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Lan Cheng - Publications

Affiliations: 
2016- Johns Hopkins University, Baltimore, MD 
Area:
Theoretical chemistry, computational chemistry
Website:
https://chemistry.jhu.edu/directory/lan-cheng/
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57 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
2024 Zhang C, Lipparini F, Stopkowicz S, Gauss J, Cheng L. Cholesky Decomposition-Based Implementation of Relativistic Two-Component Coupled-Cluster Methods for Medium-Sized Molecules. Journal of Chemical Theory and Computation. PMID 38198515 DOI: 10.1021/acs.jctc.3c01236  0.593
2023 Zhang C, Zheng X, Liu J, Asthana A, Cheng L. Analytic gradients for relativistic exact-two-component equation-of-motion coupled-cluster singles and doubles method. The Journal of Chemical Physics. 159. PMID 38153147 DOI: 10.1063/5.0175041  0.815
2023 Zhang C, Yu P, Conn CJ, Hutzler NR, Cheng L. Relativistic coupled-cluster calculations of RaOH pertinent to spectroscopic detection and laser cooling. Physical Chemistry Chemical Physics : Pccp. 25: 32613-32621. PMID 38009218 DOI: 10.1039/d3cp04040b  0.339
2023 Zhang C, Hutzler NR, Cheng L. Intensity-Borrowing Mechanisms Pertinent to Laser Cooling of Linear Polyatomic Molecules. Journal of Chemical Theory and Computation. 19: 4136-4148. PMID 37384588 DOI: 10.1021/acs.jctc.3c00408  0.346
2022 Zhang C, Cheng L. Route to Chemical Accuracy for Computational Uranium Thermochemistry. Journal of Chemical Theory and Computation. PMID 36206308 DOI: 10.1021/acs.jctc.2c00812  0.367
2022 Babin MC, DeWitt M, Lau JA, Weichman ML, Kim JB, Cheng L, Neumark DM. Photoelectron spectroscopy of cryogenically cooled NiO slow photoelectron velocity-map imaging. Physical Chemistry Chemical Physics : Pccp. 24: 17496-17503. PMID 35822608 DOI: 10.1039/d2cp02396b  0.343
2022 Zhang C, Cheng L. Atomic Mean-Field Approach within Exact Two-Component Theory Based on the Dirac-Coulomb-Breit Hamiltonian. The Journal of Physical Chemistry. A. PMID 35763592 DOI: 10.1021/acs.jpca.2c02181  0.384
2022 Zheng X, Zhang C, Jin Z, Southworth SH, Cheng L. Benchmark relativistic delta-coupled-cluster calculations of K-edge core-ionization energies of third-row elements. Physical Chemistry Chemical Physics : Pccp. PMID 35616685 DOI: 10.1039/d2cp00993e  0.451
2022 Zheng X, Zhang C, Liu J, Cheng L. Geometry optimizations with spinor-based relativistic coupled-cluster theory. The Journal of Chemical Physics. 156: 151101. PMID 35459315 DOI: 10.1063/5.0086281  0.487
2022 Liu J, Matthews DA, Cheng L. Quadratic Unitary Coupled-Cluster Singles and Doubles Scheme: Efficient Implementation, Benchmark Study, and Formulation of an Extended Version. Journal of Chemical Theory and Computation. PMID 35312299 DOI: 10.1021/acs.jctc.1c01210  0.36
2021 Liu J, Cheng L. Unitary coupled-cluster based self-consistent polarization propagator theory: A quadratic unitary coupled-cluster singles and doubles scheme. The Journal of Chemical Physics. 155: 174102. PMID 34742195 DOI: 10.1063/5.0062090  0.436
2021 Schnabel J, Cheng L, Köhn A. Limitations of perturbative coupled-cluster approximations for highly accurate investigations of Rb. The Journal of Chemical Physics. 155: 124101. PMID 34598557 DOI: 10.1063/5.0062098  0.412
2021 Marshall M, Zhu Z, Liu J, Cheng L, Bowen KH. Photoelectron Spectroscopic and Computational Studies of the Anion, HThO. The Journal of Physical Chemistry. A. PMID 33648339 DOI: 10.1021/acs.jpca.0c11539  0.353
2021 Liu J, Zheng X, Asthana A, Zhang C, Cheng L. 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. The Journal of Chemical Physics. 154: 064110. PMID 33588557 DOI: 10.1063/5.0038779  0.816
2020 Zhang C, Korslund H, Wu Y, Ding S, Cheng L. Towards accurate prediction for laser-coolable molecules: relativistic coupled-cluster calculations for yttrium monoxide and prospects for improving its laser cooling efficiencies. Physical Chemistry Chemical Physics : Pccp. PMID 33188674 DOI: 10.1039/d0cp04608f  0.414
2020 Liu G, Zhang C, Ciborowski SM, Asthana A, Cheng L, Bowen KH. Mapping the Electronic Structure of the Uranium (VI) Dinitride Molecule, UN. The Journal of Physical Chemistry. A. PMID 32700533 DOI: 10.1021/acs.jpca.0c03735  0.767
2020 Matthews DA, Cheng L, Harding ME, Lipparini F, Stopkowicz S, Jagau TC, Szalay PG, Gauss J, Stanton JF. Coupled-cluster techniques for computational chemistry: The CFOUR program package. The Journal of Chemical Physics. 152: 214108. PMID 32505146 DOI: 10.1063/5.0004837  0.757
2020 Zheng X, Liu J, Doumy G, Young L, Cheng L. Hetero-Site Double Core Ionization Energies with Sub-eV Accuracy from Delta-Coupled-Cluster Calculations. The Journal of Physical Chemistry. A. PMID 32255349 DOI: 10.1021/Acs.Jpca.0C00901  0.406
2019 Cheng L. 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. The Journal of Chemical Physics. 151: 104103. PMID 31521080 DOI: 10.1063/1.5113796  0.462
2019 Zheng X, Cheng L. On the Performance of Delta-Coupled-Cluster Methods for Calculations of Core-Ionization Energies of First-Row Elements. Journal of Chemical Theory and Computation. PMID 31365823 DOI: 10.1021/acs.jctc.9b00568  0.349
2019 Asthana A, Liu J, Cheng L. Exact two-component equation-of-motion coupled-cluster singles and doubles method using atomic mean-field spin-orbit integrals. The Journal of Chemical Physics. 150: 074102. PMID 30795663 DOI: 10.1063/1.5081715  0.81
2019 Liu J, Matthews D, Coriani S, Cheng L. Benchmark calculations of K-edge ionization energies for first-row elements using scalar-relativistic core-valence-separated equation-of-motion coupled-cluster methods. Journal of Chemical Theory and Computation. PMID 30702889 DOI: 10.1021/acs.jctc.8b01160  0.352
2019 Nguyen DT, Steimle TC, Linton C, Cheng L. Optical Stark and Zeeman Spectroscopy of Thorium Fluoride, ThF, and Thorium Chloride, ThCl. The Journal of Physical Chemistry. A. PMID 30668099 DOI: 10.1021/Acs.Jpca.8B11853  0.319
2018 Liu J, Asthana A, Cheng L, Mukherjee D. Unitary coupled-cluster based self-consistent polarization propagator theory: A third-order formulation and pilot applications. The Journal of Chemical Physics. 148: 244110. PMID 29960360 DOI: 10.1063/1.5030344  0.785
2018 Liu J, Cheng L. An atomic mean-field spin-orbit approach within exact two-component theory for a non-perturbative treatment of spin-orbit coupling. The Journal of Chemical Physics. 148: 144108. PMID 29655325 DOI: 10.1063/1.5023750  0.476
2018 Myhre RH, Wolf TJA, Cheng L, Nandi S, Coriani S, Gühr M, Koch H. A theoretical and experimental benchmark study of core-excited states in nitrogen. The Journal of Chemical Physics. 148: 064106. PMID 29448773 DOI: 10.1063/1.5011148  0.375
2018 Cheng L, Wang F, Stanton JF, Gauss J. Perturbative treatment of spin-orbit-coupling within spin-free exact two-component theory using equation-of-motion coupled-cluster methods. The Journal of Chemical Physics. 148: 044108. PMID 29390840 DOI: 10.1063/1.5012041  0.742
2018 Liu J, Shen Y, Asthana A, Cheng L. Two-component relativistic coupled-cluster methods using mean-field spin-orbit integrals. The Journal of Chemical Physics. 148: 034106. PMID 29352798 DOI: 10.1063/1.5009177  0.805
2017 Weichman ML, Cheng L, Kim JB, Stanton JF, Neumark DM. 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. The Journal of Chemical Physics. 146: 224309. PMID 29166074 DOI: 10.1063/1.4984963  0.558
2017 Steimle T, Kokkin DL, Linton C, Cheng L. Characterization of the [18.28]0(-)-a(3)Δ1 (0,0) band of tantalum nitride, TaN. The Journal of Chemical Physics. 147: 154304. PMID 29055301 DOI: 10.1063/1.5000837  0.309
2017 Zhang R, Yu Y, Steimle TC, Cheng L. The electric dipole moments in the ground states of gold oxide, AuO, and gold sulfide, AuS. The Journal of Chemical Physics. 146: 064307. PMID 28201899 DOI: 10.1063/1.4975816  0.301
2017 Cheng L, Gauss J, Ruscic B, Armentrout PB, Stanton JF. Bond dissociation energies for diatomic molecules containing 3d transition metals: Benchmark scalar-relativistic coupled-cluster calculations for twenty molecules. Journal of Chemical Theory and Computation. PMID 28080054 DOI: 10.1021/Acs.Jctc.6B00970  0.629
2015 Zhang X, Sander SP, Cheng L, Thimmakondu VS, Stanton JF. Matrix-Isolated Infrared Absorption Spectrum of CH2IOO Radical. The Journal of Physical Chemistry. A. PMID 26695757 DOI: 10.1016/j.cplett.2016.05.060  0.421
2015 Cheng L. Benchmark calculations on the nuclear quadrupole-coupling parameters for open-shell molecules using non-relativistic and scalar-relativistic coupled-cluster methods. The Journal of Chemical Physics. 143: 064301. PMID 26277132 DOI: 10.1063/1.4928054  0.48
2015 Cheng L, Gauss J, Stanton JF. Relativistic coupled-cluster calculations on XeF6: Delicate interplay between electron-correlation and basis-set effects. The Journal of Chemical Physics. 142: 224309. PMID 26071712 DOI: 10.1063/1.4922112  0.649
2015 Southworth SH, Wehlitz R, Picón A, Lehmann CS, Cheng L, Stanton JF. Inner-shell photoionization and core-hole decay of Xe and XeF2. The Journal of Chemical Physics. 142: 224302. PMID 26071705 DOI: 10.1063/1.4922208  0.448
2014 Cheng L, Gauss J. Perturbative treatment of spin-orbit coupling within spin-free exact two-component theory. The Journal of Chemical Physics. 141: 164107. PMID 25362272 DOI: 10.1063/1.4897254  0.601
2013 Cheng L, Stopkowicz S, Gauss J. Spin-free Dirac-Coulomb calculations augmented with a perturbative treatment of spin-orbit effects at the Hartree-Fock level. The Journal of Chemical Physics. 139: 214114. PMID 24320371 DOI: 10.1063/1.4832739  0.798
2013 Wang F, Steimle TC, Adam AG, Cheng L, Stanton JF. The pure rotational spectrum of ruthenium monocarbide, RuC, and relativistic ab initio predictions. The Journal of Chemical Physics. 139: 174318. PMID 24206309 DOI: 10.1063/1.4828458  0.622
2013 Cheng L, Gauss J, Stanton JF. Treatment of scalar-relativistic effects on nuclear magnetic shieldings using a spin-free exact-two-component approach. The Journal of Chemical Physics. 139: 054105. PMID 23927241 DOI: 10.1063/1.4816130  0.697
2013 Le A, Steimle TC, Morse MD, Garcia MA, Cheng L, Stanton JF. Hyperfine interactions and electric dipole moments in the [16.0]1.5(v = 6), [16.0]3.5(v = 7), and X2Δ(5/2) states of iridium monosilicide, IrSi. The Journal of Physical Chemistry. A. 117: 13292-302. PMID 23815391 DOI: 10.1021/Jp404950P  0.495
2013 Haunschild R, Cheng L, Mukherjee D, Klopper W. Communication: Extension of a universal explicit electron correlation correction to general complete active spaces. The Journal of Chemical Physics. 138: 211101. PMID 23758350 DOI: 10.1063/1.4810748  0.495
2012 Cheng L, Stopkowicz S, Stanton JF, Gauss J. The route to high accuracy in ab initio calculations of Cu quadrupole-coupling constants. The Journal of Chemical Physics. 137: 224302. PMID 23248998 DOI: 10.1063/1.4767767  0.806
2012 Puzzarini C, Cazzoli G, López JC, Alonso JL, Baldacci A, Baldan A, Stopkowicz S, Cheng L, Gauss J. Rotational spectra of rare isotopic species of fluoroiodomethane: determination of the equilibrium structure from rotational spectroscopy and quantum-chemical calculations. The Journal of Chemical Physics. 137: 024310. PMID 22803539 DOI: 10.1063/1.4731284  0.773
2012 Mao S, Cheng L, Liu W, Mukherjee D. A spin-adapted size-extensive state-specific multi-reference perturbation theory with various partitioning schemes. II. Molecular applications. The Journal of Chemical Physics. 136: 024106. PMID 22260563 DOI: 10.1063/1.3672085  0.717
2012 Mao S, Cheng L, Liu W, Mukherjee D. A spin-adapted size-extensive state-specific multi-reference perturbation theory. I. Formal developments. The Journal of Chemical Physics. 136: 024105. PMID 22260562 DOI: 10.1063/1.3672083  0.71
2011 Cheng L, Gauss J. Analytic second derivatives for the spin-free exact two-component theory. The Journal of Chemical Physics. 135: 244104. PMID 22225141 DOI: 10.1063/1.3667202  0.602
2011 Schwalbach W, Stopkowicz S, Cheng L, Gauss J. Direct perturbation theory in terms of energy derivatives: scalar-relativistic treatment up to sixth order. The Journal of Chemical Physics. 135: 194114. PMID 22112073 DOI: 10.1063/1.3659316  0.783
2011 Cheng L, Gauss J. Analytic energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian. The Journal of Chemical Physics. 135: 084114. PMID 21895166 DOI: 10.1063/1.3624397  0.616
2011 Cheng L, Gauss J. Analytical evaluation of first-order electrical properties based on the spin-free Dirac-Coulomb Hamiltonian. The Journal of Chemical Physics. 134: 244112. PMID 21721617 DOI: 10.1063/1.3601056  0.644
2011 Puzzarini C, Cazzoli G, López JC, Alonso JL, Baldacci A, Baldan A, Stopkowicz S, Cheng L, Gauss J. Spectroscopic investigation of fluoroiodomethane, CH2FI: Fourier-transform microwave and millimeter-/submillimeter-wave spectroscopy and quantum-chemical calculations. The Journal of Chemical Physics. 134: 174312. PMID 21548692 DOI: 10.1063/1.3583498  0.793
2009 Cheng L, Xiao Y, Liu W. Four-component relativistic theory for nuclear magnetic shielding: magnetically balanced gauge-including atomic orbitals. The Journal of Chemical Physics. 131: 244113. PMID 20059060 DOI: 10.1063/1.3283036  0.613
2009 Sun Q, Liu W, Xiao Y, Cheng L. Exact two-component relativistic theory for nuclear magnetic resonance parameters. The Journal of Chemical Physics. 131: 081101. PMID 19725601 DOI: 10.1063/1.3216471  0.559
2009 Cheng L, Xiao Y, Liu W. Publisher's Note: "Four-component relativistic theory for NMR parameters: unified formulation and numerical assessment of different approaches" [J. Chem. Phys. 130, 144102 (2009)]. The Journal of Chemical Physics. 131: 019902. PMID 19586128 DOI: 10.1063/1.3171932  0.563
2009 Cheng L, Xiao Y, Liu W. Four-component relativistic theory for NMR parameters: unified formulation and numerical assessment of different approaches. The Journal of Chemical Physics. 130: 144102. PMID 19368424 DOI: 10.1063/1.3110602  0.674
2007 Peng D, Liu W, Xiao Y, Cheng L. Making four- and two-component relativistic density functional methods fully equivalent based on the idea of "from atoms to molecule". The Journal of Chemical Physics. 127: 104106. PMID 17867736 DOI: 10.1063/1.2772856  0.593
2007 Xiao Y, Liu W, Cheng L, Peng D. Four-component relativistic theory for nuclear magnetic shielding constants: critical assessments of different approaches. The Journal of Chemical Physics. 126: 214101. PMID 17567184 DOI: 10.1063/1.2736702  0.592
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