2025
104. Chaoqun Zhang*, Tianxiang Chen, and Lan Cheng “Analytic Evaluation of First-Order Properties for Cholesky-Decomposition-Based Relativistic Coupled-Cluster Methods”, submitted (2025).
103. Xing Fan* and Lan Cheng “Effect of Nuclear Electric Quadrupole Moment on Parity Doublets in Molecules”, Phys. Rev. A accepted (2025).
102. Yuqi Song, Chana Honick, Grant Hall, Xubo Wang, Sayak Panda, Rachel Dziatko, Luke O’Connor, Lan Cheng, John Tovar, Arthr Bragg* “Sequence-dependent generation of pancake π-dimer anions with peptide-flanked perylene diimides”, submitted (2025).
101. Kia Boon Ng*, Sun Yool Park, Anzhou Wang, Addison, Hartman, Patricia Hector Hernandez, Rohan Kompella, Lan Cheng, Stephan Malbrunot-Ettenauer, Jun Ye, and Eric A. Cornell “High-Efficiency Quantum-State Detection of ThF+ with Resonance-Enhanced Multiphoton Asymmetric Dissociation”, Phys. Rev. A. under review (2025).
100. Jacek Klos, Eite Tiesinga, Lan Cheng, and Svetlana Kotochigova* “Unconventional Chemical Bonding of Lanthanide-OH Molecules”, Scientific Report, accepted (2025).
99. Kameron Mehling, Justin J. Buran, Logan E. Hillberry, Mengjie Chen, Parul Aggarwal, Lan Cheng, Jun Ye, and Simon Scheidegger* “Narrowline Laser Cooling and Spectroscopy of Molecules via Stark States”, submitted (2025).
98. Xubo Wang, Chaoqun Zhang, and Lan Cheng* “Relativistic Two-Electron Contributions within Exact Two-Component Theory”, Chem. Phys. Rev. in revision (2025).
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, Jan-Erik Rubensson, Michael Meyer, Thomas Pfeifer, Mette B. Gaarde, and Linda Young* “Super-resolution Stimulated X-ray Raman Spectroscopy”, Nature, accepted (2025).
96. Xubo Wang, Gilles Doumy, Anne Marie March, Christopher Otolski, Richard E. Wilson, Donald A. Walko, and Lan Cheng, Stephen H. Southworth* “X-ray Spectroscopy Across the L3 Edges of Uranium Compounds”, J. Phys. B 58, 045602 (2025).
95. Arianna Rodriguez, Jiande Han, Jiarui Yan, Michael C. Heaven*, and Lan Cheng “Electronic Spectroscopy and Excited State Mixing of OThF”, J. Chem. Phys. 162, 024305 (2025).
2024
94. Burak A. Tufekci, Tatsuya Chiba, Jinheng Xu, Lan Cheng*, and Kit H. Bowen* “Activation of H2O by ThO2–: Experimental and Computational Studies”, J. Phys. Chem. A. 129, 76-81 (2024).
93. Burak A. Tufekci, K. Foreman, J. G. F. Romeu, D. A. Dixon*, K. A. Peterson*, Lan Cheng*, and Kit H. Bowen* “Anion Photoelectron Spectroscopy and ab-initio Studies of the UF– Anion”, J. Phys. Chem. Lett. 15, 11932-11938 (2024).
92. K. Cooper Stuntz, Kendall L. Rice, Lan Cheng, and Benjamin L. Augenbraun* “Optical Cycling and Sensitivity to the Electron’s Electric Dipole Moment in Gold-Containing Molecules, AuX (X=C, Si, Ge, Sn, and Pb)”, Phys. Rev. A 110, 042807 (2024).
91. Alexander Frenett*, Zack Lasner, Lan Cheng, and John M. Doyle, “Vibrational Branching Ratios for Laser-Cooling of Nonlinear Strontium-Containing Molecules”, Phys. Rev. A 110, 022811 (2024).
90. Zhe Lin, Junzi Liu, Chaoqun Zhang, Xuechen Zheng, and Lan Cheng*, “Elucidating Anomalous Intensity Ratios in Chlorine L-Edge X-Ray Absorption Spectroscopy: Multiplet Effects and Core-Rydberg Transitions”, J. Phys. Chem. A. 128, 8373-8383 (2024).
89. Chaoqun Zhang*, Kirk A. Peterson, Kenneth G. Dyall, and Lan Cheng, “A New Computational Framework for Spinor-Based Relativistic Exact Two-Component Calculations Using Contracted Basis Functions”, J. Chem. Phys. 161, 054105 (2024).
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, “Relativistic Exact Two-Component Coupled-Cluster Study of Molecular Sensitivity Factors for Nuclear Schiff Moments”, J. Phys. Chem. A. 128, 6540-6554 (2024).
87. A. E. A. Fouda, V. Lindblom, S. H. Southworth, G. Doumy, L. Cheng, P. J. Ho, L. Young, S. L. Sorensen* “The Influence of Selective C 1s Excitation on Auger-Meitner Decay in the ESCA Molecule”, J. Phys. Chem. Lett. 15, 4286-4293 (2024).
86. C. Zhang*, P. Lipparani, S. Stopkowicz, J. Gauss, L. Cheng, “A Cholesky Decomposition-based Implementation of Spinor-based Relativistic Coupled-Cluster Methods for Medium-Sized Molecules”, J. Chem. Theory & Comput. 20, 787-798 (2024).
2023
85. C. Zhang, X. Zheng, J. Liu, A. Asthana, L. Cheng*, “Analytic Gradients for Spinor-Based Relativistic Equation-of-Motion Coupled-Cluster Singles and Doubles Method”, J. Chem. Phys. 159, 244113 (2023).
84. C. Zhang, P. Yu, C. J. Chandler, N. R. Hutzler*, L. Cheng*, “Relativistic Coupled-Cluster Calculations of RaOH Pertinent to Spectroscopic Detection and Laser Cooling”, Phys. Chem. Chem. Phys. 25, 32613-32621 (2023).
83. Z. Lin, C. Zhang, L. Cheng*, “Comparison of State-Interaction and Spinor-Representation Calculations of Spin-Orbit Coupling Within Exact Two-Component Coupled-Cluster Theories”, Mol. Phys. e2256423 (2023).
82. Q. Sun, C. Dickerson, J. Dai, I. Pope, L. Cheng, D. Neuhauser, A. Alexandrova, D. Mitra*, T. Zelevinsky, “Probing the Limits of Optical Cycling in a Predissociative Diatomic Molecule”, Phys. Rev. Res. 5, 043070 (2023).
81. C. Zhang*, N. R. Hutzler, L. Cheng, “Intensity-Borrowing Mechanisms Pertinent to Laser Cooling of Linear Polyatomic Molecules”, J. Chem. Theory & Comput. 19, 4136-4148 (2023).
80. N. B. Vilas*, C. Hallas, L. Anderegg, P. Robichaud, C. Zhang, S. Dawley, L. Cheng, J. M. Doyle, “Blackbody Thermalization and Vibrational Lifetimes of Trapped Polyatomic Molecules”, Phys. Rev. A 107, 062802 (2023).
79. L. Cheng* “Relativistic Effects from Coupled-Cluster Theory”, in Comprehensive Computational Chemistry, Edited by Kenneth Ruud, et al, Elsevier (2023).
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 “X-ray Induced Electron and Ion Fragmentation Dynamics in IBr” J. Chem. Phys. 158, 134304 (2023).
77. C. Hallas*, N. B. Vilas, L. Anderegg, P. Robichaud, A. Winnicki, C. Zhang, L. Cheng, J. M. Doyle “Optical Trapping of a Polyatomic Molecule in an ℓ-Type Parity Doublet State” Phys. Rev. Lett. 130, 153202 (2023).
2022
76. C. Zhang, L. Cheng* “A Route to Chemical Accuracy for Computational Uranium Thermochemistry” J. Chem. Theory Comput. 18, 6732-6741 (2022).
75. J. Schnabel, L. Cheng, A. Köhn* “Towards High-Accuracy Rb2+ Interaction Potentials Based on Coupled Cluster Calculations” Phys. Rev. A 106, 032804 (2022).
74. L. Cheng* “Relativistic Exact Two-Component Coupled-Cluster Calculations of Electronic g-factors for Heavy-Atom-Containing Molecules Pertinent to Search of New Physics” Mol. Phys. e2113567 (2022).
73. Z. Lasner*, A. Lunstad, C. Zhang, L. Cheng, J. M. Doyle “Vibronic Branching Ratios for Nearly-Closed Rapid Photon Cycling of SrOH” Phys. Rev. A. 106, L020801 (2022).
72. M. C. Babin, M. Dewitt, J. Lau, M. L. Weichman, J. B. Kim, L. Cheng*, D. M. Neumark* “Photoelectron spectrum of cryogenically cooled NiO2¯ via slow photoelectron velocity-map imaging” Phys. Chem. Chem. Phys. 24, 17496-17503 (2022).
71. C. Zhang, L. Cheng* “An Atomic Mean-Field Approach Within Exact Two-Component Theory Based on the Dirac-Coulomb-Breit Hamiltonian” J. Phys. Chem. A. 126, 4537-4553 (2022).
70. X. Zheng, C. Zhang, Z. Jin, S. H. Southworth, L. Cheng* “Benchmark Relativistic Delta-Coupled-Cluster Calculations of K-Edge Core-Ionization Energies for Third-Row Elements” Phys. Chem. Chem. Phys. 24, 13587-13596 (2022).
69. X. Zheng, C. Zhang, J. Liu, L. Cheng* “Geometry Optimizations with Spinor-Based Relativistic Coupled-Cluster Theory” J. Chem. Phys. 156, 151101 (2022) [Communication].
68. C. Zhang, C. Zhang, L. Cheng, T. C. Steimle, M. R. Tarbutt* “Inner-Shell Excitation in the YbF Molecule and its Impact on Laser Cooling” J. Mol. Spectrosc. 386, 111625 (2022).
67. J. Liu, D. Matthews, L. Cheng* “Quadratic Unitary Coupled-Cluster Singles and Doubles Scheme: Efficient Implementation, Benchmark Calculations, and Formulation of an Extended Version.” J. Chem. Theory Comput. 18, 2281-2291 (2022).
66. 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* “Spectroscopy on the eEDM-sensitive states on ThF+.” Phys. Rev. A 105, 022823 (2022) [Editors’ suggestion].
2021
65. R. P. Brady, C. Zhang, J. R. DeFrancisco, B. J. Barrett, L. Cheng, A. E. Bragg* “Multiphoton Control of 6 Photocyclization via State-Dependent Reactant-Product Correlations.” J. Phys. Chem. Lett. 12, 9493-9500 (2021).
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* “Electronic Structure of NdO via slow photoelectron velocity-map imaging spectroscopy of NdO–.” J. Chem. Phys. 155, 114305 (2021).
63. J. Liu and L. Cheng* “Unitary Coupled-Cluster Based Self-Consistent Polarization Propagator Theory: A Quadratic Unitary Coupled-Cluster Singles and Doubles Scheme.” J. Chem. Phys. 155, 174102 (2021).
62. J. Schnabel, L. Cheng, and A. Köhn* “Limitations of coupled cluster approximations for highly accurate investigations of Rb2+.” J. Chem. Phys. 155, 124101 (2021).
61. C. Zhang, B. L. Augenbraun*, Z. D. Lasner, N. B. Vilas, J. M. Doyle, and L. Cheng* “Accurate prediction and measurement of vibronic branching ratios for laser cooling polyatomic molecules.” J. Chem. Phys. 155, 091101 (2021) [Communication].
60. C. Zhang, X. Zheng, and L. Cheng* “Calculations of Time-Reversal Symmetry Violation Sensitivity Parameters Based on Relativistic Coupled-Cluster Analytic-Gradient Theory.” Phys. Rev. A 104, 012814 (2021).
59. M. Marshall, Z. Zhu, J. Liu, K. H. Bowen, and L. Cheng* “Anion Photoelectron Spectroscopic and Relativistic Coupled-Cluster Studies of the Uranyl Dichloride Anion, UO2Cl2–.” J. Mol. Spectrosc. 379, 111496 (2021).
58. J. Liu and L. Cheng* “Relativistic Coupled-Cluster and Equation-of-Motion Coupled-Cluster Methods.” WIRES Mol. Sci. e1536, https://doi.org/10.1002/wcms.1536 (2021).
57. M. Marshall, Z. Zhu, J. Liu, L. Cheng*, and K. H. Bowen* “Photoelectron Spectroscopic and ab initio Computational Studies of the Anion, HThO–.” J. Phys. Chem. A 125, 1903-1909 (2021).
56. J. Liu, X. Zheng, A. Asthana, C. Zhang, and L. Cheng* “Analytic 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.” J. Chem. Phys. 154, 064110 (2021).
2020
55. C. Zhang, H. Korslund, Yiwei Wu, S. Ding*, and L. Cheng* “Towards Accurate Predictions for Laser-Coolable Molecules: Relativistic Coupled-Cluster Calculations for Yttrium Monoxide and Prospects for Improving its Laser Cooling Efficiencies.” Phys. Chem. Chem. Phys. 22, 26167-26177 (2020).
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* “From Synchrotrons for XFELs: the soft x-ray near-edge spectrum of the ESCA molecule.” J. Phys. B 24, 244011 (2020).
53. G. Liu, C. Zhang, S. Ciborowski, A. Asthana, L. Cheng, and K. Bowen* “Mapping the Electronic Structure of Uranium (VI) Dinitride (UN2) Molecule.” J. Phys. Chem. A 124, 6486-6492 (2020).
52. C. Zhang and L. Cheng* “Performance of an atomic mean-field spin-orbit approach within exact two-component theory for perturbative treatment of spin-orbit coupling.” Mol. Phys. 118, e1768313 (2020).
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 “Coupled cluster techniques for computational chemistry: the CFOUR program package.” J. Chem. Phys. 152, 214108 (2020).
50. X. Zheng, J. Liu, G. Doumy*, L, Young, and L. Cheng* “Hetero-site double core ionization energies with sub-eV accuracy from delta-coupled-cluster calculations.” J. Phys. Chem. A 124, 4413-4426 (2020).
49. E. T. Mengesha, A. T. Le, T. C. Steimle*, C. Zhang, L. Cheng, B. L. Augenbraun, Z. Lasner, and J. M. Doyle “Branching ratios, radiative lifetimes and transition dipole moments for YbOH.” J. Phys. Chem. A 124, 3135-3148 (2020).
2019
48. L. Cheng* “A 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.” J. Chem. Phys. 151, 104103 (2019).
47. X. Zheng, L. Cheng* “Performance of delta-coupled-cluster methods for calculations of core ionization energies of first-row elements.” J. Chem. Theory Comput. 15, 4945 (2019).
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 “Observing pre-edge K-shell resonances in Kr, Xe, and XeF2.” Phys. Rev. A 100, 022507 (2019).
45. F. Frati, F. de Groot, J. Cerezo, F. Santoro, L. Cheng, R. Faber, S. Coriani* “Coupled cluster study of the K-edge X-ray absorption spectra of small molecules.” J. Chem. Phys. 151, 064107 (2019).
44. J. P. Carbone, L. Cheng, R. H. Myhre, D. Matthews, H. Koch, S. Coriani* “An analysis of the performance of coupled cluster methods for K-edge core excitations and ionizations using standard basis sets.” Adv. Quantum Chem. 79, 241 (2019).
43. Y. Zhou, K. B. Ng, L. Cheng, D. N. Gresh, R. W. Field, J. Ye*, E. A. Cornell* “Visible and ultraviolet laser spectroscopy of ThF.” J. Mol. Spectrosc. 358, 1-16 (2019).
42. D.-T. Nguyen, T. Steimle*, C. Linton, and L. Cheng “Optical Stark and Zeeman spectroscopy of thorium fluoride, ThF, Thorium Chloride, ThCl.” J. Phys. Chem. A 123, 1423-1433 (2019).
41. J. Liu, D. Matthews, S. Coriani, and L. Cheng* “Benchmark calculations of K-edge ionization energies for first-row elements using scalar-relativistic core-valence-separated equation-of-motion coupled-cluster methods.” J. Chem. Theory Comput. 15, 1642-1651 (2019).
40. A. Asthana, J. Liu, and L. Cheng* “Exact two-component equation-of-motion coupled-cluster singles and doubles method using atomic mean-field spin-orbit integrals.” J. Chem. Phys. 150, 074102 (2019).
2016-2018
39. J. Liu, A. Asthana, L. Cheng*, D. Mukherjee “Unitary coupled-cluster based self-consistent polarization propagator theory: A third-order formulation and pilot applications.” J. Chem. Phys. 148, 244110 (2018).
38. J. Liu, L. Cheng* “An atomic mean-field spin-orbit approach within exact two-component theory for a non-perturbative treatment of spin-orbit coupling.” J. Chem. Phys. 148, 144108 (2018).
37. R. H. Myhre, T. J. A. Wolf, L. Cheng, S. Nandi, S. Coriani, M. Gühr, and H. Koch* “A theoretical and experimental benchmark study of core-excited states in nitrogen.” J. Chem. Phys. 148, 064106 (2018).
36. J. Liu, Y. Shen, A. Asthana, L. Cheng* “Two-component relativistic coupled-cluster methods using mean-field spin-orbit integrals.” J. Chem. Phys. 148, 034106 (2018).
35. M. Gawrilow, H. Beckers, S. Riedel*, and L. Cheng “Matrix-Isolation and quantum-chemical analysis of the C3v conformer of XeF6, XeOF4, and their acetonitrile adducts.” J. Phys. Chem. A 122, 119-129 (2018).
34. L. Cheng*, F. Wang, J. F. Stanton, J. Gauss “Perturbative treatment of spin-orbit coupling within spin-free exact two-component theory using equation-of-motion coupled-cluster methods.” J. Chem. Phys. 148, 044108 (2018).
33. T. C. Steimle*, D. L. Kokkin, C. Linton, and L. Cheng “Characterization of the [18.28] 0− – a3Δ1 (0,0) Band of Tantalum Nitride, TaN.” J. Chem. Phys. 147, 154304 (2017).
32. R. Zhang, Y. Yu, T. C. Steimle*, and L. Cheng “The electric dipole moments in the ground states of gold oxide, AuO, and gold sulfide, AuS.” J. Chem. Phys. 146, 064307 (2017).
31. M. L. Weichman, L. Cheng, J. B. Kim, J. F. Stanton, and D. M. Neumark* “Low-lying vibronic level structure of the ground state of the methoxy radical: Slow electron velocity-map imaging (SEVI) spectra and Köppel-Domcke-Cederbaum (KDC) vibronic Hamiltonian calculations.” J. Chem. Phys. 146, 224309 (2017).
30. L. Cheng*, J. Gauss, B. Ruscic, P. B. Armentrout, and J. F. Stanton “Bond dissociation energies for diatomic molecules containing 3d transition metals: Benchmark scalar-relativistic coupled-cluster calculations for twenty molecules.” J. Chem. Theory Comput. 13, 1044-1056 (2017).
29. X. Zhang*, S. P. Sander, L. Cheng, V. S. Thimmakondu, and J. F. Stanton “Matrix-isolated infrared absorption spectrum of CH2IOO radical.” J. Phys. Chem. A 120, 260 (2016).
28. X. Zhang*, S. P. Sander, L. Cheng, V. S. Thimmakondu, and J. F. Stanton “Matrix-isolated infrared absorption spectrum of CH2BrOO radical.” Chem. Phys. Lett. 657, 131 (2016).
Before JHU
27. L. Cheng* “Benchmark calculations on the nuclear quadrupole-coupling parameters for open-shell molecules using non-relativistic and relativistic coupled-cluster methods.” J. Chem. Phys. 143, 064301 (2015).
26. L. Cheng*, J. Gauss, and J. F. Stanton “Relativistic coupled-cluster calculations on XeF6: Delicate interplay between electron-correlation and basis-set effects.” J. Chem. Phys. 142, 224309 (2015).
25. S. H. Southworth*, R. Wehlitz, A. Picon, C. S. Lehmann, L. Cheng and J. F. Stanton “Inner-shell photoionization and core-hole decay of Xe and XeF2.” J. Chem. Phys. 142, 224302 (2015).
24. R. Zhang, T. C. Steimle*, L. Cheng and J. F. Stanton “Permanent electric dipole moment of gold chloride, AuCl.” Mol. Phys., 113, 2073 (2015).
23. L. Cheng* and J. Gauss “Perturbative treatment of spin-orbit coupling within spin-free exact two-component theory.” J. Chem. Phys. 141, 164107 (2014).
22. L. Cheng, S. Stopkowicz, and J. Gauss* “Review: Analytic energy derivatives in relativistic quantum chemistry.” Int. J. Quant. Chem. 114,1108 (2014).
21. M. C. McCarthy, L. Cheng, K. N. Crabtree, O. Martinez, Jr., T. L. Nguyen, C.C. Womack, and J. F. Stanton* “The simplest Criegee Intermediate (H2C=O-O): Isotopic spectroscopy, equilibrium structure, and possible formation from atmospheric lightning.” J. Phys. Chem. Lett. 4, 4133 (2013).
20. L. Cheng*, S. Stopkowicz, and J. Gauss “Spin-free Dirac-Coulomb calculations augmented with a perturbative treatment of spin-orbit effects at the Hartree-Fock level.” J. Chem. Phys. 139, 214114 (2013).
19. F. Wang, T. Steimle*, A. Adam, L. Cheng, and J. F. Stanton “The pure rotational spectrum of ruthenium monocarbide, RuC, and relativistic ab initio predictions.” J. Chem. Phys. 139, 174318 (2013).
18. L. Cheng*, J. Gauss, and J. F. Stanton “Treatment of scalar-relativistic effects on nuclear magnetic shieldings using a spin-free exact-two-component approach.” J. Chem. Phys. 139, 054105 (2013).
17. A. Le, T. C. Steimle*, M. D. Morse, M. A. Garcia, L. Cheng, and J. F. Stanton “Hyperfine interactions and electric dipole moments in the [16.0] 1.5(v=6), [16.0]3.5(v=7) and X2Δ5/2 states of iridium monosilicide, IrSi.” J. Phys. Chem. A, 117, 13292 (2013).
16. R. Haunschild*, L. Cheng, D. Mukherjee, and W. Klopper* “Communication: Extension of a universal explicit electron correlation correction to general complete active spaces.” J. Chem. Phys. 138, 211101 (2013).
15. S. Stopkowicz, L. Cheng, M. E. Harding, C. Puzzarini, and J. Gauss* “The bromine nuclear quadrupole moment revisited.” Mol. Phys. 111, 1382 (2013).
14. L. Cheng*, S. Stopkowicz, and J. F. Stanton, and J. Gauss “The route to high accuracy in ab initio calculations of Cu quadrupole-coupling constants.” J. Chem. Phys. 137, 224302 (2012).
13. C. Puzzarini*, G. Cazzoli, J. C. Lopez, J. L. Alonso, A. Baldacci, A. Baldan, S. Stopkowicz, L. Cheng, and J. Gauss “Rotational spectra of rare isotopic species of fluoroiodomethane: Determination of the equilibrium structure from rotational spectroscopy and quantum-chemical calculations.” J. Chem. Phys. 137, 024310 (2012).
12. S. Mao, L. Cheng, W. Liu, and D. Mukherjee* “A spin-adapted size-extensive state-specific multi-reference perturbation theory with various partitioning schemes. II. Molecular applications.” J. Chem. Phys. 136, 024106 (2012).
11. S. Mao, L. Cheng, W. Liu, and D. Mukherjee* “A spin-adapted size-extensive state-specific multi-reference perturbation theory. I. Formal developments.” J. Chem. Phys. 136, 024105 (2012).
10. L. Cheng* and J. Gauss “Analytic second derivatives for the spin-free exact two-component theory.” J. Chem. Phys. 135, 244104 (2011).
9. W. Schwalbach*, S. Stopkowicz, L. Cheng, and J. Gauss “Direct perturbation theory in terms of energy derivatives: Scalar-relativistic treatment up to sixth order.” J. Chem. Phys. 135, 194114 (2011).
8. L. Cheng* and J. Gauss “Analytical energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian.” J. Chem. Phys. 135, 084114 (2011).
7. L. Cheng* and J. Gauss “Analytical evaluation of first-order electrical properties based on the spin-free Dirac-Coulomb Hamiltonian.” J. Chem. Phys. 134, 244112 (2011).
6. C. Puzzarini*, G. Cazzoli, J. C. Lopez, J. L. Alonso, A. Baldacci, A. Baldan, S. Stopkowicz, L. Cheng, and J. Gauss “Fourier-transform microwave and millimeter-wave spectroscopic investigation of CH2FI guided by quantum-chemical calculations.” J. Chem. Phys. 134, 174312 (2011).
5. L. Cheng, Y. Xiao, and W. Liu* “Four-component relativistic theory for nuclear magnetic shielding: magnetically balanced gauge-including atomic orbitals.” J. Chem. Phys. 131, 244113 (2009).
4. Q. Sun, W. Liu*, Y. Xiao, and L. Cheng “Exact two-component relativistic theory for nuclear magnetic resonance parameters.” J. Chem. Phys. 131, 081101 (2009).
3. L. Cheng, Y. Xiao, and W. Liu* “Four-component relativistic theory for NMR parameters: Unified formulation and numerical assessments of different approaches.” J. Chem. Phys. 130, 144102 (2009).
2. D. Peng, W. Liu*, Y. Xiao, and L. Cheng “Making four- and two-component relativistic density functional methods fully equivalent based on the idea of ‘from atoms to molecule’.” J. Chem. Phys. 127, 104106 (2007).
1. Y. Xiao, W. Liu*, L. Cheng, and D. Peng “Four-component relativistic theory for nuclear magnetic shielding constants: Critical assessments of different approaches.” J. Chem. Phys. 126, 214101 (2007).