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Xinchuan Huang, Ph.D. - Publications

Affiliations: 
2004 Emory University, Atlanta, GA 
Area:
Physical Chemistry, Molecular Physics
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78 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Davis MC, Huang X, Fortenberry RC. Complete, Theoretical Rovibronic Spectral Characterization of the Carbon Monoxide, Water, and Formaldehyde Cations. Molecules (Basel, Switzerland). 28. PMID 36838769 DOI: 10.3390/molecules28041782  0.618
2022 Huang X, Schwenke DW, Freedman RS, Lee TJ. Ames-2021 CO Dipole Moment Surface and IR Line Lists: Toward 0.1% Uncertainty for CO IR Intensities. The Journal of Physical Chemistry. A. PMID 36007245 DOI: 10.1021/acs.jpca.2c01291  0.304
2021 Huang X, Schwenke DW, Lee TJ. What It Takes to Compute Highly Accurate Rovibrational Line Lists for Use in Astrochemistry. Accounts of Chemical Research. PMID 33621060 DOI: 10.1021/acs.accounts.0c00624  0.311
2019 Bera PP, Huang X, Lee TJ. A Highly Accurate Quartic Force Field and Rovibrational Spectroscopic Constants for the Azirinyl Cation (c-CNH) and Its Isomers. The Journal of Physical Chemistry. A. PMID 31860305 DOI: 10.1021/Acs.Jpca.9B10290  0.513
2019 Huang X, Schwenke DW, Lee TJ. Isotopologue consistency of semi-empirically computed infrared line lists and further improvement for rare isotopologues: CO2 and SO2 case studies Journal of Quantitative Spectroscopy and Radiative Transfer. 230: 222-246. DOI: 10.1016/J.Jqsrt.2019.03.002  0.344
2019 Huang X, Schwenke DW, Lee TJ. Quantitative validation of Ames IR intensity and new line lists for 32/33/34S16O2, 32S18O2 and 16O32S18O Journal of Quantitative Spectroscopy and Radiative Transfer. 225: 327-336. DOI: 10.1016/J.Jqsrt.2018.11.039  0.409
2018 Rangwala N, Colgan SWJ, Gal RL, Acharyya K, Huang X, Lee TJ, Herbst E, deWitt C, Richter M, Boogert A, McKelvey M. High Spectral Resolution SOFIA/EXES Observations of C2H2toward Orion IRc2 The Astrophysical Journal. 856: 9. DOI: 10.3847/1538-4357/Aaab66  0.335
2018 Morgan WJ, Huang X, Schaefer HF, Lee TJ. Astrophysical sulfur in diffuse and dark clouds: The fundamental vibrational frequencies and spectroscopic constants of hydrogen sulfide cation (H2S+) Monthly Notices of the Royal Astronomical Society. 480: 3483-3490. DOI: 10.1093/Mnras/Sty2134  0.38
2018 Maltseva E, Mackie CJ, Candian A, Petrignani A, Huang X, Lee TJ, Tielens AGGM, Oomens J, Buma WJ. High-resolution IR absorption spectroscopy of polycyclic aromatic hydrocarbons in the 3 μm region: role of hydrogenation and alkylation Astronomy & Astrophysics. 610: A65. DOI: 10.1051/0004-6361/201732102  0.405
2017 Mackie CJ, Candian A, Huang X, Maltseva E, Petrignani A, Oomens J, Buma WJ, Lee TJ, Tielens AGGM. The anharmonic quartic force field infrared spectra of hydrogenated and methylated PAHs. Physical Chemistry Chemical Physics : Pccp. PMID 29242883 DOI: 10.1039/C7Cp06546A  0.443
2017 Fortenberry RC, Lee TJ, Huang X. Towards completing the cyclopropenylidene cycle: rovibrational analysis of cyclic N3(+), CNN, HCNN(+), and CNC(). Physical Chemistry Chemical Physics : Pccp. PMID 28812071 DOI: 10.1039/C7Cp04257D  0.638
2017 Gamache RR, Roller C, Lopes E, Gordon IE, Rothman LS, Polyansky OL, Zobov NF, Kyuberis AA, Tennyson J, Yurchenko SN, Császár AG, Furtenbacher T, Huang X, Schwenke DW, Lee TJ, et al. Total internal partition sums for 166 isotopologues of 51 molecules important in planetary atmospheres: Application to HITRAN2016 and beyond Journal of Quantitative Spectroscopy and Radiative Transfer. 203: 70-87. DOI: 10.1016/J.Jqsrt.2017.03.045  0.339
2016 Mackie CJ, Candian A, Huang X, Maltseva E, Petrignani A, Oomens J, Mattioda AL, Buma WJ, Lee TJ, Tielens AG. The anharmonic quartic force field infrared spectra of five non-linear polycyclic aromatic hydrocarbons: Benz[a]anthracene, chrysene, phenanthrene, pyrene, and triphenylene. The Journal of Chemical Physics. 145: 084313. PMID 27586928 DOI: 10.1063/1.4961438  0.405
2016 Maltseva E, Petrignani A, Candian A, Mackie CJ, Huang X, Lee TJ, Tielens AGGM, Oomens J, Buma WJ. HIGH-RESOLUTION IR ABSORPTION SPECTROSCOPY OF POLYCYCLIC AROMATIC HYDROCARBONS IN THE 3μm REGION: ROLE OF PERIPHERY The Astrophysical Journal. 831: 58. DOI: 10.3847/0004-637X/831/1/58  0.406
2016 Underwood DS, Tennyson J, Yurchenko SN, Huang X, Schwenke DW, Lee TJ, Clausen S, Fateev A. ExoMol molecular line lists – XIV. The rotation–vibration spectrum of hot SO2 Monthly Notices of the Royal Astronomical Society. 459: 3890-3899. DOI: 10.1093/Mnras/Stw849  0.346
2016 Huang X, Schwenke DW, Lee TJ. Ames 32S16O18O line list for high-resolution experimental IR analysis Journal of Molecular Spectroscopy. 330: 101-111. DOI: 10.1016/J.Jms.2016.08.013  0.427
2015 Mackie CJ, Candian A, Huang X, Maltseva E, Petrignani A, Oomens J, Buma WJ, Lee TJ, Tielens AG. The anharmonic quartic force field infrared spectra of three polycyclic aromatic hydrocarbons: Naphthalene, anthracene, and tetracene. The Journal of Chemical Physics. 143: 224314. PMID 26671382 DOI: 10.1063/1.4936779  0.446
2015 Mackie CJ, Candian A, Huang X, Lee TJ, Tielens AG. Linear transformation of anharmonic molecular force constants between normal and Cartesian coordinates. The Journal of Chemical Physics. 142: 244107. PMID 26133410 DOI: 10.1063/1.4922891  0.305
2015 Maltseva E, Petrignani A, Candian A, Mackie CJ, Huang X, Lee TJ, Tielens AGGM, Oomens J, Buma WJ. HIGH-RESOLUTION IR ABSORPTION SPECTROSCOPY of POLYCYCLIC AROMATIC HYDROCARBONS: The REALM of ANHARMONICITY Astrophysical Journal. 814. DOI: 10.1088/0004-637X/814/1/23  0.435
2015 Huang X, Schwenke DW, Lee TJ. Empirical infrared line lists for five SO2 isotopologues: 32/33/34/36S16O2 and 32S18O2 Journal of Molecular Spectroscopy. 311: 19-24. DOI: 10.1016/J.Jms.2015.01.010  0.382
2014 Fortenberry RC, Huang X, Crawford TD, Lee TJ. Quartic force field rovibrational analysis of protonated acetylene, C2H3(+), and its isotopologues. The Journal of Physical Chemistry. A. 118: 7034-43. PMID 25076406 DOI: 10.1021/Jp506441G  0.665
2014 Huang X, Schwenke DW, Lee TJ. Highly accurate potential energy surface, dipole moment surface, rovibrational energy levels, and infrared line list for ³²S¹⁶O₂ up to 8000 cm⁻¹. The Journal of Chemical Physics. 140: 114311. PMID 24655184 DOI: 10.1063/1.4868327  0.423
2014 Fortenberry RC, Huang X, McCarthy MC, Crawford TD, Lee TJ. Fundamental vibrational frequencies and spectroscopic constants of cis- and trans-HOCS, HSCO, and isotopologues via quartic force fields. The Journal of Physical Chemistry. B. 118: 6498-510. PMID 24635494 DOI: 10.1021/Jp412362H  0.692
2014 Fortenberry RC, Huang X, Schwenke DW, Lee TJ. Limited rotational and rovibrational line lists computed with highly accurate quartic force fields and ab initio dipole surfaces. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 119: 76-83. PMID 23692860 DOI: 10.1016/J.Saa.2013.03.092  0.615
2014 Fortenberry RC, Huang X, Crawford TD, Lee TJ. Quantum chemical rovibrational data for the interstellar detection of c-C3H- Astrophysical Journal. 796. DOI: 10.1088/0004-637X/796/2/139  0.61
2014 Xu LH, Lees RM, Hougen JT, Bowman JM, Huang X, Carter S. Comparison of independently calculated ab initio normal-mode displacements for the three C-H stretching vibrations of methanol along the internal rotation path Journal of Molecular Spectroscopy. 299: 11-16. DOI: 10.1016/J.Jms.2014.02.007  0.569
2013 Wang X, Huang X, Bowman JM, Lee TJ. Anharmonic rovibrational calculations of singlet cyclic C4 using a new ab initio potential and a quartic force field. The Journal of Chemical Physics. 139: 224302. PMID 24329063 DOI: 10.1063/1.4837177  0.606
2013 Huang X, Fortenberry RC, Lee TJ. Protonated nitrous oxide, NNOH+: fundamental vibrational frequencies and spectroscopic constants from quartic force fields. The Journal of Chemical Physics. 139: 084313. PMID 24007003 DOI: 10.1063/1.4819069  0.686
2013 Huang X, Fortenberry RC, Wang Y, Francisco JS, Crawford TD, Bowman JM, Lee TJ. Dipole surface and infrared intensities for the cis- and trans-HOCO and DOCO radicals. The Journal of Physical Chemistry. A. 117: 6932-9. PMID 23199284 DOI: 10.1021/Jp3102546  0.725
2013 Fortenberry RC, Huang X, Crawford TD, Lee TJ. The 1 3A' HCN and 1 3A' HCO+ vibrational frequencies and spectroscopic constants from quartic force fields. The Journal of Physical Chemistry. A. 117: 9324-30. PMID 23121098 DOI: 10.1021/Jp309243S  0.654
2013 Huang X, Fortenberry RC, Lee TJ. Spectroscopic constants and vibrational frequencies for l-C 3H+ and isotopologues from highly accurate quartic force fields: The detection of l-C3H+ in the horsehead nebula PDR questioned Astrophysical Journal Letters. 768. DOI: 10.1088/2041-8205/768/2/L25  0.644
2013 Inostroza N, Fortenberry RC, Huang X, Lee TJ. Rovibrational spectroscopic constants and fundamental vibrational frequencies for isotopologues of cyclic and bent singlet HC2N isomers Astrophysical Journal. 778. DOI: 10.1088/0004-637X/778/2/160  0.639
2013 Fortenberry RC, Huang X, Crawford TD, Lee TJ. High-accuracy quartic force field calculations for the spectroscopic constants and vibrational frequencies of 11 A′ l-C 3H-: A possible link to lines observed in the horsehead nebula photodissociation region Astrophysical Journal. 772. DOI: 10.1088/0004-637X/772/1/39  0.565
2013 Fortenberry RC, Huang X, Yachmenev A, Thiel W, Lee TJ. On the use of quartic force fields in variational calculations Chemical Physics Letters. 574: 1-12. DOI: 10.1016/J.Cplett.2013.03.078  0.681
2012 Fortenberry RC, Huang X, Francisco JS, Crawford TD, Lee TJ. Fundamental vibrational frequencies and spectroscopic constants of HOCS+, HSCO+, and isotopologues via quartic force fields. The Journal of Physical Chemistry. A. 116: 9582-90. PMID 22950849 DOI: 10.1021/Jp3073206  0.685
2012 Fortenberry RC, Huang X, Francisco JS, Crawford TD, Lee TJ. Quartic force field predictions of the fundamental vibrational frequencies and spectroscopic constants of the cations HOCO+ and DOCO+. The Journal of Chemical Physics. 136: 234309. PMID 22779595 DOI: 10.1063/1.4729309  0.678
2012 Huang X, Schwenke DW, Tashkun SA, Lee TJ. An isotopic-independent highly accurate potential energy surface for CO2 isotopologues and an initial (12)C(16)O2 infrared line list. The Journal of Chemical Physics. 136: 124311. PMID 22462861 DOI: 10.1063/1.3697540  0.316
2012 Bytautas L, Bowman JM, Huang X, Varandas AJC. Accurate Potential Energy Surfaces and Beyond: Chemical Reactivity, Binding, Long-Range Interactions, and Spectroscopy Advances in Physical Chemistry. 2012: 1-4. DOI: 10.1155/2012/679869  0.49
2012 Sung K, Brown LR, Huang X, Schwenke DW, Lee TJ, Coy SL, Lehmann KK. Extended line positions, intensities, empirical lower state energies and quantum assignments of NH 3 from 6300 to 7000cm -1 Journal of Quantitative Spectroscopy and Radiative Transfer. 113: 1066-1083. DOI: 10.1016/J.Jqsrt.2012.02.037  0.418
2011 Inostroza N, Huang X, Lee TJ. Accurate ab initio quartic force fields of cyclic and bent HC2N isomers. The Journal of Chemical Physics. 135: 244310. PMID 22225159 DOI: 10.1063/1.3671389  0.469
2011 Fortenberry RC, Huang X, Francisco JS, Crawford TD, Lee TJ. Vibrational frequencies and spectroscopic constants from quartic force fields for cis-HOCO: the radical and the anion. The Journal of Chemical Physics. 135: 214303. PMID 22149788 DOI: 10.1063/1.3663615  0.677
2011 Fortenberry RC, Huang X, Francisco JS, Crawford TD, Lee TJ. The trans-HOCO radical: quartic force fields, vibrational frequencies, and spectroscopic constants. The Journal of Chemical Physics. 135: 134301. PMID 21992299 DOI: 10.1063/1.3643336  0.662
2011 Huang X, Taylor PR, Lee TJ. Highly accurate quartic force fields, vibrational frequencies, and spectroscopic constants for cyclic and linear C3H3(+). The Journal of Physical Chemistry. A. 115: 5005-16. PMID 21510653 DOI: 10.1021/Jp2019704  0.491
2011 Wang Y, Huang X, Shepler BC, Braams BJ, Bowman JM. Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer. The Journal of Chemical Physics. 134: 094509. PMID 21384987 DOI: 10.1063/1.3554905  0.532
2011 Huang X, Schwenke DW, Lee TJ. Rovibrational spectra of ammonia. II. Detailed analysis, comparison, and prediction of spectroscopic assignments for 14NH3, 15NH3, and 14ND3. The Journal of Chemical Physics. 134: 044321. PMID 21280739 DOI: 10.1063/1.3541352  0.461
2011 Huang X, Schwenke DW, Lee TJ. Rovibrational spectra of ammonia. I. Unprecedented accuracy of a potential energy surface used with nonadiabatic corrections. The Journal of Chemical Physics. 134: 044320. PMID 21280738 DOI: 10.1063/1.3541351  0.419
2010 Huang X, Valeev EF, Lee TJ. 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. The Journal of Chemical Physics. 133: 244108. PMID 21197977 DOI: 10.1063/1.3506341  0.408
2010 Wang Y, Bowman JM, Huang X. Communication: Prediction of the rate constant of bimolecular hydrogen exchange in the water dimer using an ab initio potential energy surface. The Journal of Chemical Physics. 133: 111103. PMID 20866118 DOI: 10.1063/1.3481579  0.58
2010 Bowman JM, Braams BJ, Carter S, Chen C, Czakó G, Fu B, Huang X, Kamarchik E, Sharma AR, Shepler BC, Wang Y, Xie Z. Ab-initio-based potential energy surfaces for complex molecules and molecular complexes Journal of Physical Chemistry Letters. 1: 1866-1874. DOI: 10.1021/Jz100626H  0.538
2009 Huang X, Schwenke DW, Lee TJ. An approach to include the effects of diffuse functions in potential energy surface calculations. The Journal of Physical Chemistry. A. 113: 11954-62. PMID 19702284 DOI: 10.1021/Jp9036364  0.435
2009 Lee TJ, Huang X, Dateo CE. The effect of approximating some molecular integrals in coupled-cluster calculations: fundamental frequencies and rovibrational spectroscopic constants for isotopologues of cyclopropenylidene Molecular Physics. 107: 1139-1152. DOI: 10.1080/00268970902769455  0.396
2009 Huang X, Lee TJ. Accurate ab initio quartic force fields for NH[sub 2]−] and CCH[sup −] and rovibrational spectroscopic constants for their isotopologs The Journal of Chemical Physics. 131: 104301. DOI: 10.1063/1.3212560  0.461
2008 Huang X, Schwenke DW, Lee TJ. An accurate global potential energy surface, dipole moment surface, and rovibrational frequencies for NH(3). The Journal of Chemical Physics. 129: 214304. PMID 19063558 DOI: 10.1063/1.3025885  0.46
2008 Huang X, Lee TJ. A procedure for computing accurate ab initio quartic force fields: Application to HO2+ and H2O. The Journal of Chemical Physics. 129: 044312. PMID 18681651 DOI: 10.1063/1.2957488  0.446
2008 Huang X, Braams BJ, Bowman JM, Kelly RE, Tennyson J, Groenenboom GC, van der Avoird A. New ab initio potential energy surface and the vibration-rotation-tunneling levels of (H2O)2 and (D2O)2. The Journal of Chemical Physics. 128: 034312. PMID 18205503 DOI: 10.1063/1.2822115  0.635
2008 Huang X, Habershon S, Bowman JM. Comparison of quantum, classical, and ring-polymer molecular dynamics infra-red spectra of Cl−(H2O) and H+(H2O)2 Chemical Physics Letters. 450: 253-257. DOI: 10.1016/J.Cplett.2007.11.048  0.531
2007 Bowman JM, Huang X, Handy NC, Carter S. Vibrational levels of methanol calculated by the reaction path version of MULTIMODE, using an ab initio, full-dimensional potential. The Journal of Physical Chemistry. A. 111: 7317-21. PMID 17439199 DOI: 10.1021/Jp070398M  0.598
2007 Hinkle CE, McCoy AB, Huang X, Bowman JM. Comment on "Nature of the chemical bond in protonated methane". The Journal of Physical Chemistry. A. 111: 2033-4. PMID 17311368 DOI: 10.1021/Jp067486B  0.44
2007 Huang X, Braams BJ, Bowman JM. Publisher’s Note: “Ab initio potential energy and dipole moment surfaces for H5O2+” [J. Chem. Phys. 122, 044308 (2005)] The Journal of Chemical Physics. 127: 099904. DOI: 10.1063/1.2773714  0.544
2006 Huang X, Johnson LM, Bowman JM, McCoy AB. Deuteration effects on the structure and infrared spectrum of CH5(+). Journal of the American Chemical Society. 128: 3478-9. PMID 16536495 DOI: 10.1021/Ja057514O  0.556
2006 Huang X, Braams BJ, Bowman JM. Ab initio potential energy and dipole moment surfaces of (H2O)2. The Journal of Physical Chemistry. A. 110: 445-51. PMID 16405316 DOI: 10.1021/Jp053583D  0.612
2006 Huang X, McCoy AB, Bowman JM, Johnson LM, Savage C, Dong F, Nesbitt DJ. Quantum deconstruction of the infrared spectrum of CH5+. Science (New York, N.Y.). 311: 60-3. PMID 16400143 DOI: 10.1126/Science.1121166  0.596
2006 Bowman JM, Huang X, Harding LB, Carter S. The determination of molecular properties from MULTIMODE with an application to the calculation of Franck–Condon factors for photoionization of CF3to Molecular Physics. 104: 33-45. DOI: 10.1080/00268970500373296  0.512
2006 Wu J, Huang X, Carter S, Bowman JM. Tests of MULTIMODE calculations of rovibrational energies of CH4 Chemical Physics Letters. 426: 285-289. DOI: 10.1016/J.Cplett.2006.06.024  0.602
2005 Diken EG, Headrick JM, Roscioli JR, Bopp JC, Johnson MA, McCoy AB, Huang X, Carter S, Bowman JM. 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. The Journal of Physical Chemistry. A. 109: 571-5. PMID 16833381 DOI: 10.1021/Jp045612A  0.581
2005 McCoy AB, Huang X, Carter S, Bowman JM. Quantum studies of the vibrations in H3O2- and D3O2-. The Journal of Chemical Physics. 123: 64317. PMID 16122318 DOI: 10.1063/1.2001654  0.605
2005 Hammer NI, Diken EG, Roscioli JR, Johnson MA, Myshakin EM, Jordan KD, McCoy AB, Huang X, Bowman JM, Carter S. 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. The Journal of Chemical Physics. 122: 244301. PMID 16035751 DOI: 10.1063/1.1927522  0.576
2005 McCoy AB, Huang X, Carter S, Landeweer MY, Bowman JM. Full-dimensional vibrational calculations for H5O2+ using an ab initio potential energy surface. The Journal of Chemical Physics. 122: 061101. PMID 15740358 DOI: 10.1063/1.1857472  0.606
2005 Huang X, Braams BJ, Bowman JM. Ab initio potential energy and dipole moment surfaces for H5O2 +. The Journal of Chemical Physics. 122: 44308. PMID 15740249 DOI: 10.1063/1.1834500  0.582
2004 Huang X, Braams BJ, Carter S, Bowman JM. Quantum calculations of vibrational energies of H3O2- on an ab initio potential. Journal of the American Chemical Society. 126: 5042-3. PMID 15099067 DOI: 10.1021/Ja049801I  0.606
2004 McCoy AB, Braams BJ, Brown A, Huang X, Jin Z, Bowman JM. Ab initio diffusion monte carlo calculations of the quantum behavior of CH 5 + in full dimensionality Journal of Physical Chemistry A. 108: 4991-4994. DOI: 10.1021/Jp0487096  0.651
2004 Kaledin AL, Huang X, Bowman JM. Comparison of classical, new corrected-classical, and semiclassical IR spectra of non-rotating H2O with quantum calculations Chemical Physics Letters. 384: 80-85. DOI: 10.1016/J.Cplett.2003.12.013  0.557
2003 Bowman JM, Carter S, Huang X. MULTIMODE: A code to calculate rovibrational energies of polyatomic molecules International Reviews in Physical Chemistry. 22: 533-549. DOI: 10.1080/0144235031000124163  0.478
2003 Dai J, Bačić Z, Huang X, Carter S, Bowman JM. A theoretical study of vibrational mode coupling in H5O2+ The Journal of Chemical Physics. 119: 6571-6580. DOI: 10.1063/1.1603220  0.595
2003 Huang X, Cho HM, Carter S, Ojamäe L, Bowman JM, Singer SJ. Full dimensional quantum calculations of vibrational energies of H5O2 + Journal of Physical Chemistry A. 107: 7142-7151. DOI: 10.1021/Jp035081A  0.585
2002 Bowman JM, Huang X, Carter S. Full dimensional calculations of vibrational energies of H3O+ and D3O+. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 58: 839-48. PMID 11991498 DOI: 10.1016/S1386-1425(01)00672-2  0.618
2002 Huang X, Carter S, Bowman JM. Ab Initio Potential Energy Surface and Vibrational Energies of H3O+and Its Isotopomers† The Journal of Physical Chemistry B. 106: 8182-8188. DOI: 10.1021/Jp020619I  0.629
2001 Bowman JM, Wang D, Huang X, Huarte-Larrañaga F, Manthe U. The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4→H2+CH3 reaction The Journal of Chemical Physics. 114: 9683-9684. DOI: 10.1063/1.1370944  0.542
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