35 results on '"Klopper, Wim"'
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2. Explicitly-correlated ring-coupled-cluster-doubles theory: Including exchange for computations on closed-shell systems
3. Accurate computations of the structures and binding energies of the imidazole[formula omitted]benzene and pyrrole[formula omitted]benzene complexes
4. Calculation of the two-electron Darwin term using explicitly correlated wave functions
5. A universal explicit electron correlation correction applied to Mukherjee’s multi-reference perturbation theory
6. Spin flipping in ring-coupled-cluster-doubles theory
7. Interference-corrected explicitly-correlated second-order perturbation theory
8. Genetic algorithm density functional theory study of crown ether–dibenzylammonium [2]pseudorotaxanes
9. The phenyl + phenyl reaction as pathway to benzynes: An experimental and theoretical study
10. Interaction of the alcohol molecules methanol and ethanol with single-walled carbon nanotubes – A computational study
11. Atomization energies from coupled-cluster calculations augmented with explicitly-correlated perturbation theory
12. The geminal basis in explicitly correlated wave functions
13. Thermochemistry of the [formula omitted] association reaction and enthalpy of formation of [formula omitted]: A quantum chemical study
14. Accurate ab initio computation of thermochemical data for C 3H x[formula omitted] species
15. Theoretical investigation of equilibrium and transition state structures, binding energies and barrier heights of water-encapsulated open-cage [59]fullerenone complexes
16. A diagonal orbital-invariant explicitly-correlated coupled-cluster method
17. Ab initio calculation of proton barrier and binding energy of the (H 2O)OH − complex
18. Computation of two-electron Gaussian integrals for wave functions including the correlation factor r12exp(− γr122)
19. Theoretical study of electron correlation and relativistic effects on spectroscopic constants of hydrogen halides HX (X=F, Cl, Br, I)
20. The barrier to linearity of hydrogen sulphide
21. Basis-set convergence of the two-electron Darwin term
22. Basis-set convergence of the energy in molecular Hartree–Fock calculations
23. Parity-violating interaction in H 2O 2 calculated from density-functional theory
24. Electron correlation, molecular properties and relativity – A tribute to Werner Kutzelnigg
25. Comment on ‘A theoretical study of nanoporous organic molecules for hydrogen storage’ [Micropor. Mesopor. Mater. 89 (2006) 138]
26. Gaussian basis sets and the nuclear cusp problem
27. Orbital-invariant formulation of the MP2-R12 method
28. CC-R12, a correlation cusp corrected coupled-cluster method with a pilot application to the Be 2 potential curve
29. CID and CEPA calculations with linear r12 terms
30. Møller-plesset calculations taking care of the correlation CUSP
31. Basis-set convergence in correlated calculations on Ne, N 2, and H 2O
32. Basis set limit value for the static dipole polarizability of beryllium
33. Towards the accurate computation of properties of transition metal compounds: the binding energy of ferrocene
34. A new ab initio based six-dimensional semi-empirical pair interaction potential for HF
35. Two-dimensional model treatment of torsional motions in the water trimer
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