# Lan Cheng

## Assistant Professor

Remsen 327

410-516-5611

lcheng24@jhu.edu

Curriculum Vitae

Group/Lab Website

Google Scholar Profile

Lan Cheng is an assistant professor in theoretical and computational chemistry. His group carries out research on relativistic electron-structure theory and heavy-element chemistry.

Lan received his Ph.D. from Peking University (Professor Wenjian Liu). After graduation he worked as a postdoctoral fellow at Johannes-Gutenberg Universität Mainz (Professor Jürgen Gauss) and at the University of Texas at Austin (Professor John Stanton).

The Cheng group develops novel electronic-structure methods and applies them in chemical and spectroscopic studies. The ultimate goal in the area of electronic-structure theory is perhaps to have a set of quantum-chemical methods and computer programs that are generally applicable to the entire periodic table and to both ground and excited electronic states. Our present work focuses on the treatment of relativistic effects on molecular properties.

An accurate and efficient treatment of relativistic effects remains a challenging task for quantum-chemical calculations, while promising progress has occurred in the past a few decades leading to a hierarchy of relativistic quantum-mechanical approaches that systematically relates the non-relativistic world (Schrodinger equation) to the relativistic world (Dirac equation).

Our research group works on algorithms and computer programs for treating relativistic effects in computations of molecular energies and properties (electrical properties, magnetic properties, as well as spin-orbit-dependent parameters). Newly developed methods are applied to a variety of chemical and spectroscopic problems involving heavy elements (coinage metals, lanthanides, actinides, etc).

Displaying the 20 most recent publications. View the Google Scholar Profile for complete publications list.

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R Zhang, Y Yu, TC Steimle, L Cheng

The electric dipole moments in the ground states of gold oxide, AuO, and gold sulfide, AuS

**The Journal of Chemical Physics 146 (6), 064307, 2017 **

L Cheng, J Gauss, B Ruscic, PB Armentrout, JF 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, 2017 **

L Cheng

Ab Initio Calculations of Spin-Orbit Coupling for Heavy-Metal Containing Radicals

**71st International Symposium on Molecular Spectroscopy, 2016 **

T Ichino, L Cheng, JF Stanton

Equation-Of Coupled-Cluster Calculations of Photodetachment Cross Sections for Atomic Negative Ions across the Periodic Table

**71st International Symposium on Molecular Spectroscopy, 2016 **

X Zhang, SP Sander, L Cheng, VS Thimmakondu, JF Stanton

Matrix-Isolated Infrared Absorption Spectrum of CH2IOO Radical

**The Journal of Physical Chemistry A 120 (2), 260-265, 2016 **

JFS Xu Zhang, Stanley P. Sander, Lan Cheng, Venkatesan S. Thimmakondu

Matrix-isolated infrared absorption spectrum of CH2BrOO radical

**Chemical Physics Letters, 131-134, 2016 **

R Zhang, TC Steimle, L Cheng, JF Stanton

The permanent electric dipole moment of gold chloride, AuCl

**Molecular Physics 113 (15-16), 2073-2080, 2015 **

L Cheng

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 (6), 064301, 2015 **

SH Southworth, R Wehlitz, A Picón, CS Lehmann, L Cheng, JF Stanton

Inner-shell photoionization and core-hole decay of Xe and XeF2

**The Journal of chemical physics 142 (22), 224302, 2015 **

L Cheng, J Gauss, JF Stanton

Relativistic coupled-cluster calculations on XeF6: Delicate interplay between electron-correlation and basis-set effects

**The Journal of chemical physics 142 (22), 224309, 2015 **

L Cheng, J Gauss

Perturbative treatment of spin-orbit coupling within spin-free exact two-component theory

**The Journal of chemical physics 141 (16), 164107, 2014 **

L Cheng, S Stopkowicz, J Gauss

Analytic energy derivatives in relativistic quantum chemistry

**International Journal of Quantum Chemistry 114 (17), 1108-1127, 2014 **

L Cheng, S Stopkowicz, J Gauss

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 (21), 214114, 2013 **

MC McCarthy, L Cheng, KN Crabtree, O Martinez Jr, TL Nguyen, ...

The Simplest Criegee Intermediate (H2C O–O): Isotopic Spectroscopy, Equilibrium Structure, and Possible Formation from Atmospheric Lightning

**The Journal of Physical Chemistry Letters 4 (23), 4133-4139, 2013 **

F Wang, TC Steimle, AG Adam, L Cheng, JF Stanton

The pure rotational spectrum of ruthenium monocarbide, RuC, and relativistic ab initio predictions

**The Journal of chemical physics 139 (17), 174318, 2013 **

L Cheng, J Gauss, JF Stanton

Treatment of scalar-relativistic effects on nuclear magnetic shieldings using a spin-free exact-two-component approach

**The Journal of chemical physics 139 (5), 054105, 2013 **

A Le, TC Steimle, MD Morse, MA Garcia, L Cheng, JF 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

**The Journal of Physical Chemistry A 117 (50), 13292-13302, 2013 **

S Stopkowicz, L Cheng, ME Harding, C Puzzarini, J Gauss

The bromine nuclear quadrupole moment revisited

**Molecular Physics 111 (9-11), 1382-1389, 2013 **

R Haunschild, L Cheng, D Mukherjee, W Klopper

Communication: Extension of a universal explicit electron correlation correction to general complete active spaces

**The Journal of chemical physics 138 (21), 211101, 2013 **

A Sen, L Cheng, D Mukherjee

Benchmark Studies of Spectroscopic Parameters for Hydrogen Halide Series via Scalar Relativistic State-Specific Multireference Perturbation Theory

**Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure ..., 2013 **