# Curriculum vitae of Lan Cheng

**Lan Cheng**

Department of Chemistry, Phone: (1)-410-516-5611

The Johns Hopkins University, Email: lcheng24@jhu.edu

Baltimore, Maryland, USA.

# Working experience

- Assistant Professor, The Johns Hopkins University (since Jan. 2016)
- Postdoctoral researcher, University of Texas at Austin (Nov. 2011 – Dec. 2015) Adviser: Professor John F. Stanton

- Postdoctoral researcher, University of Mainz (Oct. 2009 – Oct. 2011) Adviser: Professor Jürgen Gauss

- Research assistant, Tsinghua University (Sept. 2001 – Jun. 2004) Adviser: Professor Yadong Li

# Education

- Ph.D. in Theoretical Chemistry, Peking University (Jul. 2009) Thesis: Four-component relativistic theory for NMR parameters Adviser: Professor Wenjian Liu

- B.S. in Chemistry, Tsinghua University (Jul. 2001)

# Research interests

**Electronic structure theory**

– – Relativistic quantum chemistry

– – Excited-state theories

**Computational chemistry and spectroscopy**

– – Heavy-element chemistry

– – X-ray spectroscopy and dynamics

# Publications:

__Peer-reviewed journal papers prior to JHU:__

__Peer-reviewed journal papers prior to JHU:__

- 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). - 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). __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).- 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). __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).- 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 CH_{2}FI guided by quantum-chemical calculations”, J. Chem. Phys.**134**, 174312 (2011). __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).__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).- 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). __L. Cheng__and J. Gauss, “Analytic second derivatives for the spin-free exact two-component theory”, J. Chem. Phys,**135**, 244104 (2011).- 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). - 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). - 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). __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).- S. Stopkowicz,
__L. Cheng__, M. E. Harding, C. Puzzarini, and J. Gauss, “The bromine nuclear quadrupole moment revisited”, Mol. Phys.**111**, 1382 (2013). - 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). - 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 X^{2}Δ_{5/2 }states of iridium monosilicide, IrSi”, J. Phys. Chem. A,**117**, 13292 (2013). __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).- 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). __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).- 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 (H_{2}C=O-O): Isotopic spectroscopy, equilibrium structure, and possible formation from atmospheric lightning”, J. Phys. Chem. Lett.**4**, 4133 (2013). __L. Cheng__, S. Stopkowicz, and J. Gauss, “Review: Analytic energy derivatives in relativistic quantum chemistry”, Int. J. Quant. Chem.**114**,1108 (2014).__L. Cheng__and J. Gauss, “Perturbative treatment of spin-orbit coupling within spin-free exact two-component theory”, J. Chem. Phys.**141**, 164107 (2014).- R. Zhang, T. C. Steimle,
__L. Cheng__and J. F. Stanton, “Permanent electric dipole moment of gold chloride, AuCl”, Mol. Phys.,**113,**2073 (2015). - 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 XeF_{2}”, J. Chem. Phys.**142**, 224302 (2015). __L. Cheng__, J. Gauss, and J. F. Stanton, “Relativistic coupled-cluster calculations on XeF_{6}: Delicate interplay between electron-correlation and basis-set effects”, J. Chem. Phys.**142**, 224309 (2015).__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).- X. Zhang, S. P. Sander,
__L. Cheng__, V. S. Thimmakondu, and J. F. Stanton, “Matrix-isolated infrared absorption spectrum of CH_{2}BrOO radical”, Chemical Physics Letters**657**, 131, (2016). - X. Zhang, S. P. Sander,
__L. Cheng__, V. S. Thimmakondu, and J. F. Stanton, “Matrix-isolated infrared absorption spectrum of CH_{2}IOO radical”, The Journal of Physical Chemistry A**120**, 260, (2016). __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”, Journal of Chemical Theory and Computation**13**, 1044-1056 (2017).- 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). __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).

__Peer-reviewed journal papers at JHU__

- 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). - T. C. Steimle, D. L. Kokkin, C. Linton, and
__L. Cheng__, “Characterization of the [18.28] 0^{–}–*a*^{3}D_{1}(0,0) Band of Tantalum Nitride, TaN”, J. Chem. Phys.**147**, 154304 (2017). - M. Gawrilow, H. Beckers, S. Riedel, and
__L. Cheng__, “Matrix-Isolation and quantum-chemical analysis of the C_{3v}conformer of XeF_{6}, XeOF_{4}, and their acetonitrile adducts”, J. Phys. Chem. A**122**, 119-129 (2018). - 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). - 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). - J. Liu,
__L. Cheng__, “An atomic mean-field spin-orbit approach within exact two-component theory for a non-perturbative treatment of spin-orbit”, J. Chem. Phys.**148**, 144108 (2018). - 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). - 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). - 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 Comp. (2019) DOI: 10.1021/acs.jctc.8b01160. - 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 (2019) DOI: 10.1021/acs.jpca.8b11853. - Y. Zhou, K. B. Kg,
__L. Cheng__, D. N. Gresh, R. W. Field, J. Ye, E. A. Cornell, “Visible and ultraviolet laser spectroscopy of ThF”, J. Mol. Spect. Accepted (2019). - 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. submitted (2019). - F. Frati, F. de Be 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. submitted (2019). - 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__, submitted (2019).

__Book chapter(s)__

__Book chapter(s)__

- A. Sen,
__L. Cheng__, and D. Mukherjee, “Benchmark studies of spectroscopic parameters for hydrogen halide series via scalar-relativistic state-specific multireference perturbation theory”, in*Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity*, Edited by S. K. Ghosh and P. K. Chattaraj, CRC Press (2012).

# Presentations:

__Invited talks (including invitations to future meetings in 2019)__

__Invited talks (including invitations to future meetings in 2019)__

- “Cost-effective relativistic approaches for coupled-cluster methods”, Coupled-cluster theory and related techniques, a satellite symposium of 14th ICQC, Boulder, CO, USA (2012).
- “Cost-effective relativistic approaches based on spin separation”, The VIIIth Congress of the International Society of Theoretical Chemical Physics, ISTCP-VIII, Budapest, Hungary (2013).
- “Relativistic exact two-component coupled-cluster calculations of molecular properties”, New Developments in Coupled-Cluster Theory, Telluride, CO, USA (2015).
- “Analytic derivative theory for spin-free exact two-component theory: Spin-orbit coupling and local approximation to block diagonalization”, The IXth Congress of the International Society of Theoretical Chemical Physics, ISTCP-IX, Grand Forks, ND, USA (2016).
- “Scalar relativistic equation-of-motion coupled-cluster calculations of core ionized/excited states”, The 57th Sanibel Symposium, St. Simons Island, FL, USA (2017).
- “Relativistic two-component coupled-cluster methods using mean-field spin-orbit integrals”, New Developments in Coupled-Cluster Theory, Telluride, CO, USA (2017).
- “Accurate calculations of spin-orbit coupling in metal-containing molecules”, Spectroscopy and Dynamics on Multiple Potential Energy Surfaces, Telluride, CO, USA (2018).
- New Frontiers in Electron Correlation, Telluride, CO, USA (2019).
- Molecular Quantum Mechanics, Heidelberg, Germany (2019).
- New Developments in Coupled-Cluster Theory, Telluride, CO (2019).

__Seminar presentations and c____ontributing conference talks__

__Seminar presentations and c__

__ontributing conference talks__

- “Four-component relativistic theory for NMR parameters”, Chinese National Conference of Computational Chemistry, Nanjing University, China (2008).
- “Unitary coupled-cluster linear response theory: Molecular applications for energy differences”, Theoretical Chemistry Seminar, University of Heidelberg, Germany (2010).
- “Analytic energy gradients in relativistic quantum chemistry: application of exact-two-component theory”, 15th European Seminar on Computational Methods in Quantum Chemistry, Oscarsborg Fortress, Norway (2011).
- “Relativistic theory for chemical shieldings: A spin-free exact two-component theory”, Southwest theoretical chemistry conference, Texas A&M University, TX, USA (2012).
- “Recent advances in relativistic quantum chemistry”, Chemistry Seminar, Tsinghua University, China (2014).
- “Ab initio calculation for the spin-orbit splittings of the nitrate radical (NO
_{3})”, 69^{th}International Symposium on Molecular Spectroscopy, Champaign-Urbana, Illinois, (2014). - “High-accuracy ab initio calculation of metal quadrupole-coupling parameters”, 69
^{th}International Symposium on Molecular Spectroscopy, Champaign-Urbana, Illinois, (2014). - “Relativity throughout the periodic table”, Chemistry Seminar, Johns Hopkins University, MD, USA (2014).
- “Ab initio calculation on the photoelectron spectrum of methoxide”, 70
^{th}International Symposium on Molecular Spectroscopy, Champaign-Urbana, Illinois, (2015). - “New estimate of the copper nuclear quadrupole moment”, 70
^{th}International Symposium on Molecular Spectroscopy, Champaign-Urbana, Illinois, (2015). - “Ab initio calculations of spin-orbit splittings for metal-containing radicals ”, 71
^{th}International Symposium on Molecular Spectroscopy, Champaign-Urbana, Illinois, (2016). - “Exact two-component coupled-cluster calculations of molecular properties”, Special Seminar at the Center for Computational Quantum Chemistry, University of Georgia, Athens, GA, USA (2016).
- “Ab initio calculation equation-of-motion coupled cluster calculations of core ionized/excited states”, 72
^{th}International Symposium on Molecular Spectroscopy, Champaign-Urbana, Illinois, (2017). - “Ab initio calculations of infrared spectra of XeF
_{6}: Isotope shifts and anharmonic contributions”, 72^{th}International Symposium on Molecular Spectroscopy, Champaign-Urbana, Illinois, (2017). - “Relativity Throughout the Periodic Table”, Chemistry seminar, Bowdoin College, Brunswick, ME, USA (2017).
- “Relativity Throughout the Periodic Table”, Physical Chemistry Seminar, Arizona State University, Tempe, AZ, USA (2018).
- “Relativistic Quantum Chemistry and applications to actinide-containing molecules”, Physical Chemistry Seminar, Florida State University, Tallahassee, FL, USA (2019).
- “Relativistic Quantum Chemistry and applications to actinide-containing molecules”, Physical Chemistry Seminar, Wesleyan University, Middletown, CT, USA (2019).
- “Towards Accurate Calculations for the Electronic Structure of Core-Ionized and Excited States”, Argonne National Laboratory, Lemont, IL , USA (2019).