Xinchuan Huang

发表

MULTIMODE: A code to calculate rovibrational energies of polyatomic molecules

S. Carter, J. Bowman, Xinchuan Huang, 2003 .

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

Joel M. Bowman, Bastiaan J. Braams, Xinchuan Huang, 2011, The Journal of chemical physics.

Isotopologue consistency of semi-empirically computed infrared line lists and further improvement for rare isotopologues: CO2 and SO2 case studies

Timothy J. Lee, D. Schwenke, Xinchuan Huang, 2019, Journal of Quantitative Spectroscopy and Radiative Transfer.

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

L. Brown, Timothy J. Lee, D. Schwenke, 2012 .

Ab-Initio-Based Potential Energy Surfaces for Complex Molecules and Molecular Complexes

B. Braams, S. Carter, J. Bowman, 2010 .

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

Sergei N. Yurchenko, Jonathan Tennyson, Laurence S. Rothman, 2017 .

ExoMol molecular line lists - XVII. The rotation-vibration spectrum of hot SO3

J. Tennyson, Timothy J. Lee, D. Schwenke, 2016, 1603.04065.

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

S. Carter, J. Bowman, Xinchuan Huang, 2003 .

Ab initio potential energy and dipole moment surfaces for H5O+2

Joel M. Bowman, Bastiaan J. Braams, Xinchuan Huang, 2005 .

Ames 32S16O18O line list for high-resolution experimental IR analysis

Timothy J. Lee, D. Schwenke, Xinchuan Huang, 2016 .

Data for: Ames-2016 Line Lists for 13 Isotopologues of CO2: Updates, Consistency, and Remaining Issues

R. Freedman, Timothy J. Lee, D. Schwenke, 2017 .

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

A. Varandas, J. Bowman, L. Bytautas, 2012 .

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

S. Tashkun, Timothy J. Lee, D. Schwenke, 2012, The Journal of chemical physics.

ExoMol molecular line lists - XVII. The rotation-vibration spectrum of hot SO3

J. Tennyson, Timothy J. Lee, D. Schwenke, 2016, 1603.04065.

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

S. Tashkun, R. Freedman, Timothy J. Lee, 2013 .

HIGH-RESOLUTION IR ABSORPTION SPECTROSCOPY OF POLYCYCLIC AROMATIC HYDROCARBONS IN THE 3 μm REGION: ROLE OF PERIPHERY

C. Mackie, A. Tielens, Timothy J. Lee, 2016, 1609.09325.

ROVIBRATIONAL SPECTROSCOPIC CONSTANTS AND FUNDAMENTAL VIBRATIONAL FREQUENCIES FOR ISOTOPOLOGUES OF CYCLIC AND BENT SINGLET HC2N ISOMERS

Timothy J. Lee, Xinchuan Huang, R. Fortenberry, 2013 .

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

T. Crawford, Timothy J. Lee, J. Bowman, 2013, The journal of physical chemistry. A.

Accurate ab initio quartic force fields for NH2− and CCH− and rovibrational spectroscopic constants for their isotopologs

Timothy J. Lee, Xinchuan Huang, 2009 .

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

Timothy J. Lee, D. Schwenke, Xinchuan Huang, 2015 .

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

Timothy J. Lee, D. Schwenke, Xinchuan Huang, 2011, The Journal of chemical physics.

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

C. Mackie, A. Tielens, Timothy J. Lee, 2016, The Journal of chemical physics.

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

C. Mackie, A. Tielens, Timothy J. Lee, 2015, The Journal of chemical physics.

The determination of molecular properties from MULTIMODE with an application to the calculation of Franck–Condon factors for photoionization of CF3 to

S. Carter, J. Bowman, Xinchuan Huang, 2006 .

Ames-2021 CO2 Dipole Moment Surface and IR Line Lists: Toward 0.1% Uncertainty for CO2 IR Intensities.

R. Freedman, Timothy J. Lee, D. Schwenke, 2022, The journal of physical chemistry. A.

On the Use of Quartic Force Fields in Variational Calculations

Timothy J. Lee, W. Thiel, A. Yachmenev, 2013 .

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

S. Carter, J. Bowman, Xinchuan Huang, 2002, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

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

C. Mackie, A. Tielens, Timothy J. Lee, 2018, Physical chemistry chemical physics : PCCP.

HIGH-RESOLUTION IR ABSORPTION SPECTROSCOPY OF POLYCYCLIC AROMATIC HYDROCARBONS: THE REALM OF ANHARMONICITY

C. Mackie, A. Tielens, Timothy J. Lee, 2015, 1510.04948.

The Need for Laboratory Measurements and Ab Initio Studies to Aid Understanding of Exoplanetary Atmospheres

J. Gizis, I. Gordon, B. Drouin, 2019, 1905.07064.

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

Christopher E. Dateo, Timothy J. Lee, Xinchuan Huang, 2009 .

Comment on "Nature of the chemical bond in protonated methane".

J. Bowman, A. McCoy, Xinchuan Huang, 2007, The journal of physical chemistry. A.

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

J. Bowman, A. McCoy, Xinchuan Huang, 2006, Journal of the American Chemical Society.

Ab initio diffusion Monte Carlo calculations of the quantum behavior of CH5+ in full dimensionality

B. Braams, J. Bowman, A. McCoy, 2004 .

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

B. Braams, J. Bowman, Xinchuan Huang, 2006, The journal of physical chemistry. A.

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

Joel M Bowman, Xinchuan Huang, B. Braams, 2005, The Journal of chemical physics.

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.

Mark A. Johnson, S. Carter, J. Bowman, 2005, The journal of physical chemistry. A.

PPD: A Scalable and Efficient Parallel Primal-Dual Coordinate Descent Algorithm

Hejun Wu, Zhongheng Yang, Qiong Luo, 2022, IEEE Transactions on Knowledge and Data Engineering.

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.

Joel M Bowman, Mark A. Johnson, Kenneth D Jordan, 2005, The Journal of chemical physics.

Quantum Deconstruction of the Infrared Spectrum of CH5+

D. Nesbitt, J. Bowman, A. McCoy, 2006, Science.

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

T. Crawford, Timothy J. Lee, Xinchuan Huang, 2013, The journal of physical chemistry. A.

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

T. Crawford, Timothy J. Lee, J. S. Francisco, 2012, The Journal of chemical physics.

Complete, Theoretical Rovibronic Spectral Characterization of the Carbon Monoxide, Water, and Formaldehyde Cations

Megan C. Davis, Xinchuan Huang, R. Fortenberry, 2023, Molecules.

QUANTUM CHEMICAL ROVIBRATIONAL DATA FOR THE INTERSTELLAR DETECTION OF c-C3H−

T. Crawford, Timothy J. Lee, Xinchuan Huang, 2014 .

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

Timothy J. Lee, Xinchuan Huang, R. Fortenberry, 2017, Physical chemistry chemical physics : PCCP.

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

T. Crawford, Timothy J. Lee, J. S. Francisco, 2012, The journal of physical chemistry. A.

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.

Edward F. Valeev, Timothy J. Lee, Xinchuan Huang, 2010, The Journal of chemical physics.

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

Timothy J. Lee, J. Bowman, Xiaohong Wang, 2013, The Journal of chemical physics.

A Highly Accurate Quartic Force Field and Rovibrational Spectroscopic Constants for the Azirinyl Cation (c-C2NH2+) and Its Isomers.

Timothy J. Lee, Xinchuan Huang, P. Bera, 2019, The journal of physical chemistry. A.

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

Timothy J. Lee, Xinchuan Huang, N. Inostroza, 2011, The Journal of chemical physics.

Fundamental vibrational frequencies and spectroscopic constants of cis- and trans-HOCS, HSCO, and isotopologues via quartic force fields.

T. Crawford, Timothy J. Lee, Xinchuan Huang, 2014, The journal of physical chemistry. B.

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

Timothy J. Lee, Xinchuan Huang, R. Fortenberry, 2013, The Journal of chemical physics.

SPECTROSCOPIC CONSTANTS FOR 13C AND DEUTERIUM ISOTOPOLOGUES OF CYCLIC AND LINEAR C3H3+

Timothy J. Lee, Xinchuan Huang, 2011 .

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

T. Crawford, Timothy J. Lee, Xinchuan Huang, 2014, The journal of physical chemistry. A.

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

P. Taylor, Timothy J. Lee, Xinchuan Huang, 2011, The journal of physical chemistry. A.

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

Timothy J. Lee, Xinchuan Huang, 2008, The Journal of chemical physics.

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

T. Crawford, Timothy J. Lee, J. S. Francisco, 2011, The Journal of chemical physics.

Astrophysical sulfur in diffuse and dark clouds: The fundamental vibrational frequencies and spectroscopic constants of hydrogen sulfide cation (H2S+)

H. Schaefer, Timothy J. Lee, Xinchuan Huang, 2018, Monthly Notices of the Royal Astronomical Society.

Reliable infrared line lists for 13 CO2 isotopologues up to E′=18,000 cm−1 and 1500 K, with line shape parameters

R. Freedman, Timothy J. Lee, D. Schwenke, 2014 .

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

Timothy J. Lee, D. Schwenke, Xinchuan Huang, 2014, The Journal of chemical physics.

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

Timothy J. Lee, D. Schwenke, Xinchuan Huang, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

HIGH-ACCURACY QUARTIC FORCE FIELD CALCULATIONS FOR THE SPECTROSCOPIC CONSTANTS AND VIBRATIONAL FREQUENCIES OF 11A′ l-C3H−: A POSSIBLE LINK TO LINES OBSERVED IN THE HORSEHEAD NEBULA PHOTODISSOCIATION REGION

T. Crawford, Timothy J. Lee, Xinchuan Huang, 2013, 1306.3963.

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

T. Crawford, Timothy J. Lee, J. S. Francisco, 2011, The Journal of chemical physics.

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

Timothy J. Lee, D. Schwenke, Xinchuan Huang, 2011, The Journal of chemical physics.

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

Timothy J. Lee, D. Schwenke, Xinchuan Huang, 2008, The Journal of chemical physics.

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

N. Handy, S. Carter, J. Bowman, 2007, The journal of physical chemistry. A.

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

Li-Hong Xu, R. Lees, J. Hougen, 2014 .

A theoretical study of vibrational mode coupling in H5O2

Joel M. Bowman, Xinchuan Huang, S. Carter, 2003 .

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

Joel M Bowman, Xinchuan Huang, Anne B McCoy, 2005, The Journal of chemical physics.

Quantum studies of the vibrations in H3O2- and D3O2-.

Joel M Bowman, Xinchuan Huang, Anne B McCoy, 2005, The Journal of chemical physics.

Full Dimensional Quantum Calculations of Vibrational Energies of H5O2

S. J. Singer, S. Carter, J. Bowman, 2003 .

Comparison of quantum, classical, and ring-polymer molecular dynamics infra-red spectra of Cl-(H2O) and H+(H2O)(2)

J. Bowman, S. Habershon, Xinchuan Huang, 2008 .

AI-3000K Infrared Line List for Hot CO2

S. Tashkun, R. Freedman, Timothy J. Lee, 2023, Journal of Molecular Spectroscopy.

Tests of MULTIMODE calculations of rovibrational energies of CH4

Joel M. Bowman, Xinchuan Huang, S. Carter, 2006 .

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

Joel M. Bowman, Uwe Manthe, Xinchuan Huang, 2001 .

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

C. Mackie, A. Tielens, Timothy J. Lee, 2015, The Journal of chemical physics.

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

Timothy J. Lee, D. Schwenke, Xinchuan Huang, 2009, The journal of physical chemistry. A.

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

Timothy J. Lee, E. Herbst, C. DeWitt, 2020, 2008.12787.

Exploring the limits of the Data-Model-Theory synergy: “Hot” MW transitions for rovibrational IR studies

Timothy J. Lee, D. Schwenke, Xinchuan Huang, 2020 .

Quantitative validation of Ames IR intensity and new line lists for 32/33/34S16O2, 32S18O2 and 16O32S18O

Timothy J. Lee, D. Schwenke, Xinchuan Huang, 2019, Journal of Quantitative Spectroscopy and Radiative Transfer.

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

Timothy J. Lee, Xinchuan Huang, R. Fortenberry, 2013, 1305.1658.

What It Takes to Compute Highly Accurate Rovibrational Line Lists for Use in Astrochemistry.

Timothy J. Lee, D. Schwenke, Xinchuan Huang, 2021, Accounts of Chemical Research.

AMES-1 296K IR LINE LISTS FOR N2O ISOTOPOLOGUES

D. Schwenke, Xinchuan Huang, Timothy Lee, 2022, Proceedings of the 2022 International Symposium on Molecular Spectroscopy.

Comparison of classical, new corrected-classical, and semiclassical IR spectra of non-rotating H2O with quantum calculations

J. Bowman, A. Kaledin, Xinchuan Huang, 2004 .

The Mid-infrared Molecular Inventory toward Orion IRc2

Timothy J. Lee, E. Herbst, C. DeWitt, 2022, Astrophysical Journal.

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

Eric Herbst, Naseem Rangwala, Sean W. J. Colgan, 2017, 1709.04084.

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

Timothy J. Lee, J. Bowman, Xiaohong Wang, 2013, The Journal of chemical physics.

ExoMol molecular line lists - XVII. The rotation-vibration spectrum of hot SO3

J. Tennyson, Timothy J. Lee, D. Schwenke, 2016, 1603.04065.

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

Timothy J. Lee, Xinchuan Huang, N. Inostroza, 2011, The Journal of chemical physics.

HIGH-RESOLUTION IR ABSORPTION SPECTROSCOPY OF POLYCYCLIC AROMATIC HYDROCARBONS: THE REALM OF ANHARMONICITY

C. Mackie, A. Tielens, Timothy J. Lee, 2015, 1510.04948.

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

C. Mackie, A. Tielens, J. Oomens, 2018, 1802.01497.

HIGH-RESOLUTION IR ABSORPTION SPECTROSCOPY OF POLYCYCLIC AROMATIC HYDROCARBONS IN THE 3 μm REGION: ROLE OF PERIPHERY

C. Mackie, A. Tielens, Timothy J. Lee, 2016, 1609.09325.

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

J. Bowman, Yimin Wang, Xinchuan Huang, 2010, The Journal of chemical physics.

New ab initio potential energy surface and the vibration-rotation-tunneling levels of (H2O)2 and (D2O)2.

B. Braams, J. Tennyson, G. Groenenboom, 2008, The Journal of chemical physics.