Lan Cheng

发表

Coupled cluster study of the x-ray absorption spectra of formaldehyde derivatives at the oxygen, carbon, and fluorine K-edges

Javier Cerezo, S. Coriani, F. D. de Groot, 2019, The Journal of Chemical Physics.

An analysis of the performance of coupled cluster methods for K-edge core excitations and ionizations using standard basis sets

D. Matthews, H. Koch, S. Coriani, 2019, State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More.

Unitary coupled-cluster based self-consistent polarization propagator theory: A third-order formulation and pilot applications.

D. Mukherjee, Lan Cheng, Junzi Liu, 2018, The Journal of chemical physics.

Direct perturbation theory in terms of energy derivatives: scalar-relativistic treatment up to sixth order.

J. Gauss, Lan Cheng, W. Schwalbach, 2011, The Journal of chemical physics.

A theoretical and experimental benchmark study of core-excited states in nitrogen.

H. Koch, T. Wolf, S. Coriani, 2018, The Journal of chemical physics.

Benchmark Calculations of K-Edge Ionization Energies for First-Row Elements Using Scalar-Relativistic Core-Valence-Separated Equation-of-Motion Coupled-Cluster Methods.

D. Matthews, S. Coriani, Lan Cheng, 2019, Journal of chemical theory and computation.

Perturbative treatment of spin-orbit-coupling within spin-free exact two-component theory using equation-of-motion coupled-cluster methods.

J. Gauss, J. Stanton, Fan Wang, 2018, The Journal of chemical physics.

Four-component relativistic theory for nuclear magnetic shielding constants: critical assessments of different approaches.

Wenjian Liu, Yunlong Xiao, Lan Cheng, 2007, The Journal of chemical physics.

Inner-shell excitation in the YbF molecule and its impact on laser cooling

T. Steimle, M. Tarbutt, Chi Zhang, 2022, Journal of Molecular Spectroscopy.

Exact two-component relativistic theory for nuclear magnetic resonance parameters.

Wenjian Liu, Yunlong Xiao, Qiming Sun, 2009, The Journal of chemical physics.

Vibronic branching ratios for nearly-closed rapid photon cycling of SrOH

J. Doyle, Z. Lasner, Lan Cheng, 2022, 2205.11381.

Vibronic branching ratios for nearly closed rapid photon cycling of SrOH

J. Doyle, Z. Lasner, Lan Cheng, 2022, Physical Review A.

High-accuracy Rb2+ interaction potentials based on coupled-cluster calculations

A. Köhn, Lan Cheng, J. Schnabel, 2022, Physical Review A.

Relativistic exact two-component coupled-cluster calculations of electronic g-factors for heavy-atom-containing molecules pertinent to search of new physics

Lan Cheng, 2022, Molecular Physics.

Route to Chemical Accuracy for Computational Uranium Thermochemistry.

Lan Cheng, Chaoqun Zhang, 2022, Journal of chemical theory and computation.

Atomic Mean-Field Approach within Exact Two-Component Theory Based on the Dirac-Coulomb-Breit Hamiltonian.

Lan Cheng, Chaoqun Zhang, 2022, The journal of physical chemistry. A.

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

R. Haunschild, W. Klopper, D. Mukherjee, 2013, The Journal of chemical physics.

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

J. Stanton, A. Picón, S. Southworth, 2015, The Journal of chemical physics.

Optical Trapping of a Polyatomic Molecule in an ℓ-Type Parity Doublet State.

Andrew Winnicki, J. Doyle, L. Anderegg, 2022, Physical review letters.

Photoelectron spectroscopy of cryogenically cooled NiO 2 (cid:2) via slow photoelectron velocity-map imaging †

D. Neumark, Marissa L. Weichman, Jascha A. Lau, 2022 .

Electronic structure of NdO via slow photoelectron velocity-map imaging spectroscopy of NdO--.

D. Neumark, N. Shuman, A. Viggiano, 2021, The Journal of chemical physics.

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.

J. Stanton, T. Steimle, M. Morse, 2013, The journal of physical chemistry. A.

Mapping the Electronic Structure of the Uranium (VI) Dinitride Molecule, UN2.

Gaoxiang Liu, Sandra M. Ciborowski, Lan Cheng, 2020, The journal of physical chemistry. A.

Relativistic coupled‐cluster and equation‐of‐motion coupled‐cluster methods

Lan Cheng, Junzi Liu, 2021, WIREs Computational Molecular Science.

An atomic mean-field spin-orbit approach within exact two-component theory for a non-perturbative treatment of spin-orbit coupling.

Lan Cheng, Junzi Liu, 2018, The Journal of chemical physics.

Making four- and two-component relativistic density functional methods fully equivalent based on the idea of "from atoms to molecule".

Lan Cheng, Yunlong Xiao, Daoling Peng, 2007, The Journal of chemical physics.

Two-component relativistic coupled-cluster methods using mean-field spin-orbit integrals.

Yue Shen, Lan Cheng, Junzi Liu, 2018, The Journal of chemical physics.

Multiphoton Control of 6π Photocyclization via State-Dependent Reactant-Product Correlations.

A. Bragg, Lan Cheng, J. R. DeFrancisco, 2021, The journal of physical chemistry letters.

Spin-free Dirac-Coulomb calculations augmented with a perturbative treatment of spin-orbit effects at the Hartree-Fock level.

J. Gauss, Lan Cheng, S. Stopkowicz, 2013, The Journal of chemical physics.

Anion photoelectron spectroscopic and relativistic coupled-cluster studies of uranyl dichloride anion, UO2Cl2−

K. Bowen, Zhaoguo Zhu, Mary A Marshall, 2021, Journal of Molecular Spectroscopy.

Coupled-cluster techniques for computational chemistry: The CFOUR program package.

Lan Cheng, Michael E Harding, Devin A Matthews, 2020, The Journal of chemical physics.

Four-component relativistic theory for nuclear magnetic shielding: magnetically balanced gauge-including atomic orbitals.

Wenjian Liu, Yunlong Xiao, Lan Cheng, 2009, The Journal of chemical physics.

Four-component relativistic theory for NMR parameters: unified formulation and numerical assessment of different approaches.

Lan Cheng, Yunlong Xiao, Wenjian Liu, 2009, The Journal of chemical physics.

Accurate prediction and measurement of vibronic branching ratios for laser cooling linear polyatomic molecules.

J. Doyle, N. Vilas, B. Augenbraun, 2021, The Journal of chemical physics.

Branching Ratios, Radiative Lifetimes and Transition Dipole Moments for YbOH.

T. Steimle, J. Doyle, Anh T. Le, 2020, The journal of physical chemistry. A.

Characterization of the [18.28]0--a3Δ1 (0,0) band of tantalum nitride, TaN.

T. Steimle, C. Linton, Lan Cheng, 2017, The Journal of chemical physics.

Analytic energy derivatives in relativistic quantum chemistry

J. Gauss, Lan Cheng, S. Stopkowicz, 2014 .

Towards accurate prediction for laser-coolable molecules: relativistic coupled-cluster calculations for yttrium monoxide and prospects for improving its laser cooling efficiencies.

Shiqian Ding, Lan Cheng, Chaoqun Zhang, 2020, Physical chemistry chemical physics : PCCP.

Calculations of time-reversal-symmetry-violation sensitivity parameters based on analytic relativistic coupled-cluster gradient theory

Lan Cheng, Chaoqun Zhang, Xuechen Zheng, 2021, Physical Review A.

Benchmark calculations on the nuclear quadrupole-coupling parameters for open-shell molecules using non-relativistic and scalar-relativistic coupled-cluster methods.

Lan Cheng, 2015, The Journal of chemical physics.

The route to high accuracy in ab initio calculations of Cu quadrupole-coupling constants.

J. Gauss, J. Stanton, Lan Cheng, 2012, The Journal of chemical physics.

Unitary coupled-cluster based self-consistent polarization propagator theory: A quadratic unitary coupled-cluster singles and doubles scheme.

Lan Cheng, Junzi Liu, 2021, The Journal of chemical physics.

Quadratic Unitary Coupled-Cluster Singles and Doubles Scheme: Efficient Implementation, Benchmark Study, and Formulation of an Extended Version.

D. Matthews, Lan Cheng, Junzi Liu, 2022, Journal of chemical theory and computation.

Photoelectron Spectroscopic and ab Initio Computational Studies of the Anion, HThO.

Zhaoguo Zhu, Mary A Marshall, Lan Cheng, 2021, The journal of physical chemistry. A.

Anion photoelectron spectroscopic and relativistic coupled-cluster studies of uranyl dichloride anion, UO[formula omitted]Cl[formula omitted]

Zhaoguo Zhu, Mary A Marshall, Lan Cheng, 2021 .

Performance of an atomic mean-field spin–orbit approach within exact two-component theory for perturbative treatment of spin–orbit coupling

Lan Cheng, Chaoqun Zhang, 2020 .

Hetero-Site Double Core Ionization Energies with Sub-eV Accuracy from Delta-Coupled-Cluster Calculations.

G. Doumy, L. Young, Lan Cheng, 2020, The journal of physical chemistry. A.

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.

Lan Cheng, 2019, The Journal of chemical physics.

On the Performance of Delta-Coupled-Cluster Methods for Calculations of Core-Ionization Energies of First-Row Elements.

Lan Cheng, Xuechen Zheng, 2019, Journal of chemical theory and computation.

Optical Stark and Zeeman Spectroscopy of Thorium Fluoride (ThF) and Thorium Chloride (ThCl).

T. Steimle, C. Linton, Duc-Trung Nguyen, 2019, The journal of physical chemistry. A.

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. Stanton, D. Neumark, Marissa L. Weichman, 2017, The Journal of chemical physics.

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

T. Steimle, Yuanqin Yu, Lan Cheng, 2017, The Journal of chemical physics.

Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for 20 Molecules.

J. Gauss, J. Stanton, P. Armentrout, 2017, Journal of chemical theory and computation.

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

J. Gauss, J. Stanton, Lan Cheng, 2015, The Journal of chemical physics.

Matrix-Isolation and Quantum-Chemical Analysis of the C3v Conformer of XeF6, XeOF4, and Their Acetonitrile Adducts.

S. Riedel, H. Beckers, Lan Cheng, 2018, The journal of physical chemistry. A.

Analytic energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian.

Lan Cheng, Jürgen Gauss, J. Gauss, 2011, The Journal of chemical physics.

Matrix-Isolated Infrared Absorption Spectrum of CH2IOO Radical.

J. Stanton, S. Sander, Xu Zhang, 2016, The journal of physical chemistry. A.

Limitations of perturbative coupled-cluster approximations for highly accurate investigations of Rb2.

A. Köhn, Lan Cheng, J. Schnabel, 2021, The Journal of chemical physics.

Exact two-component equation-of-motion coupled-cluster singles and doubles method using atomic mean-field spin-orbit integrals.

Lan Cheng, Junzi Liu, Ayush Asthana, 2019, The Journal of chemical physics.

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

J. Gauss, Lan Cheng, 2014, The Journal of chemical physics.

Analytic second derivatives for the spin-free exact two-component theory.

J. Gauss, Lan Cheng, 2011, The Journal of chemical physics.

Analytical evaluation of first-order electrical properties based on the spin-free Dirac-Coulomb Hamiltonian.

J. Gauss, Lan Cheng, 2011, The Journal of chemical physics.

A spin-adapted size-extensive state-specific multi-reference perturbation theory with various partitioning schemes. II. Molecular applications.

Wenjian Liu, Shuneng Mao, D. Mukherjee, 2012, The Journal of chemical physics.

X-ray induced electron and ion fragmentation dynamics in IBr.

G. Doumy, P. Ho, L. Young, 2023, The Journal of chemical physics.

Matrix-isolated infrared absorption spectrum of CH 2 BrOO radical

J. Stanton, S. Sander, Xu Zhang, 2016 .

The permanent electric dipole moment of gold chloride, AuCl

J. Stanton, T. Steimle, Lan Cheng, 2015 .

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

J. Stanton, Oscar E. Martínez, M. McCarthy, 2013 .

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

J. Stanton, Fang Wang, T. Steimle, 2013, The Journal of chemical physics.

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

J. Gauss, J. Stanton, Lan Cheng, 2013, The Journal of chemical physics.

The bromine nuclear quadrupole moment revisited

J. Gauss, C. Puzzarini, M. Harding, 2013 .

Rotational spectra of rare isotopic species of fluoroiodomethane: determination of the equilibrium structure from rotational spectroscopy and quantum-chemical calculations.

J. Gauss, J. López, J. Alonso, 2012, The Journal of chemical physics.

A spin-adapted size-extensive state-specific multi-reference perturbation theory. I. Formal developments.

Wenjian Liu, Shuneng Mao, D. Mukherjee, 2012, The Journal of chemical physics.

Spectroscopic investigation of fluoroiodomethane, CH2FI: Fourier-transform microwave and millimeter-/submillimeter-wave spectroscopy and quantum-chemical calculations.

J. Gauss, J. López, J. Alonso, 2011, The Journal of chemical physics.

Probing the limits of optical cycling in a predissociative diatomic molecule

D. Neuhauser, T. Zelevinsky, D. Mitra, 2023, 2306.01184.

Publisher's Note: "Four-component relativistic theory for NMR parameters: unified formulation and numerical assessment of different approaches" [J. Chem. Phys. 130, 144102 (2009)].

Wenjian Liu, Yunlong Xiao, Lan Cheng, 2009, Journal of Chemical Physics.

DELTA-COUPLED-CLUSTER METHODS FOR ACCURATE CALCULATIONS OF CORE IONIZATION ENERGIES

Lan Cheng, Xuechen Zheng, 2019, Proceedings of the 74th International Symposium on Molecular Spectroscopy.

Intensity-Borrowing Mechanisms Pertinent to Laser Cooling of Linear Polyatomic Molecules.

N. Hutzler, Lan Cheng, Chaoqun Zhang, 2023, Journal of chemical theory and computation.

Probing the limits of optical cycling in a predissociative diatomic molecule

D. Neuhauser, T. Zelevinsky, D. Mitra, 2023, Physical Review Research.

Analytic energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian.

J. Gauss, Lan Cheng, 2011, The Journal of chemical physics.