Lan Cheng

Lan Cheng

Assistant Professor

Remsen 327
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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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

L Cheng, S Stopkowicz, JF Stanton, J Gauss
The route to high accuracy in ab initio calculations of Cu quadrupole-coupling constants
The Journal of chemical physics 137 (22), 224302, 2012