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 |
0.717 |
|
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 |
0.651 |
|
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 |
0.622 |
|
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 |
0.753 |
|
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 |
0.491 |
|
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 |
0.64 |
|
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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