33 results on '"Martin, Jan M. L."'
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2. Prototypical π–π dimers re-examined by means of high-level CCSDT(Q) composite ab initio methods
3. Do CCSD and approximate CCSD-F12 variants converge to the same basis set limits? The case of atomization energies
4. The aug-cc-pVnZ-F12 basis set family: Correlation consistent basis sets for explicitly correlated benchmark calculations on anions and noncovalent complexes
5. Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?
6. Comment on “Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0” [J. Chem. Phys. 136, 174103 (2012)]
7. Comment on “Revised electron affinity of SF6 from kinetic data” [J. Chem. Phys. 136, 121102 (2012)]
8. Explicitly correlated Wn theory: W1-F12 and W2-F12
9. Basis set convergence of explicitly correlated double-hybrid density functional theory calculations
10. Performance of W4 theory for spectroscopic constants and electrical properties of small molecules
11. Basis set convergence of post-CCSD contributions to molecular atomization energies
12. The lowest singlet-triplet excitation energy of BN: A converged coupled cluster perspective
13. W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions
14. Development of density functionals for thermochemical kinetics
15. W3 theory: Robust computational thermochemistry in the kJ/mol accuracy range
16. From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia
17. The role of the basis set: Assessing density functional theory
18. Fully ab initio atomization energy of benzene via Weizmann-2 theory
19. Assessment of W1 and W2 theories for the computation of electron affinities, ionization potentials, heats of formation, and proton affinities
20. Correlation consistent valence basis sets for use with the Stuttgart–Dresden–Bonn relativistic effective core potentials: The atoms Ga–Kr and In–Xe
21. Thermochemical analysis of core correlation and scalar relativistic effects on molecular atomization energies
22. Anharmonic force field and vibrational frequencies of tetrafluoromethane (CF4) and tetrafluorosilane (SiF4)
23. Towards standard methods for benchmark quality ab initio thermochemistry—W1 and W2 theory
24. Basis set convergence study of the atomization energy, geometry, and anharmonic force field of SO2: The importance of inner polarization functions
25. A purely ab initio spectroscopic quality quartic force field for acetylene
26. Benchmark quality total atomization energies of small polyatomic molecules
27. Is there evidence for detection of cyclic C4 in IR spectra? An accurate ab initio computed quartic force field
28. The anharmonic force field of ethylene, C2H4, by means of accurate ab initio calculations
29. Accurate ab initio total atomization energies of the Cn clusters (n=2–10)
30. An accurate ab initio quartic force field and vibrational frequencies for CH4 and isotopomers
31. Abinitiostudy of the molecules BC and B2C
32. On the performance of correlation consistent basis sets for the calculation of total atomization energies, geometries, and harmonic frequencies
33. Pulsed laser evaporation of boron/carbon pellets: Infrared spectra and quantum chemical structures and frequencies for BC2
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