List of publications
2011
- D. Sulzer, M. Olejniczak, R. Bast, T. Saue,
4-component relativistic magnetically induced current density using London atomic orbitals,
Phys. Chem. Chem. Phys., DOI:10.1039/C1CP22457C
[electronic version].
- R. Ramírez-Tagle, L. Alvarado-Soto, R. Arratia-Perez, R. Bast, L. Alvarez-Thon,
Probing the aromaticity of the [(HtAc)3(μ2-H)6], [(HtTh)3(μ2-H)6],+, and [(HtPa)3(μ2-H)6] clusters
J. Chem. Phys. 135, 104506 (2011).
- R. Bast, A. Koers, A. S. P. Gomes, M. Iliaš, P. Schwerdtfeger, T. Saue,
Analysis of parity violation in chiral molecules,
Phys. Chem. Chem. Phys. 13, 864 (2011)
[electronic version].
- R. Bast, U. Ekström, B. Gao, T. Helgaker, K. Ruud, A. J. Thorvaldsen,
The ab initio calculation of molecular electric, magnetic and geometric properties,
Phys. Chem. Chem. Phys. 13, 2627 (2011)
[electronic version].
- R. Bast, K. Ruud, A. Rizzo, T. Helgaker,
Relativistic four-component calculations of electric field gradient induced birefringence using London atomic orbitals,
Theor. Chem. Acc. 129, 685 (2011).
- R. Orlando, R. Bast, K. Ruud, U. Ekström, M. Ferrabone, B. Kirtman,
The First and Second Static Electronic Hyperpolarizabilities of Zigzag Boron Nitride Nanotubes. An ab Initio Approach through the Coupled Perturbed Kohn-Sham Scheme,
J. Phys. Chem. A, Article ASAP.
2010
- B. Darquié, C. Stoeffler, A. Shelkovnikov, C. Daussy, A. Amy-Klein, C. Chardonnet, S. Zrig, L. Guy, J. Crassous, P. Soulard, P. Asselin, T. R. Huet, P. Schwerdtfeger, R. Bast, T. Saue,
Progress Toward the First Observation of Parity Violation in Chiral Molecules by High-Resolution Laser Spectroscopy,
Chirality 22, 870 (2010)
[electronic version].
- F. De Montigny, R. Bast, A. S. P. Gomes, G. Pilet, N. Vanthuyne, C. Roussel, L. Guy, P. Schwerdtfeger, T. Saue, J. Crassous,
Chiral oxorhenium(v) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical study,
Phys. Chem. Chem. Phys. 12, 8792 (2010)
[electronic version].
- R. Orlando, V. Lacivita, R. Bast, K. Ruud,
Calculation of the first static hyperpolarizability tensor of three-dimensional periodic compounds with a local basis set: A comparison of LDA, PBE, PBE0, B3LYP, and HF results,
J. Chem. Phys. 132, 244106 (2010).
- U. Ekström, L. Visscher, R. Bast, A. J. Thorvaldsen, K. Ruud,
Arbitrary-Order Density Functional Response Theory from Automatic Differentiation,
J. Chem. Theory Comput. 6, 1971 (2010).
2009
- R. Bast, H. K. Aa. Jensen, T. Saue, T,
Relativistic Adiabatic Time-Dependent Density Functional Theory Using Hybrid Functionals and Noncollinear Spin Magnetization,
Int. J. Quantum Chem. 109, 2091 (2009)
[electronic version].
- R. Bast, J. Juselius, T. Saue,
4-Component relativistic calculation of the magnetically induced current density in the group 15 heteroaromatic compounds,
Chem. Phys. 356, 187 (2009)
[electronic version].
- R. Bast, A. J. Thorvaldsen, M. Ringholm, K. Ruud,
Atomic orbital-based cubic response theory for one-, two-, and four-component relativistic self-consistent field models,
Chem. Phys. 356, 177 (2009).
- R. Bast, T. Saue, J. Henriksson, P. Norman,
Role of noncollinear magnetization for the first-order electric-dipole hyperpolarizability at the four-component Kohn-Sham density functional theory level,
J. Chem. Phys. 130, 024109 (2009)
[electronic version].
2008
- R. Bast, A. Hesselmann, P. Salek, T. Helgaker, T. Saue,
Static and frequency-dependent dipole-dipole polarizabilities of all closed-shell atoms up to radium: A four-component relativistic DFT study,
Chem. Phys. Chem. 9, 445 (2008)i
[electronic version].
2007
- V. Weijo, R. Bast, P. Manninen, T. Saue, J. Vaara,
Methodological aspects in the calculation of parity-violating effects in nuclear magnetic resonance parameters,
J. Chem. Phys. 125, 074107 (2007)
[electronic version].
2006
- R. Bast, P. Schwerdtfeger, T. Saue,
Parity nonconservation contribution to the nuclear magnetic resonance shielding constants of chiral molecules: A four-component relativistic study/,
J. Chem. Phys. 125, 064504 (2006)
[electronic version].
2005
- P. Schwerdtfeger, R. Bast, M. C. L. Gerry, C. R. Jacob, M. Jansen, V. Kello, A. V. Mudring, A. J. Sadlej, T. Saue, T. Sohnel, F. E. Wagner,
The quadrupole moment of the 3/2(+) nuclear ground state of Au-197 from electric field gradient relativistic coupled cluster and density-functional theory of small molecules and the solid state,
J. Chem. Phys. 122, 124317 (2005)
[electronic version].
2004
- P. Schwerdtfeger, R. Bast,
Large parity violation effects in the vibrational spectrum of organometallic compounds,
J. Am. Chem. Soc. 126, 1652 (2004)
[electronic version].
- P. Schwerdtfeger, A. Kuhn, R. Bast, J. K. Laerdahl, F. Faglioni, P. Lazzeretti,
The vibrational spectrum of camphor from ab initio and density functional theory and parity violation in the C-C-CO bending mode,
Chem. Phys. Lett. 383, 496 (2004)
[electronic version].
2003
- R. Bast, P. Schwerdtfeger,
The accuracy of density functionals for electric field gradients. Test calculations for ScX, CuX and GaX (X=F, Cl, Br, I, H and Li),
J. Chem. Phys. 119, 5988 (2003)
[electronic version].
- R. Bast, P. Schwerdtfeger,
Parity-violation effects in the C-F stretching mode of heavy-atom methyl fluorides,
Phys. Rev. Lett. 91, 023001 (2003)
[electronic version].