Cheng Lan
Titel
Zitiert von
Zitiert von
Jahr
Making four-and two-component relativistic density functional methods fully equivalent based on the idea of “from atoms to molecule”
D Peng, W Liu, Y Xiao, L Cheng
The Journal of chemical physics 127 (10), 104106, 2007
1562007
Analytic energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian
L Cheng, J Gauss
The Journal of chemical physics 135 (8), 084114, 2011
962011
The Simplest Criegee Intermediate (H2CO–O): Isotopic Spectroscopy, Equilibrium Structure, and Possible Formation from Atmospheric Lightning
MC McCarthy, L Cheng, KN Crabtree, O Martinez Jr, TL Nguyen, ...
The Journal of Physical Chemistry Letters 4 (23), 4133-4139, 2013
852013
Four-component relativistic theory for nuclear magnetic shielding constants: critical assessments of different approaches
Y Xiao, W Liu, L Cheng, D Peng
The Journal of chemical physics 126 (21), 214101, 2007
702007
Four-component relativistic theory for nuclear magnetic shielding: Magnetically balanced gauge-including atomic orbitals
L Cheng, Y Xiao, W Liu
The Journal of chemical physics 131 (24), 244113, 2009
612009
Bond dissociation energies for diatomic molecules containing 3d transition metals: benchmark scalar-relativistic coupled-cluster calculations for 20 molecules
L Cheng, J Gauss, B Ruscic, PB Armentrout, JF Stanton
Journal of chemical theory and computation 13 (3), 1044-1056, 2017
552017
Four-component relativistic theory for NMR parameters: Unified formulation and numerical assessment of different approaches
L Cheng, Y Xiao, W Liu
The Journal of chemical physics 130 (14), 144102, 2009
542009
Exact two-component relativistic theory for nuclear magnetic resonance parameters
Q Sun, W Liu, Y Xiao, L Cheng
The Journal of chemical physics 131 (8), 081101, 2009
492009
A spin-adapted size-extensive state-specific multi-reference perturbation theory. I. Formal developments
S Mao, L Cheng, W Liu, D Mukherjee
The Journal of chemical physics 136 (2), 024105, 2012
422012
A spin-adapted size-extensive state-specific multi-reference perturbation theory with various partitioning schemes. II. Molecular applications
S Mao, L Cheng, W Liu, D Mukherjee
The Journal of Chemical Physics 136 (2), 024106, 2012
372012
Analytical evaluation of first-order electrical properties based on the spin-free Dirac-Coulomb Hamiltonian
L Cheng, J Gauss
The Journal of chemical physics 134 (24), 244112, 2011
352011
Treatment of scalar-relativistic effects on nuclear magnetic shieldings using a spin-free exact-two-component approach
L Cheng, J Gauss, JF Stanton
The Journal of Chemical Physics 139 (5), 054105, 2013
262013
Analytic second derivatives for the spin-free exact two-component theory
L Cheng, J Gauss
The Journal of chemical physics 135 (24), 244104, 2011
262011
Rotational spectra of rare isotopic species of fluoroiodomethane: Determination of the equilibrium structure from rotational spectroscopy and quantum-chemical calculations
C Puzzarini, G Cazzoli, JC López, JL Alonso, A Baldacci, A Baldan, ...
The Journal of chemical physics 137 (2), 024310, 2012
252012
Spectroscopic investigation of fluoroiodomethane, CH2FI: Fourier-transform microwave and millimeter-/submillimeter-wave spectroscopy and quantum-chemical …
C Puzzarini, G Cazzoli, JC López, JL Alonso, A Baldacci, A Baldan, ...
The Journal of chemical physics 134 (17), 174312, 2011
252011
An atomic mean-field spin-orbit approach within exact two-component theory for a non-perturbative treatment of spin-orbit coupling
J Liu, L Cheng
The Journal of chemical physics 148 (14), 144108, 2018
242018
Analytic energy derivatives in relativistic quantum chemistry
L Cheng, S Stopkowicz, J Gauss
International Journal of Quantum Chemistry 114 (17), 1108-1127, 2014
242014
Benchmark calculations of K-edge ionization energies for first-row elements using scalar-relativistic core–valence-separated equation-of-motion coupled-cluster methods
J Liu, D Matthews, S Coriani, L Cheng
Journal of chemical theory and computation 15 (3), 1642-1651, 2019
232019
Coupled-cluster techniques for computational chemistry: The CFOUR program package
DA Matthews, L Cheng, ME Harding, F Lipparini, S Stopkowicz, TC Jagau, ...
The Journal of Chemical Physics 152 (21), 214108, 2020
212020
A theoretical and experimental benchmark study of core-excited states in nitrogen
RH Myhre, TJA Wolf, L Cheng, S Nandi, S Coriani, M Gühr, H Koch
The Journal of chemical physics 148 (6), 064106, 2018
182018
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