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 `_].