45 results on '"Cheng Lan"'
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2. Analytic gradients for relativistic exact-two-component equation-of-motion coupled-cluster singles and doubles method
3. X-ray induced electron and ion fragmentation dynamics in IBr
4. Geometry optimizations with spinor-based relativistic coupled-cluster theory
5. Unitary coupled-cluster based self-consistent polarization propagator theory: A quadratic unitary coupled-cluster singles and doubles scheme
6. Limitations of perturbative coupled-cluster approximations for highly accurate investigations of Rb2+
7. Electronic structure of NdO via slow photoelectron velocity-map imaging spectroscopy of NdO---
8. Accurate prediction and measurement of vibronic branching ratios for laser cooling linear polyatomic molecules
9. Analytic evaluation of energy first derivatives for spin–orbit coupled-cluster singles and doubles augmented with noniterative triples method: General formulation and an implementation for first-order properties
10. Coupled-cluster techniques for computational chemistry: The CFOUR program package
11. 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
12. Coupled cluster study of the x-ray absorption spectra of formaldehyde derivatives at the oxygen, carbon, and fluorine K-edges
13. Exact two-component equation-of-motion coupled-cluster singles and doubles method using atomic mean-field spin-orbit integrals
14. Unitary coupled-cluster based self-consistent polarization propagator theory: A third-order formulation and pilot applications
15. An atomic mean-field spin-orbit approach within exact two-component theory for a non-perturbative treatment of spin-orbit coupling
16. A theoretical and experimental benchmark study of core-excited states in nitrogen
17. Perturbative treatment of spin-orbit-coupling within spin-free exact two-component theory using equation-of-motion coupled-cluster methods
18. Two-component relativistic coupled-cluster methods using mean-field spin-orbit integrals
19. Characterization of the [18.28]0−–a3Δ1 (0,0) band of tantalum nitride, TaN
20. The electric dipole moments in the ground states of gold oxide, AuO, and gold sulfide, AuS
21. Benchmark calculations on the nuclear quadrupole-coupling parameters for open-shell molecules using non-relativistic and scalar-relativistic coupled-cluster methods
22. Relativistic coupled-cluster calculations on XeF6: Delicate interplay between electron-correlation and basis-set effects
23. Inner-shell photoionization and core-hole decay of Xe and XeF2
24. Perturbative treatment of spin-orbit coupling within spin-free exact two-component theory
25. Spin-free Dirac-Coulomb calculations augmented with a perturbative treatment of spin-orbit effects at the Hartree-Fock level
26. The pure rotational spectrum of ruthenium monocarbide, RuC, and relativisticab initiopredictions
27. Treatment of scalar-relativistic effects on nuclear magnetic shieldings using a spin-free exact-two-component approach
28. Communication: Extension of a universal explicit electron correlation correction to general complete active spaces
29. The route to high accuracy inab initiocalculations of Cu quadrupole-coupling constants
30. Rotational spectra of rare isotopic species of fluoroiodomethane: Determination of the equilibrium structure from rotational spectroscopy and quantum-chemical calculations
31. Publisher's Note: “A spin-adapted size-extensive state-specific multi-reference perturbation theory. I. Formal developments” [J. Chem. Phys. 136, 024105 (2012)]
32. A spin-adapted size-extensive state-specific multi-reference perturbation theory with various partitioning schemes. II. Molecular applications
33. A spin-adapted size-extensive state-specific multi-reference perturbation theory. I. Formal developments
34. Analytic second derivatives for the spin-free exact two-component theory
35. Direct perturbation theory in terms of energy derivatives: Scalar-relativistic treatment up to sixth order
36. Analytic energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian
37. Analytical evaluation of first-order electrical properties based on the spin-free Dirac-Coulomb Hamiltonian
38. Spectroscopic investigation of fluoroiodomethane, CH2FI: Fourier-transform microwave and millimeter-/submillimeter-wave spectroscopy and quantum-chemical calculations
39. Four-component relativistic theory for nuclear magnetic shielding: Magnetically balanced gauge-including atomic orbitals
40. Exact two-component relativistic theory for nuclear magnetic resonance parameters
41. Publisher’s Note: “Four-component relativistic theory for NMR parameters: Unified formulation and numerical assessment of different approaches” [J. Chem. Phys. 130, 144102 (2009)]
42. Four-component relativistic theory for NMR parameters: Unified formulation and numerical assessment of different approaches
43. Making four- and two-component relativistic density functional methods fully equivalent based on the idea of “from atoms to molecule”
44. Four-component relativistic theory for nuclear magnetic shielding constants: Critical assessments of different approaches
45. A theoretical and experimental benchmark study of core-excited states in nitrogen
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