{"id":7,"date":"2013-09-10T12:21:41","date_gmt":"2013-09-10T12:21:41","guid":{"rendered":"https:\/\/sites.krieger.jhu.edu\/template-research\/?page_id=7"},"modified":"2025-12-11T18:23:01","modified_gmt":"2025-12-11T18:23:01","slug":"publications","status":"publish","type":"page","link":"https:\/\/sites.krieger.jhu.edu\/cheng\/publications\/","title":{"rendered":"Publications"},"content":{"rendered":"\n

Under review<\/h2>\n\n\n\n

106. Chandler J Conn, Phelan Yu, Madison I Howard, Yuxi Yang, Chaoqun Zhang, Arian Jadbabaie, Aikaterini Gorou, Alyssa N Gaiser, Timothy C Steimle, Lan Cheng<\/u>, Nicholas R Hutzler* \u201cProduction and spectroscopy of cold radioactive molecules\u201d, under review<\/em> (2025).<\/p>\n\n\n\n

105. Kia Boon Ng*, Stephan Foster, Lan Cheng<\/u>, Petr Navratil, and Stephan Malbrunot-Ettenauer \u201cNuclear Schiff Moment of Fluorine Isotope 19<\/sup>F\u201d, under review<\/em> (2025).<\/p>\n\n\n\n

104. Chaoqun Zhang*, Tianxiang Chen, and Lan Cheng<\/u> \u201cAnalytic Evaluation of First-Order Properties for Cholesky-Decomposition-Based Relativistic Coupled-Cluster Methods\u201d, under review<\/em> (2025).<\/p>\n\n\n\n

103. Yuqi Song, Chana Honick, Grant Hall, Xubo Wang, Sayak Panda, Rachel Dziatko, Luke O’Connor, Lan Cheng<\/u>, John Tovar, Arthr Bragg* \u201cSequence-dependent generation of pancake \u03c0-dimer anions with peptide-flanked perylene diimides\u201d, under review<\/em> (2025).<\/p>\n\n\n\n

102. Kia Boon Ng*, Sun Yool Park, Anzhou Wang, Addison, Hartman, Patricia Hector Hernandez, Rohan Kompella, Lan Cheng<\/u>, Stephan Malbrunot-Ettenauer, Jun Ye, and Eric A. Cornell \u201cHigh-Efficiency Quantum-State Detection of ThF+<\/sup> with Resonance-Enhanced Multiphoton Asymmetric Dissociation\u201d, under review<\/em> (2025).<\/p>\n\n\n\n

101. Kameron Mehling, Justin J. Buran, Logan E. Hillberry, Mengjie Chen, Parul Aggarwal, Lan Cheng<\/u>, Jun Ye, and Simon Scheidegger* \u201cNarrowline Laser Cooling and Spectroscopy of Molecules via Stark States\u201d, under review<\/em> (2025).<\/p>\n\n\n\n

2025<\/h2>\n\n\n\n

100. Xubo Wang, Chaoqun Zhang, and Lan Cheng<\/u>* \u201cRelativistic Two-Electron Contributions within Exact Two-Component Theory\u201d, Chem. Phys. Rev. accepted<\/em> (2025).<\/p>\n\n\n\n

99. Xing Fan* and Lan Cheng<\/u> \u201cEffect of Nuclear Electric Quadrupole Moment on Parity Doublets in Molecules\u201d, Phys. Rev. A <\/em>112<\/strong>, 022823 (2025).<\/p>\n\n\n\n

98. Jacek Klos, Eite Tiesinga, Lan Cheng<\/u>, and Svetlana Kotochigova* \u201cAnisotropic Chemical Bonding of Lanthanide-OH Molecules\u201d, Scientific Report, <\/em>15<\/strong>, 21480 (2025).<\/p>\n\n\n\n

97. Kai Li*, Christian Ott, Marcus Agaker, Phay J. Ho, Alexander Magunia, Marc Rebholz, Marc Simon, Tommaso Mazza, Alberto De Fanis, Thomas M. Baumann, Sergey Usenko, Yevheniy Ovcharenko, K. Chordiya, Lan Cheng<\/u>, Jan-Erik Rubensson, Michael Meyer, Thomas Pfeifer, Mette B. Gaarde, and Linda Young* \u201cSuper-resolution Stimulated X-ray Raman Spectroscopy\u201d, Nature, <\/em>643<\/strong>, 662-228 (2025).<\/p>\n\n\n\n

96. Xubo Wang, Gilles Doumy, Anne Marie March, Christopher Otolski, Richard E. Wilson, Donald A. Walko, and Lan Cheng<\/u>, Stephen H. Southworth* \u201cX-ray Spectroscopy Across the L3<\/sub> Edges of Uranium Compounds\u201d, J. Phys. B <\/em>58<\/strong>, 045602 (2025).<\/p>\n\n\n\n

95. Arianna Rodriguez, Jiande Han, Jiarui Yan, Michael C. Heaven*, and Lan Cheng<\/u> \u201cElectronic Spectroscopy and Excited State Mixing of OThF\u201d, J. Chem. Phys.<\/em>162<\/strong>, 024305 (2025).<\/p>\n\n\n\n

2024\u00a0<\/span><\/h2>\n\n\n\n

94. Burak A. Tufekci, Tatsuya Chiba, Jinheng Xu, Lan Cheng*, and Kit H. Bowen* \u201cActivation of H2<\/sub>O by ThO2<\/sub>–<\/sup>: Experimental and Computational Studies\u201d, J. Phys. Chem. A.<\/i> 129<\/b>, 76-81 (2024). <\/span><\/p>\n\n\n\n

93. Burak A. Tufekci, K. Foreman, J. G. F. Romeu, D. A. Dixon*, K. A. Peterson*, Lan Cheng*, and Kit H. Bowen* \u201cAnion Photoelectron Spectroscopy and ab-initio<\/i> Studies of the UF–<\/sup> Anion\u201d, J. Phys. Chem. Lett. <\/i>15<\/b>, 11932-11938 (2024). <\/span><\/p>\n\n\n\n

92. K. Cooper Stuntz, Kendall L. Rice, Lan Cheng, and Benjamin L. Augenbraun* \u201cOptical Cycling and Sensitivity to the Electron\u2019s Electric Dipole Moment in Gold-Containing Molecules, AuX (X=C, Si, Ge, Sn, and Pb)\u201d, Phys. Rev.<\/i> A<\/i> 110<\/b>, 042807 (2024). <\/span><\/p>\n\n\n\n

91. Alexander Frenett*, Zack Lasner, Lan Cheng, and John M. Doyle, \u201cVibrational Branching Ratios for Laser-Cooling of Nonlinear Strontium-Containing Molecules\u201d, Phys. Rev. A <\/i>110<\/b>, 022811 (2024). <\/span><\/p>\n\n\n\n

90. Zhe Lin, Junzi Liu, Chaoqun Zhang, Xuechen Zheng, and Lan Cheng*, \u201cElucidating Anomalous Intensity Ratios in Chlorine L-Edge X-Ray Absorption Spectroscopy: Multiplet Effects and Core-Rydberg Transitions\u201d, J. Phys. Chem. A.<\/i> 128<\/b>, 8373-8383 (2024). <\/span><\/p>\n\n\n\n

89. Chaoqun Zhang*, Kirk A. Peterson, Kenneth G. Dyall, and Lan Cheng, \u201cA New Computational Framework for Spinor-Based Relativistic Exact Two-Component Calculations Using Contracted Basis Functions\u201d, J. Chem. Phys.<\/i> 161<\/b>, 054105 (2024). <\/span><\/p>\n\n\n\n

88. Tianxiang Chen, Chaoqun Zhang, Lan Cheng*, Kia Boon Ng*, Stephan Malbrunot-Ettenauer, Victor V. Flambaum, Zack Lasner*, John M. Doyle, Phelan Yu, Chandler J. Conn, Chi Zhang, Nicholas R. Hutzler*, Andrew M. Jayich, Benjamin Augenbraun, and David DeMille, \u201cRelativistic Exact Two-Component Coupled-Cluster Study of Molecular Sensitivity Factors for Nuclear Schiff Moments\u201d, J. Phys. Chem. A.<\/i> 128<\/b>, 6540-6554 (2024). <\/span><\/p>\n\n\n\n

87. A. E. A. Fouda, V. Lindblom, S. H. Southworth, G. Doumy, L. Cheng, P. J. Ho, L. Young, S. L. Sorensen* \u201cThe Influence of Selective C 1s Excitation on Auger-Meitner Decay in the ESCA Molecule\u201d, J. Phys. Chem. Lett. <\/i>15<\/b>, <\/i>4286-4293 (2024). <\/span><\/p>\n\n\n\n

86. C. Zhang*, P. Lipparani, S. Stopkowicz, J. Gauss, L. Cheng, \u201cA Cholesky Decomposition-based Implementation of Spinor-based Relativistic Coupled-Cluster Methods for Medium-Sized Molecules\u201d, J. Chem. Theory & Comput. <\/i>20<\/b>, <\/i>787-798 (2024). <\/span><\/p>\n\n\n\n

2023\u00a0<\/span><\/h2>\n\n\n\n

85. C. Zhang, X. Zheng, J. Liu, A. Asthana, L. Cheng*, \u201cAnalytic Gradients for Spinor-Based Relativistic Equation-of-Motion Coupled-Cluster Singles and Doubles Method\u201d, J. Chem. Phys. <\/i>159<\/b>, <\/i>244113 (2023). <\/span><\/p>\n\n\n\n

84. C. Zhang, P. Yu, C. J. Chandler, N. R. Hutzler*, L. Cheng*, \u201cRelativistic Coupled-Cluster Calculations of RaOH Pertinent to Spectroscopic Detection and Laser Cooling\u201d, Phys. Chem. Chem. Phys. <\/i>25<\/b>, <\/i>32613-32621 (2023). <\/span><\/p>\n\n\n\n

83. Z. Lin, C. Zhang, L. Cheng*, \u201cComparison of State-Interaction and Spinor-Representation Calculations of Spin-Orbit Coupling Within Exact Two-Component Coupled-Cluster Theories\u201d, Mol. Phys. <\/i>e2256423 (2023). <\/span><\/p>\n\n\n\n

82. Q. Sun, C. Dickerson, J. Dai, I. Pope, L. Cheng, D. Neuhauser, A. Alexandrova, D. Mitra*, T. Zelevinsky, \u201cProbing the Limits of Optical Cycling in a Predissociative Diatomic Molecule\u201d, Phys. Rev. Res. <\/i>5<\/b>, 043070 (2023). <\/span><\/p>\n\n\n\n

81. C. Zhang*, N. R. Hutzler, L. Cheng, \u201cIntensity-Borrowing Mechanisms Pertinent to Laser Cooling of Linear Polyatomic Molecules\u201d, J. Chem. Theory & Comput. <\/i>19<\/b>, 4136-4148 (2023). <\/span><\/p>\n\n\n\n

80. N. B. Vilas*, C. Hallas, L. Anderegg, P. Robichaud, C. Zhang, S. Dawley, L. Cheng, J. M. Doyle, \u201cBlackbody Thermalization and Vibrational Lifetimes of Trapped Polyatomic Molecules\u201d, Phys. Rev. A <\/i>107<\/b>, 062802 (2023). <\/span><\/p>\n\n\n\n

79. L. Cheng* \u201cRelativistic Effects from Coupled-Cluster Theory\u201d, in Comprehensive Computational Chemistry<\/i>, Edited by Kenneth Ruud, et al<\/i>, Elsevier <\/i>(2023).<\/p>\n\n\n\n

78. P. Ho*, D. Ray, C. Lehmann, A. Fouda, R. Dunford, E. Kanter, G. Doumy, L. Young, D. Walko, X. Zheng, L. Cheng, S. Southworth \u201cX-ray Induced Electron and Ion Fragmentation Dynamics in IBr\u201d J. Chem. Phys. <\/i>158<\/b>, 134304 <\/i>(2023).<\/p>\n\n\n\n

77. C. Hallas*, N. B. Vilas, L. Anderegg, P. Robichaud, A. Winnicki, C. Zhang, L. Cheng, J. M. Doyle \u201cOptical Trapping of a Polyatomic Molecule in an \u2113<\/i>-Type Parity Doublet State\u201d Phys. Rev. Lett. <\/i>130<\/b>, 153202 <\/i>(2023).<\/p>\n\n\n\n

2022\u00a0<\/span><\/h2>\n\n\n\n

76. C. Zhang, L. Cheng* \u201cA Route to Chemical Accuracy for Computational Uranium Thermochemistry\u201d J. Chem. Theory Comput. <\/i>18<\/b>, 6732-6741 <\/i>(2022).<\/p>\n\n\n\n

75. J. Schnabel, L. Cheng, A. K\u00f6hn* \u201cTowards High-Accuracy Rb2<\/sub>+<\/sup> Interaction Potentials Based on Coupled Cluster Calculations\u201d Phys. Rev. A<\/i> 106<\/b>, 032804 (2022).<\/p>\n\n\n\n

74. L. Cheng* \u201cRelativistic Exact Two-Component Coupled-Cluster Calculations of Electronic g-factors for Heavy-Atom-Containing Molecules Pertinent to Search of New Physics\u201d Mol. Phys. <\/i>e2113567 (2022).<\/p>\n\n\n\n

73. Z. Lasner*, A. Lunstad, C. Zhang, L. Cheng, J. M. Doyle \u201cVibronic Branching Ratios for Nearly-Closed Rapid Photon Cycling of SrOH\u201d Phys. Rev. A.<\/i> 106<\/b>, L020801 (2022).<\/p>\n\n\n\n

72. M. C. Babin, M. Dewitt, J. Lau, M. L. Weichman, J. B. Kim, L. Cheng*, D. M. Neumark* \u201cPhotoelectron spectrum of cryogenically cooled NiO2<\/sub>\u00af via slow photoelectron velocity-map imaging\u201d Phys. Chem. Chem. Phys. <\/i>24<\/b>, <\/i>17496-17503 <\/i>(2022).<\/p>\n\n\n\n

71. C. Zhang, L. Cheng* \u201cAn Atomic Mean-Field Approach Within Exact Two-Component Theory Based on the Dirac-Coulomb-Breit Hamiltonian\u201d J. Phys. Chem. A. <\/i>126<\/b>, <\/i>4537-4553 (2022).<\/p>\n\n\n\n

70. X. Zheng, C. Zhang, Z. Jin, S. H. Southworth, L. Cheng* \u201cBenchmark Relativistic Delta-Coupled-Cluster Calculations of K-Edge Core-Ionization Energies for Third-Row Elements\u201d Phys. Chem. Chem. Phys. <\/i>24<\/b>, 13587-13596 (2022).<\/p>\n\n\n\n

69. X. Zheng, C. Zhang, J. Liu, L. Cheng* \u201cGeometry Optimizations with Spinor-Based Relativistic Coupled-Cluster Theory\u201d J. Chem. Phys. <\/i>156<\/b>, <\/i>151101 (2022) [Communication].<\/p>\n\n\n\n

68. C. Zhang, C. Zhang, L. Cheng, T. C. Steimle, M. R. Tarbutt* \u201cInner-Shell Excitation in the YbF Molecule and its Impact on Laser Cooling\u201d J. Mol. Spectrosc. <\/i>386<\/b>, <\/i>111625 (2022). <\/span><\/p>\n\n\n\n

67. J. Liu, D. Matthews, L. Cheng* \u201cQuadratic Unitary Coupled-Cluster Singles and Doubles Scheme: Efficient Implementation, Benchmark Calculations, and Formulation of an Extended Version.\u201d J. Chem. Theory Comput. <\/i>18<\/b>, <\/i>2281-2291 (2022). <\/span><\/p>\n\n\n\n

66.       <\/span>K. B. Ng, Y. Zhou, L. Cheng, N. Schlossberger, S. Y. Park, T. S. Roussy, Y. Shagam, A. J. Vigil, E. A. Cornell*, J. Ye* \u201cSpectroscopy on the eEDM-sensitive states on ThF+<\/sup>.\u201d Phys. Rev. A <\/i>105<\/b>, 022823 (2022) [Editors\u2019 suggestion].<\/p>\n\n\n\n

2021\u00a0<\/span><\/h2>\n\n\n\n

65. R. P. Brady, C. Zhang, J. R. DeFrancisco, B. J. Barrett, L. Cheng, A. E. Bragg* \u201cMultiphoton Control of 6 <\/b>Photocyclization via State-Dependent Reactant-Product Correlations.\u201d J. Phys. Chem. Lett. <\/i>12<\/b>, 9493-9500 (2021). <\/span><\/p>\n\n\n\n

64. M. C. Babin, M. Dewitt, J. A. Devine, D. C. McDonald II, S. G. Ard, N. S. Shuman, A. A. Viggiano, L. Cheng, D. M. Neumark* \u201cElectronic Structure of NdO via slow photoelectron velocity-map imaging spectroscopy of NdO–<\/sup>.\u201d J. Chem. Phys. <\/i>155<\/b>, 114305 (2021).<\/p>\n\n\n\n

63. J. Liu and L. Cheng* \u201cUnitary Coupled-Cluster Based Self-Consistent Polarization Propagator Theory: A Quadratic Unitary Coupled-Cluster Singles and Doubles Scheme.\u201d J. Chem. Phys. <\/i>155<\/b>, 174102 (2021). <\/span><\/p>\n\n\n\n

62. J. Schnabel, L. Cheng, and A. K\u00f6hn* \u201cLimitations of coupled cluster approximations for highly accurate investigations of Rb2<\/sub>+<\/sup>.\u201d J. Chem. Phys.<\/i> 155<\/b>, 124101 (2021).<\/p>\n\n\n\n

61. C. Zhang, B. L. Augenbraun*, Z. D. Lasner, N. B. Vilas, J. M. Doyle, and L. Cheng* \u201cAccurate prediction and measurement of vibronic branching ratios for laser cooling polyatomic molecules.\u201d J. Chem. Phys. <\/i>155<\/b>, 091101 <\/i>(2021) [Communication].<\/p>\n\n\n\n

60. C. Zhang, X. Zheng, and L. Cheng* \u201cCalculations of Time-Reversal Symmetry Violation Sensitivity Parameters Based on Relativistic Coupled-Cluster Analytic-Gradient Theory.\u201d Phys. Rev. A <\/i>104<\/b>, 012814 <\/i>(2021).<\/p>\n\n\n\n

59. M. Marshall, Z. Zhu, J. Liu, K. H. Bowen, and L. Cheng* \u201cAnion Photoelectron Spectroscopic and Relativistic Coupled-Cluster Studies of the Uranyl Dichloride Anion, UO2<\/sub>Cl2<\/sub>–<\/sup>.\u201d J. Mol. Spectrosc. <\/i>379<\/b>, 111496 <\/i>(2021).<\/p>\n\n\n\n

58. J. Liu and L. Cheng* \u201cRelativistic Coupled-Cluster and Equation-of-Motion Coupled-Cluster Methods.\u201d WIRES Mol. Sci. e1536,<\/i> https:\/\/doi.org\/10.1002\/wcms.1536 (2021). <\/span><\/p>\n\n\n\n

57. M. Marshall, Z. Zhu, J. Liu, L. Cheng*, and K. H. Bowen* \u201cPhotoelectron Spectroscopic and ab initio<\/i> Computational Studies of the Anion, HThO–<\/sup>.\u201d J. Phys. Chem. A <\/i>125<\/b>, 1903-1909 (2021). <\/span><\/p>\n\n\n\n

56. J. Liu, X. Zheng, A. Asthana, C. Zhang, and L. Cheng* \u201cAnalytic Evaluation of Energy First Derivatives for Spin-Orbit Coupled-Cluster Singles and Doubles Augmented with Noniterative Triples Method: General Formulation and An Implementation for First-Order Properties.\u201d J. Chem. Phys.<\/i> 154<\/b>, 064110 (2021). <\/span><\/p>\n\n\n\n

2020<\/h2>\n\n\n\n

55. C. Zhang, H. Korslund, Yiwei Wu, S. Ding*, and L. Cheng* \u201cTowards Accurate Predictions for Laser-Coolable Molecules: Relativistic Coupled-Cluster Calculations for Yttrium Monoxide and Prospects for Improving its Laser Cooling Efficiencies.\u201d Phys. Chem. Chem. Phys. <\/i>22<\/b>, 26167-26177 (2020).<\/p>\n\n\n\n

54. S. L. Sorensen, X. Zheng, S. H. Southworth, M. Patanen, E. Kokkonen, B. Oostenrijk, O. Travnikova, T. Marchenko, M. Simon, C. Bostedt, G. Doumy, L. Cheng, and L. Young* \u201cFrom Synchrotrons for XFELs: the soft x-ray near-edge spectrum of the ESCA molecule.\u201d J. Phys. B <\/i>24<\/b>, 244011 (2020).<\/p>\n\n\n\n

53. G. Liu, C. Zhang, S. Ciborowski, A. Asthana, L. Cheng, and K. Bowen* \u201cMapping the Electronic Structure of Uranium (VI) Dinitride (UN2<\/sub>) Molecule.\u201d J. Phys. Chem. A <\/i>124<\/b>, <\/i>6486-6492 <\/i>(2020).<\/p>\n\n\n\n

52. C. Zhang and L. Cheng* \u201cPerformance of an atomic mean-field spin-orbit approach within exact two-component theory for perturbative treatment of spin-orbit coupling.\u201d Mol. Phys. <\/i>118<\/b>, <\/i>e1768313 (2020).<\/p>\n\n\n\n

51. D. A. Matthews, L. Cheng, M. E. Harding, F. Lipparini, S. Stopkowicz, T.-D. Jagua, P. G. Szalay, J. Gauss*, and J. F. Stanton \u201cCoupled cluster techniques for computational chemistry: the CFOUR program package.\u201d J. Chem. Phys.<\/i> 152<\/b>, 214108 (2020).<\/p>\n\n\n\n

50. X. Zheng, J. Liu, G. Doumy*, L, Young, and L. Cheng* \u201cHetero-site double core ionization energies with sub-eV accuracy from delta-coupled-cluster calculations.\u201d J. Phys. Chem. A<\/i> 124<\/b>, 4413-4426 (2020).<\/p>\n\n\n\n

49. E. T. Mengesha, A. T. Le, T. C. Steimle*, C. Zhang, L. Cheng, B. L. Augenbraun, Z. Lasner, and J. M. Doyle \u201cBranching ratios, radiative lifetimes and transition dipole moments for YbOH.\u201d J. Phys. Chem. A<\/i> 124<\/b>, 3135-3148 (2020).<\/p>\n\n\n\n

2019<\/h2>\n\n\n\n

48. L. Cheng* \u201cA study of non-iterative triples contributions in relativistic equation-of-motion coupled-cluster calculations using an exact two-component Hamiltonian with atomic mean-field spin-orbit integrals: Application to uranyl and other heavy-element compounds.\u201d J. Chem. Phys.<\/i> 151<\/b>, 104103 (2019). <\/span><\/p>\n\n\n\n

47. X. Zheng, L. Cheng* \u201cPerformance of delta-coupled-cluster methods for calculations of core ionization energies of first-row elements.\u201d J. Chem. Theory Comput. <\/i>15<\/b>, 4945 (2019). <\/span><\/p>\n\n\n\n

46. S. H. Southworth*, R. W. Dunford, D. Ray, E. P. Kanter, G. Doumy, A. M. March, P. J. Ho, B. Krassig, Y. Gao, C. S. Lehmann, A. Picon, L. Young, D. A. Walko, L. Cheng \u201cObserving pre-edge K-shell resonances in Kr, Xe, and XeF2.<\/sub>\u201d Phys. Rev. A<\/i> 100<\/b>, 022507 (2019). <\/span><\/p>\n\n\n\n

45. F. Frati, F. de Groot, J. Cerezo, F. Santoro, L. Cheng, R. Faber, S. Coriani* \u201cCoupled cluster study of the K-edge X-ray absorption spectra of small molecules.\u201d J. Chem. Phys.<\/i> 151<\/b>, 064107 (2019). <\/span><\/p>\n\n\n\n

44. J. P. Carbone, L. Cheng, R. H. Myhre, D. Matthews, H. Koch, S. Coriani* \u201cAn analysis of the performance of coupled cluster methods for K-edge core excitations and ionizations using standard basis sets.\u201d Adv. Quantum Chem.<\/i> 79<\/b>, 241 (2019).<\/p>\n\n\n\n

43. Y.  <\/span>Zhou, K. B. Ng, L. Cheng, D. N. Gresh, R. W. Field, J. Ye*, E. A. Cornell* \u201cVisible and ultraviolet laser spectroscopy of ThF.\u201d J. Mol. Spectrosc.<\/i> 358<\/b>, 1-16 (2019). <\/span><\/p>\n\n\n\n

42. D.-T. Nguyen, T. Steimle*, C. Linton, and L. Cheng \u201cOptical Stark and Zeeman spectroscopy of thorium fluoride, ThF, Thorium Chloride, ThCl.\u201d J. Phys. Chem. A<\/i> 123<\/b>, 1423-1433 (2019).<\/p>\n\n\n\n

41. J. Liu, D. Matthews, S. Coriani, and L. Cheng* \u201cBenchmark calculations of K-edge ionization energies for first-row elements using scalar-relativistic core-valence-separated equation-of-motion coupled-cluster methods.\u201d J. Chem. Theory Comput.<\/i> 15<\/b>, 1642-1651 (2019).<\/p>\n\n\n\n

40. A. Asthana, J. Liu, and L. Cheng* \u201cExact two-component equation-of-motion coupled-cluster singles and doubles method using atomic mean-field spin-orbit integrals.\u201d J. Chem. Phys.<\/i> 150<\/b>, 074102 (2019).<\/p>\n\n\n\n

2016-2018<\/h2>\n\n\n\n

 <\/span>39. J. Liu, A. Asthana, L. Cheng*, D. Mukherjee \u201cUnitary coupled-cluster based self-consistent polarization propagator theory: A third-order formulation and pilot applications.\u201d J. Chem. Phys. <\/i>148<\/b>, 244110 (2018). <\/span><\/p>\n\n\n\n

 <\/span>38. J. Liu, L. Cheng* \u201cAn atomic mean-field spin-orbit approach within exact two-component theory for a non-perturbative treatment of spin-orbit coupling.\u201d J. Chem. Phys<\/i>. 148<\/b>, 144108 (2018). <\/span><\/p>\n\n\n\n

 <\/span>37. R. H. Myhre, T. J. A. Wolf, L. Cheng, S. Nandi, S. Coriani, M. G\u00fchr, and H. Koch* \u201cA theoretical and experimental benchmark study of core-excited states in nitrogen.\u201d J. Chem. Phys.<\/i> 148<\/b>, 064106 (2018). <\/span><\/p>\n\n\n\n

36. J. Liu, Y. Shen, A. Asthana, L. Cheng* \u201cTwo-component relativistic coupled-cluster methods using mean-field spin-orbit integrals.\u201d J. Chem. Phys.<\/i> 148<\/b>, 034106 (2018).<\/p>\n\n\n\n

35. M. Gawrilow, H. Beckers, S. Riedel*, and L. Cheng \u201cMatrix-Isolation and quantum-chemical analysis of the C3v<\/sub> conformer of XeF6<\/sub>, XeOF4<\/sub>, and their acetonitrile adducts.\u201d J. Phys. Chem. A<\/i> 122<\/b>, 119-129 (2018). <\/span><\/p>\n\n\n\n

34. L. Cheng*, F. Wang, J. F. Stanton, J. Gauss \u201cPerturbative treatment of spin-orbit coupling within spin-free exact two-component theory using equation-of-motion coupled-cluster methods.\u201d J. Chem. Phys.<\/i> 148<\/b>, 044108 (2018).<\/p>\n\n\n\n

33. T. C. Steimle*, D. L. Kokkin, C. Linton, and L. Cheng \u201cCharacterization of the [18.28] 0\u2212<\/sup> \u2013 a<\/i>3<\/sup>\u03941<\/sub> (0,0) Band of Tantalum Nitride, TaN.\u201d J. Chem. Phys.<\/i> 147<\/b>, 154304 (2017).<\/p>\n\n\n\n

32. R. Zhang, Y. Yu, T. C. Steimle*, and L. Cheng \u201cThe electric dipole moments in the ground states of gold oxide, AuO, and gold sulfide, AuS.\u201d J. Chem. Phys.<\/i> 146<\/b>, 064307 (2017).<\/p>\n\n\n\n

31. M. L. Weichman, L. Cheng, J. B. Kim, J. F. Stanton, and D. M. Neumark* \u201cLow-lying vibronic level structure of the ground state of the methoxy radical: Slow electron velocity-map imaging (SEVI) spectra and K\u00f6ppel-Domcke-Cederbaum (KDC) vibronic Hamiltonian calculations.\u201d J. Chem. Phys.<\/i> 146<\/b>, 224309 (2017).<\/p>\n\n\n\n

30. L. Cheng*, J. Gauss, B. Ruscic, P. B. Armentrout, and J. F. Stanton \u201cBond dissociation energies for diatomic molecules containing 3d transition metals: Benchmark scalar-relativistic coupled-cluster calculations for twenty molecules.\u201d J. Chem. Theory Comput.<\/i> 13<\/b>, 1044-1056 (2017).<\/p>\n\n\n\n

29. X. Zhang*, S. P. Sander, L. Cheng, V. S. Thimmakondu, and J. F. Stanton \u201cMatrix-isolated infrared absorption spectrum of CH2<\/sub>IOO radical.\u201d J. Phys. Chem. A<\/i> 120<\/b>, 260 (2016).<\/p>\n\n\n\n

28. X. Zhang*, S. P. Sander, L. Cheng, V. S. Thimmakondu, and J. F. Stanton \u201cMatrix-isolated infrared absorption spectrum of CH2<\/sub>BrOO radical.\u201d Chem. Phys. Lett.<\/i> 657<\/b>, 131 (2016).<\/p>\n\n\n\n

Before JHU\u00a0<\/span><\/h2>\n\n\n\n

27. L. Cheng* \u201cBenchmark calculations on the nuclear quadrupole-coupling parameters for open-shell molecules using non-relativistic and relativistic coupled-cluster methods.\u201d J. Chem. Phys<\/i>. 143<\/b>, 064301 (2015).<\/p>\n\n\n\n

26. L. Cheng*, J. Gauss, and J. F. Stanton \u201cRelativistic coupled-cluster calculations on XeF6<\/sub>: Delicate interplay between electron-correlation and basis-set effects.\u201d J. Chem. Phys.<\/i> 142<\/b>, 224309 (2015).<\/p>\n\n\n\n

25. S. H. Southworth*, R. Wehlitz, A. Picon, C. S. Lehmann, L. Cheng and J. F. Stanton \u201cInner-shell photoionization and core-hole decay of Xe and XeF2<\/sub>.\u201d J. Chem. Phys.<\/i> 142<\/b>, 224302 (2015).<\/p>\n\n\n\n

24. R. Zhang, T. C. Steimle*, L. Cheng and J. F. Stanton \u201cPermanent electric dipole moment of gold chloride, AuCl.\u201d Mol. Phys.<\/i>, 113<\/b>, 2073 (2015). <\/span><\/p>\n\n\n\n

23. L. Cheng* and J. Gauss \u201cPerturbative treatment of spin-orbit coupling within spin-free exact two-component theory.\u201d J. Chem. Phys.<\/i> 141<\/b>, 164107 (2014). <\/span><\/p>\n\n\n\n

22. L. Cheng, S. Stopkowicz, and J. Gauss* \u201cReview: Analytic energy derivatives in relativistic quantum chemistry.\u201d Int. J. Quant. Chem.<\/i> 114<\/b>,1108 (2014). <\/span><\/p>\n\n\n\n

21. M. C. McCarthy, L. Cheng, K. N. Crabtree, O. Martinez, Jr., T. L. Nguyen, C.C. Womack, and J. F. Stanton* \u201cThe simplest Criegee Intermediate (H2<\/sub>C=O-O): Isotopic spectroscopy, equilibrium structure, and possible formation from atmospheric lightning.\u201d J. Phys. Chem. Lett.<\/i> 4<\/b>, 4133 (2013).<\/p>\n\n\n\n

20. L. Cheng*, S. Stopkowicz, and J. Gauss \u201cSpin-free Dirac-Coulomb calculations augmented with a perturbative treatment of spin-orbit effects at the Hartree-Fock level.\u201d J. Chem. Phys.<\/i> 139<\/b>, 214114 (2013). <\/span><\/p>\n\n\n\n

19. F. Wang, T. Steimle*, A. Adam, L. Cheng, and J. F. Stanton \u201cThe pure rotational spectrum of ruthenium monocarbide, RuC, and relativistic ab initio predictions.\u201d J. Chem. Phys.<\/i> 139<\/b>, 174318 (2013). <\/span><\/p>\n\n\n\n

18. L. Cheng*, J. Gauss, and J. F. Stanton \u201cTreatment of scalar-relativistic effects on nuclear magnetic shieldings using a spin-free exact-two-component approach.\u201d J. Chem. Phys.<\/i> 139<\/b>, 054105 (2013). <\/span><\/p>\n\n\n\n

17. A. Le, T. C. Steimle*, M. D. Morse, M. A. Garcia, L. Cheng, and J. F. Stanton \u201cHyperfine interactions and electric dipole moments in the [16.0] 1.5(v=6), [16.0]3.5(v=7) and X2<\/sup>\u03945\/2 <\/sub>states of iridium monosilicide, IrSi.\u201d J. Phys. Chem. A<\/i>, 117<\/b>, 13292 (2013).<\/p>\n\n\n\n

16. R. Haunschild*, L. Cheng, D. Mukherjee, and W. Klopper* \u201cCommunication: Extension of a universal explicit electron correlation correction to general complete active spaces.\u201d J. Chem. Phys.<\/i> 138<\/b>, 211101 (2013).<\/p>\n\n\n\n

15. S. Stopkowicz, L. Cheng, M. E. Harding, C. Puzzarini, and J. Gauss* \u201cThe bromine nuclear quadrupole moment revisited.\u201d Mol. Phys.<\/i> 111<\/b>, 1382 (2013).<\/p>\n\n\n\n

14. L. Cheng*, S. Stopkowicz, and J. F. Stanton, and J. Gauss \u201cThe route to high accuracy in ab initio calculations of Cu quadrupole-coupling constants.\u201d J. Chem. Phys.<\/i> 137<\/b>, 224302 (2012). <\/span><\/p>\n\n\n\n

13. C. Puzzarini*, G. Cazzoli, J. C. Lopez, J. L. Alonso, A. Baldacci, A. Baldan, S. Stopkowicz, L. Cheng, and J. Gauss \u201cRotational spectra of rare isotopic species of fluoroiodomethane: Determination of the equilibrium structure from rotational spectroscopy and quantum-chemical calculations.\u201d J. Chem. Phys.<\/i> 137<\/b>, 024310 (2012).<\/p>\n\n\n\n

 <\/span><\/p>\n\n\n\n

12. S. Mao, L. Cheng, W. Liu, and D. Mukherjee* \u201cA spin-adapted size-extensive state-specific multi-reference perturbation theory with various partitioning schemes. II. Molecular applications.\u201d J. Chem. Phys.<\/i> 136<\/b>, 024106 (2012).<\/p>\n\n\n\n

11. S. Mao, L. Cheng, W. Liu, and D. Mukherjee* \u201cA spin-adapted size-extensive state-specific multi-reference perturbation theory. I. Formal developments.\u201d J. Chem. Phys.<\/i> 136<\/b>, 024105 (2012).<\/p>\n\n\n\n

10. L. Cheng* and J. Gauss \u201cAnalytic second derivatives for the spin-free exact two-component theory.\u201d J. Chem. Phys<\/i>. 135<\/b>, 244104 (2011). <\/span><\/p>\n\n\n\n

9. W. Schwalbach*, S. Stopkowicz, L. Cheng, and J. Gauss \u201cDirect perturbation theory in terms of energy derivatives: Scalar-relativistic treatment up to sixth order.\u201d J. Chem. Phys. <\/i>135<\/b>, 194114 (2011).<\/p>\n\n\n\n

8. L. Cheng* and J. Gauss \u201cAnalytical energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian.\u201d J. Chem. Phys.<\/i> 135<\/b>, 084114 (2011).<\/p>\n\n\n\n

7. L. Cheng* and J. Gauss \u201cAnalytical evaluation of first-order electrical properties based on the spin-free Dirac-Coulomb Hamiltonian.\u201d J. Chem. Phys<\/i>. 134<\/b>, 244112 (2011).<\/p>\n\n\n\n

6. C. Puzzarini*, G. Cazzoli, J. C. Lopez, J. L. Alonso, A. Baldacci, A. Baldan, S. Stopkowicz, L. Cheng, and J. Gauss \u201cFourier-transform microwave and millimeter-wave spectroscopic investigation of CH2<\/sub>FI guided by quantum-chemical calculations.\u201d J. Chem. Phys.<\/i> 134<\/b>, 174312 (2011).<\/p>\n\n\n\n

5. L. Cheng, Y. Xiao, and W. Liu* \u201cFour-component relativistic theory for nuclear magnetic shielding: magnetically balanced gauge-including atomic orbitals.\u201d J. Chem. Phys.<\/i> 131<\/b>, 244113 (2009).<\/p>\n\n\n\n

4. Q. Sun, W. Liu*, Y. Xiao, and L. Cheng \u201cExact two-component relativistic theory for nuclear magnetic resonance parameters.\u201d J. Chem. Phys. <\/i>131<\/b>, 081101 (2009).<\/p>\n\n\n\n

3. L. Cheng, Y. Xiao, and W. Liu* \u201cFour-component relativistic theory for NMR parameters: Unified formulation and numerical assessments of different approaches.\u201d J. Chem. Phys.<\/i> 130<\/b>, 144102 (2009).<\/p>\n\n\n\n

2. D. Peng, W. Liu*, Y. Xiao, and L. Cheng \u201cMaking four- and two-component relativistic density functional methods fully equivalent based on the idea of \u2018from atoms to molecule\u2019.\u201d J. Chem. Phys.<\/i> 127<\/b>, 104106 (2007).<\/p>\n\n\n\n

1. Y. Xiao, W. Liu*, L. Cheng, and D. Peng \u201cFour-component relativistic theory for nuclear magnetic shielding constants: Critical assessments of different approaches.\u201d J. Chem. Phys.<\/i> 126<\/b>, 214101 (2007).<\/p>\n","protected":false},"excerpt":{"rendered":"

Under review 106. Chandler J Conn, Phelan Yu, Madison I Howard, Yuxi Yang, Chaoqun Zhang, Arian Jadbabaie, Aikaterini Gorou, Alyssa N Gaiser, Timothy C Steimle, Lan Cheng, Nicholas R Hutzler* \u201cProduction and spectroscopy of cold radioactive molecules\u201d, under review (2025). 105. Kia Boon Ng*, Stephan Foster, Lan Cheng, Petr Navratil, and Stephan Malbrunot-Ettenauer \u201cNuclear Schiff […]<\/p>\n","protected":false},"author":40,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"open","ping_status":"open","template":"","meta":{"_acf_changed":false,"footnotes":""},"class_list":["post-7","page","type-page","status-publish","hentry"],"acf":[],"_links":{"self":[{"href":"https:\/\/sites.krieger.jhu.edu\/cheng\/wp-json\/wp\/v2\/pages\/7","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/sites.krieger.jhu.edu\/cheng\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/sites.krieger.jhu.edu\/cheng\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/sites.krieger.jhu.edu\/cheng\/wp-json\/wp\/v2\/users\/40"}],"replies":[{"embeddable":true,"href":"https:\/\/sites.krieger.jhu.edu\/cheng\/wp-json\/wp\/v2\/comments?post=7"}],"version-history":[{"count":4,"href":"https:\/\/sites.krieger.jhu.edu\/cheng\/wp-json\/wp\/v2\/pages\/7\/revisions"}],"predecessor-version":[{"id":315,"href":"https:\/\/sites.krieger.jhu.edu\/cheng\/wp-json\/wp\/v2\/pages\/7\/revisions\/315"}],"wp:attachment":[{"href":"https:\/\/sites.krieger.jhu.edu\/cheng\/wp-json\/wp\/v2\/media?parent=7"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}