovibrational energies of H3O+ and its isotopomers, J. Chem. Phys. 118, 5431-5441, 2003. online

72.   X. Huang, S. Carter, and J.M. Bowman : Ab initio potential energy surface and rovibrational energies of H3O+ and its isotopomers, J. Phys. Chem. B 106, 8182-8188, 2002. online

73.   J.M. Bowman, X. Huang, and S. Carter : Full dimensional calculations of vibrational energies of H3O+ and D3O+, Spectrochim. Acta Part A 58, 839-848, 2002. online

74.   J.M. Bowman, D. Wang, X. Huang, F. Huarte-Larranaga, and U. Manthe : The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4 -> H2+CH3 reaction, J. Chem. Phys. 114, 9683-9684, 2001. online