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Radovan Bast - Publications

Affiliations: 
2008-2011 UiT The Arctic University of Norway 
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42 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Dundas KOHM, Beerepoot MTP, Ringholm M, Reine S, Bast R, List NH, Kongsted J, Ruud K, Olsen JMH. Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model. Journal of Chemical Theory and Computation. PMID 34009969 DOI: 10.1021/acs.jctc.0c01323  0.792
2020 Olsen JMH, Reine S, Vahtras O, Kjellgren E, Reinholdt P, Hjorth Dundas KO, Li X, Cukras J, Ringholm M, Hedegård ED, Di Remigio R, List NH, Faber R, Cabral Tenorio BN, Bast R, et al. Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems. The Journal of Chemical Physics. 152: 214115. PMID 32505165 DOI: 10.1063/1.5144298  0.75
2020 Saue T, Bast R, Gomes ASP, Jensen HJA, Visscher L, Aucar IA, Di Remigio R, Dyall KG, Eliav E, Fasshauer E, Fleig T, Halbert L, Hedegård ED, Helmich-Paris B, Iliaš M, et al. The DIRAC code for relativistic molecular calculations. The Journal of Chemical Physics. 152: 204104. PMID 32486677 DOI: 10.1063/5.0004844  0.813
2018 Carroll J, Vikebø F, Howell D, Broch OJ, Nepstad R, Augustine S, Skeie GM, Bast R, Juselius J. Assessing impacts of simulated oil spills on the Northeast Arctic cod fishery. Marine Pollution Bulletin. 126: 63-73. PMID 29421135 DOI: 10.1016/J.Marpolbul.2017.10.069  0.664
2018 Barboza CA, Bast R, Barboza E, MacLeod-Carey D, Arratia-Perez R. Magnetically induced current density using London atomic orbitals of dihydroindeno-[1,2-b]-fluorenes New Journal of Chemistry. 42: 15648-15654. DOI: 10.1039/C8Nj02301H  0.37
2017 Saleh N, Bast R, Vanthuyne N, Roussel C, Saue T, Darquié B, Crassous J. An oxorhenium complex bearing a chiral cyclohexane-1-olato-2-thiolato ligand: Synthesis, stereochemistry, and theoretical study of parity violation vibrational frequency shifts. Chirality. PMID 29139574 DOI: 10.1002/Chir.22785  0.365
2017 Hedegård ED, Bast R, Kongsted J, Olsen JMH, Jensen HJA. Relativistic Polarizable Embedding. Journal of Chemical Theory and Computation. PMID 28493714 DOI: 10.1021/Acs.Jctc.7B00162  0.455
2017 Olejniczak M, Bast R, Pereira Gomes AS. On the calculation of second-order magnetic properties using subsystem approaches in a relativistic framework. Physical Chemistry Chemical Physics : Pccp. PMID 28282090 DOI: 10.1039/C6Cp08561J  0.452
2015 Friese DH, Bast R, Ruud K. Five-Photon Absorption and Selective Enhancement of Multiphoton Absorption Processes. Acs Photonics. 2: 572-577. PMID 26120588 DOI: 10.1021/Acsphotonics.5B00053  0.753
2015 Remigio RD, Bast R, Frediani L, Saue T. Four-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). The Journal of Physical Chemistry. A. 119: 5061-77. PMID 25412410 DOI: 10.1021/Jp507279Y  0.715
2015 Di Remigio R, Bast R, Frediani L, Saue T. Four-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) Journal of Physical Chemistry A. 119: 5061-5077. DOI: 10.1021/jp507279y  0.648
2014 Ringholm M, Jonsson D, Bast R, Gao B, Thorvaldsen AJ, Ekström U, Helgaker T, Ruud K. Analytic cubic and quartic force fields using density-functional theory. The Journal of Chemical Physics. 140: 034103. PMID 25669359 DOI: 10.1063/1.4861003  0.78
2014 Aidas K, Angeli C, Bak KL, Bakken V, Bast R, Boman L, Christiansen O, Cimiraglia R, Coriani S, Dahle P, Dalskov EK, Ekström U, Enevoldsen T, Eriksen JJ, Ettenhuber P, et al. The Dalton quantum chemistry program system. Wiley Interdisciplinary Reviews. Computational Molecular Science. 4: 269-284. PMID 25309629 DOI: 10.1002/Wcms.1172  0.729
2014 Ringholm M, Bast R, Oggioni L, Ekström U, Ruud K. Analytic calculations of hyper-Raman spectra from density functional theory hyperpolarizability gradients. The Journal of Chemical Physics. 141: 134107. PMID 25296784 DOI: 10.1063/1.4896606  0.825
2014 Gao B, Ringholm M, Bast R, Ruud K, Thorvaldsen AJ, Jaszuński M. Analytic density functional theory calculations of pure vibrational hyperpolarizabilities: the first dipole hyperpolarizability of retinal and related molecules. The Journal of Physical Chemistry. A. 118: 748-56. PMID 24405250 DOI: 10.1021/Jp408103Y  0.798
2013 Pathak S, Bast R, Ruud K. Multiconfigurational Self-Consistent Field Calculations of the Magnetically Induced Current Density Using Gauge-Including Atomic Orbitals. Journal of Chemical Theory and Computation. 9: 2189-98. PMID 26583713 DOI: 10.1021/Ct3011198  0.711
2013 Badri Z, Pathak S, Fliegl H, Rashidi-Ranjbar P, Bast R, Marek R, Foroutan-Nejad C, Ruud K. All-Metal Aromaticity: Revisiting the Ring Current Model among Transition Metal Clusters. Journal of Chemical Theory and Computation. 9: 4789-96. PMID 26583397 DOI: 10.1021/Ct4007184  0.587
2013 Saleh N, Zrig S, Roisnel T, Guy L, Bast R, Saue T, Darquié B, Crassous J. A chiral rhenium complex with predicted high parity violation effects: synthesis, stereochemical characterization by VCD spectroscopy and quantum chemical calculations. Physical Chemistry Chemical Physics : Pccp. 15: 10952-9. PMID 23710485 DOI: 10.1039/C3Cp50199J  0.426
2013 Iliaš M, Jensen HJA, Bast R, Saue T. Gauge origin independent calculations of molecular magnetisabilities in relativistic four-component theory Molecular Physics. 111: 1373-1381. DOI: 10.1080/00268976.2013.798436  0.519
2012 Tecmer P, Bast R, Ruud K, Visscher L. Charge-transfer excitations in uranyl tetrachloride ([UO2Cl4]2-): how reliable are electronic spectra from relativistic time-dependent density functional theory? The Journal of Physical Chemistry. A. 116: 7397-404. PMID 22686595 DOI: 10.1021/Jp3011266  0.636
2012 Olejniczak M, Bast R, Saue T, Pecul M. A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis. The Journal of Chemical Physics. 136: 014108. PMID 22239770 DOI: 10.1063/1.3671390  0.686
2012 Olejniczak M, Bast R, Saue T, Pecul M. Erratum: “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)] The Journal of Chemical Physics. 136: 239902. DOI: 10.1063/1.4725184  0.649
2011 Sulzer D, Olejniczak M, Bast R, Saue T. 4-Component relativistic magnetically induced current density using London atomic orbitals. Physical Chemistry Chemical Physics : Pccp. 13: 20682-9. PMID 22080205 DOI: 10.1039/C1Cp22457C  0.416
2011 Orlando R, Bast R, Ruud K, Ekström U, Ferrabone M, Kirtman B, Dovesi R. The first and second static electronic hyperpolarizabilities of zigzag boron nitride nanotubes. An ab initio approach through the coupled perturbed Kohn-Sham scheme. The Journal of Physical Chemistry. A. 115: 12631-7. PMID 21699207 DOI: 10.1021/Jp203237M  0.621
2011 Bast R, Ekström U, Gao B, Helgaker T, Ruud K, Thorvaldsen AJ. The ab initio calculation of molecular electric, magnetic and geometric properties. Physical Chemistry Chemical Physics : Pccp. 13: 2627-51. PMID 21180690 DOI: 10.1039/C0Cp01647K  0.821
2011 Bast R, Koers A, Gomes AS, Iliaš M, Visscher L, Schwerdtfeger P, Saue T. Analysis of parity violation in chiral molecules. Physical Chemistry Chemical Physics : Pccp. 13: 864-76. PMID 21140024 DOI: 10.1039/C0Cp01483D  0.511
2011 Bast R, Ruud K, Rizzo A, Helgaker T. Relativistic four-component calculations of Buckingham birefringence using London atomic orbitals Theoretical Chemistry Accounts. 129: 685-699. DOI: 10.1007/S00214-011-0939-3  0.746
2010 Ekström U, Visscher L, Bast R, Thorvaldsen AJ, Ruud K. Arbitrary-Order Density Functional Response Theory from Automatic Differentiation. Journal of Chemical Theory and Computation. 6: 1971-80. PMID 26615926 DOI: 10.1021/Ct100117S  0.798
2010 Orlando R, Lacivita V, Bast R, Ruud K. 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. The Journal of Chemical Physics. 132: 244106. PMID 20590180 DOI: 10.1063/1.3447387  0.641
2010 De Montigny F, Bast R, Gomes AS, Pilet G, Vanthuyne N, Roussel C, Guy L, Schwerdtfeger P, Saue T, Crassous J. Chiral oxorhenium(V) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical study. Physical Chemistry Chemical Physics : Pccp. 12: 8792-803. PMID 20532288 DOI: 10.1039/B925050F  0.465
2010 Ekström U, Visscher L, Bast R, Thorvaldsen AJ, Ruud K. Arbitrary-order density functional response theory from automatic differentiation Journal of Chemical Theory and Computation. 6: 1971-1980. DOI: 10.1021/ct100117s  0.752
2009 Bast R, Saue T, Henriksson J, Norman P. Role of noncollinear magnetization for the first-order electric-dipole hyperpolarizability at the four-component Kohn-Sham density functional theory level. The Journal of Chemical Physics. 130: 024109. PMID 19154021 DOI: 10.1063/1.3054302  0.425
2009 Bast R, Jusélius J, Saue T. 4-Component relativistic calculation of the magnetically induced current density in the group 15 heteroaromatic compounds Chemical Physics. 356: 187-194. DOI: 10.1016/J.Chemphys.2008.10.040  0.752
2009 Bast R, Thorvaldsen AJ, Ringholm M, Ruud K. Atomic orbital-based cubic response theory for one-, two-, and four-component relativistic self-consistent field models Chemical Physics. 356: 177-186. DOI: 10.1016/J.Chemphys.2008.10.033  0.803
2009 Bast R, Jensen HJA, Saue T. Relativistic adiabatic time-dependent density functional theory using hybrid functionals and noncollinear spin magnetization International Journal of Quantum Chemistry. 109: 2091-2112. DOI: 10.1002/Qua.22065  0.492
2008 Bast R, Hesselmann A, Sałek P, Helgaker T, Saue T. Static and frequency-dependent dipole-dipole polarizabilities of all closed-shell atoms up to radium: a four-component relativistic DFT study. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 9: 445-53. PMID 18224633 DOI: 10.1002/Cphc.200700504  0.639
2007 Weijo V, Bast R, Manninen P, Saue T, Vaara J. Methodological aspects in the calculation of parity-violating effects in nuclear magnetic resonance parameters. The Journal of Chemical Physics. 126: 074107. PMID 17328593 DOI: 10.1063/1.2436886  0.462
2006 Bast R, Schwerdtfeger P, Saue T. Parity nonconservation contribution to the nuclear magnetic resonance shielding constants of chiral molecules: a four-component relativistic study. The Journal of Chemical Physics. 125: 64504. PMID 16942295 DOI: 10.1063/1.2218333  0.436
2005 Schwerdtfeger P, Bast R, Gerry MC, Jacob CR, Jansen M, Kellö V, Mudring AV, Sadlej AJ, Saue T, Söhnel T, Wagner FE. The quadrupole moment of the 3/2+ nuclear ground state of 197Au from electric field gradient relativistic coupled cluster and density-functional theory of small molecules and the solid state. The Journal of Chemical Physics. 122: 124317. PMID 15836388 DOI: 10.1063/1.1869975  0.459
2004 Schwerdtfeger P, Kühn A, Bast R, Laerdahl JK, Faglioni F, Lazzeretti P. The vibrational spectrum of camphor from ab initio and density functional theory and parity violation in the C–C*–CO bending mode Chemical Physics Letters. 383: 496-501. DOI: 10.1016/J.Cplett.2003.11.035  0.384
2003 Bast R, Schwerdtfeger P. Parity-violation effects in the C-F stretching mode of heavy-atom methyl fluorides. Physical Review Letters. 91: 023001. PMID 12906477 DOI: 10.1103/Physrevlett.91.023001  0.302
2003 Bast R, Schwerdtfeger P. The accuracy of density functionals for electric field gradients. Test calculations for ScX, CuX and GaX (X=F, Cl, Br, I, H and Li) Journal of Chemical Physics. 119: 5988-5994. DOI: 10.1063/1.1597674  0.359
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