Publications (LaTeX-friendly)

    \item[-] N. Saleh, R. Bast, N. Vanthuyne, C. Roussel, T. Saue, B. Darquie, J. Crassous,
             \emph{ An oxorhenium complex bearing a chiral cyclohexane-1-olato-2-thiolato ligand:
Synthesis, stereochemistry, and theoretical study of parity violation vibrational frequency shifts
             Chirality 30 (2), 147 (2018).
    \item[-] C. A. Barboza, R. Bast, E. Barboza, D. MacLeod-Carey, R. Arratia-Perez,
             \emph{ Magnetically induced current density using London atomic orbitals of dihydroindeno-[1,2-b]-fluorenes
             New J. Chem. 42 (19), 15648 (2018).
    \item[-] J. Carroll, F. B. Vikebø, D. Howell, O. J. Broch, R. Nepstad, S. Augustine, G. M. Skeie, R. Bast, J. Juselius,
             \emph{ Assessing impacts of simulated oil spills on the Northeast Arctic cod fishery
             Mar. Pollut. Bull. 126, 63 (2018).
    \item[-] M. Olejniczak, R. Bast, A. S. P. Gomes,
             \emph{ On the calculation of second-order magnetic properties
using subsystem approaches in a relativistic framework
             Phys. Chem. Chem. Phys. 19 (12), 8400 (2017).
    \item[-] E. D. Hedegård, R. Bast, J. Kongsted, J. M. H. Olsen, H. J. Aa. Jensen,
             \emph{ Relativistic Polarizable Embedding
             J. Chem. Theory Comput. 13 (6), 2870 (2017).
    \item[-] M. Repisky, S. Komorovsky, R. Bast, K. Ruud,
             \emph{ Relativistic Calculations of Nuclear Magnetic Resonance Parameters
             Chapter in book: Gas Phase NMR, Royal Society of Chemistry (2016).
    \item[-] D. H. Friese, R. Bast, K. Ruud,
             \emph{ Five-Photon Absorption and Selective Enhancement of Multiphoton Absorption Processes },
             ACS Photonics 2, 572 (2015).
    \item[-] R. Di Remigio, R. Bast, L. Frediani, T. Saue,
             \emph{ 4-Component Relativistic Calculations in Solution with the Polarizable Continuum Model of Solvation:
Theory, Implementation and Application to the Group 16 Dihydrides H2X (X = O, S, Se, Te, Po)
             J. Phys. Chem. A 119, 5061 (2015).
    \item[-] M. Ringholm, D. Jonsson, R. Bast, B. Gao, A. J. Thorvaldsen, U. Ekstrom, T. Helgaker, K. Ruud,
             \emph{ Analytic cubic and quartic force fields using density-functional theory },
             J. Chem. Phys. 140, 14403 (2014).
    \item[-] B. Gao, M. Ringholm, R. Bast, K. Ruud, A. J. Thorvaldsen, M. Jaszunski,
             \emph{ Analytic Density Functional Theory Calculations of Pure Vibrational Hyperpolarizabilities: The First Dipole Hyperpolarizability of Retinal and Related Molecules },
             J. Phys. Chem. A 118, 748 (2014).
    \item[-] K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekström, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernández, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Hättig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenæs, S. Høst, I.-M. Høyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Jørgensen, J. Kauczor, S. Kirpekar, T. Kjærgaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnæs, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sánchez de Merás, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thøgersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski, and H. Ågren,
             \emph{ The Dalton quantum chemistry program system },
             WIREs Comput. Mol. Sci. 4, 269 (2014).
    \item[-] M. Ringholm, R. Bast, L. Oggioni, U. Ekström, K. Ruud,
             \emph{ Analytic calculations of hyper-Raman spectra from density functional theory hyperpolarizability gradients },
             J. Chem. Phys. 141, 134107 (2014).
    \item[-] N. Saleh, S. Zrig, T. Roisnel, L. Guy, R. Bast, T. Saue, B. Darquie, J. Crassous,
             \emph{ A chiral rhenium complex with predicted high parity violation effects: synthesis, stereochemical characterization by VCD spectroscopy and quantum chemical calculations },
             Phys. Chem. Chem. Phys. 15, 10952 (2013).
    \item[-] S. Pathak, R. Bast, K. Ruud,
             \emph{ Multiconfigurational Self-Consistent Field Calculations of the Magnetically Induced Current Density Using Gauge-Including Atomic Orbitals },
             J. Chem. Theory Comput. 9, 2189 (2013).
    \item[-] M. Ilias, H. J. Aa. Jensen, R. Bast, T. Saue,
             \emph{ Gauge origin independent calculations of molecular magnetisabilities in relativistic four-component theory },
             Mol. Phys. 111, 1373 (2013).
    \item[-] Z. Badri, S. Pathak, H. Fliegl, P. Rashidi-Ranjbar, R. Bast, R. Marek, G. Foroutan-Nejad, K. Ruud,
             \emph{ All-Metal Aromaticity: Revisiting the Ring Current Model among Transition Metal Clusters },
             J. Chem. Theory Comput. 9, 4789 (2013).
    \item[-] M. Olejniczak, R. Bast, T. Saue, M. Pecul,
             \emph{ A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis },
             J. Chem. Phys. 136, 014108 (2012).
    \item[-] A. Biebricher, O. Havnes, R. Bast,
             \emph{ On the necessary complexity of modeling of the Polar Mesosphere Summer Echo Overshoot Effect },
             J. Plasma Phys. 78, 225 (2012).
    \item[-] P. Tecmer, R. Bast, K. Ruud, L. Visscher,
             \emph{ Charge-Transfer Excitations in Uranyl Tetrachloride ([UO2Cl4](2-)): How Reliable are Electronic Spectra from Relativistic Time-Dependent Density Functional Theory? },
             J. Phys Chem. A 116, 7397 (2012).
    \item[-] R. Orlando, R. Bast, K. Ruud, U. Ekström, M. Ferrabone, B. Kirtman,
             \emph{ 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 115, 12631 (2011).
    \item[-] R. Bast, K. Ruud, A. Rizzo, T. Helgaker,
             \emph{ Relativistic four-component calculations of electric field gradient induced birefringence using London atomic orbitals },
             Theor. Chem. Acc. 129, 685 (2011).
    \item[-] R. Bast, U. Ekström, B. Gao, T. Helgaker, K. Ruud, A. J. Thorvaldsen,
             \emph{ The ab initio calculation of molecular electric, magnetic and geometric properties },
             Phys. Chem. Chem. Phys. 13, 2627 (2011).
    \item[-] R. Bast, A. Koers, A. S. P. Gomes, M. Iliaš, P. Schwerdtfeger, T. Saue,
             \emph{ Analysis of parity violation in chiral molecules },
             Phys. Chem. Chem. Phys. 13, 864 (2011).
    \item[-] R. Ramírez-Tagle, L. Alvarado-Soto, R. Arratia-Perez, R. Bast, L. Alvarez-Thon,
             \emph{ Probing the aromaticity of the [(HtAc)3(mu2-H)6], [(HtTh)3(mu2-H)6],+, and [(HtPa)3(mu2-H)6] clusters },
             J. Chem. Phys. 135, 104506 (2011).
    \item[-] D. Sulzer, M. Olejniczak, R. Bast, T. Saue,
             \emph{ 4-component relativistic magnetically induced current density using London atomic orbitals },
             Phys. Chem. Chem. Phys. 13, 20682 (2011).
    \item[-] U. Ekström, L. Visscher, R. Bast, A. J. Thorvaldsen, K. Ruud,
             \emph{ Arbitrary-Order Density Functional Response Theory from Automatic Differentiation },
             J. Chem. Theory Comput. 6, 1971 (2010).
    \item[-] R. Orlando, V. Lacivita, R. Bast, K. Ruud,
             \emph{ 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).
    \item[-] F. De Montigny, R. Bast, A. S. P. Gomes, G. Pilet, N. Vanthuyne, C. Roussel, L. Guy, P. Schwerdtfeger, T. Saue, J. Crassous,
             \emph{ 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).
    \item[-] 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,
             \emph{ Progress Toward the First Observation of Parity Violation in Chiral Molecules by High-Resolution Laser Spectroscopy },
             Chirality 22, 870 (2010).
    \item[-] R. Bast, T. Saue, J. Henriksson, P. Norman,
             \emph{ 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).
    \item[-] R. Bast, A. J. Thorvaldsen, M. Ringholm, K. Ruud,
             \emph{ Atomic orbital-based cubic response theory for one-, two-, and four-component relativistic self-consistent field models },
             Chem. Phys. 356, 177 (2009).
    \item[-] R. Bast, J. Juselius, T. Saue,
             \emph{ 4-Component relativistic calculation of the magnetically induced current density in the group 15 heteroaromatic compounds },
             Chem. Phys. 356, 187 (2009).
    \item[-] R. Bast, H. J. Aa. Jensen, T. Saue,
             \emph{ Relativistic Adiabatic Time-Dependent Density Functional Theory Using Hybrid Functionals and Noncollinear Spin Magnetization },
             Int. J. Quantum Chem. 109, 2091 (2009).
    \item[-] R. Bast, A. Hesselmann, P. Salek, T. Helgaker, T. Saue,
             \emph{ 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).
    \item[-] V. Weijo, R. Bast, P. Manninen, T. Saue, J. Vaara,
             \emph{ Methodological aspects in the calculation of parity-violating effects in nuclear magnetic resonance parameters },
             J. Chem. Phys. 125, 30791 (2007).
    \item[-] R. Bast, P. Schwerdtfeger, T. Saue,
             \emph{ Parity nonconservation contribution to the nuclear magnetic resonance shielding constants of chiral molecules: A four-component relativistic study },
             J. Chem. Phys. 125, 26948 (2006).
    \item[-] 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,
             \emph{ 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).
    \item[-] P. Schwerdtfeger, A. Kuhn, R. Bast, J. K. Laerdahl, F. Faglioni, P. Lazzeretti,
             \emph{ 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).
    \item[-] P. Schwerdtfeger, R. Bast,
             \emph{ Large parity violation effects in the vibrational spectrum of organometallic compounds },
             J. Am. Chem. Soc. 126, 1652 (2004).
    \item[-] R. Bast, P. Schwerdtfeger,
             \emph{ Parity-violation effects in the C-F stretching mode of heavy-atom methyl fluorides },
             Phys. Rev. Lett. 91, 9729 (2003).
    \item[-] R. Bast, P. Schwerdtfeger,
             \emph{ 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).