K. O. H. Dundas, M. Beerepoot, M. Ringholm, S. S. Reine, R. Bast, N. H. List, J. Kongsted, K. Ruud, J. M. H. Olsen
Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model
J. Chem. Theory Comput.
17, 3599
(2021)
O. J. Broch, R. Nepstad, I. H. Ellingsen, R. Bast, G. M. Skeie, J. Carroll
Simulating crude oil exposure, uptake and effects in North Atlantic Calanus finmarchicus populations
Mar. Environ. Res.
162, 105184
(2020)
J. M. H. Olsen, S. S. Reine, O. Vahtras, E. Kjellgren, P. Reinholdt, K. O. H. Dundas, X. Li, J. Cukras, M. Ringholm, E. D. Hedegård, R. Di Remigio, N. H. List, R. Faber, B. N. C. Tenorio, R. Bast, T. B. Pedersen, Z. Rinkevicius, S. P. A. Sauer, K. V. Mikkelsen, J. Kongsted, S. Coriani, K. Ruud, T. Helgaker, H. J. Aa. Jensen, P. Norman
"Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems"
J. Chem. Phys.
152, 214115
(2020)
N. Saleh, R. Bast, N. Vanthuyne, C. Roussel, T. Saue, B. Darquie, J. Crassous
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)
C. A. Barboza, R. Bast, E. Barboza, D. MacLeod-Carey, R. Arratia-Perez
Magnetically induced current density using London atomic orbitals of dihydroindeno-[1,2-b]-fluorenes
New J. Chem.
42 (19), 15648
(2018)
J. Carroll, F. B. Vikebø, D. Howell, O. J. Broch, R. Nepstad, S. Augustine, G. M. Skeie, R. Bast, J. Juselius
Assessing impacts of simulated oil spills on the Northeast Arctic cod fishery
Mar. Pollut. Bull.
126, 63
(2018)
D. H. Friese, R. Bast, K. Ruud
Five-Photon Absorption and Selective Enhancement of Multiphoton Absorption Processes
ACS Photonics
2, 572
(2015)
R. Di Remigio, R. Bast, L. Frediani, T. Saue
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)
M. Ringholm, D. Jonsson, R. Bast, B. Gao, A. J. Thorvaldsen, U. Ekstrom, T. Helgaker, K. Ruud
Analytic cubic and quartic force fields using density-functional theory
J. Chem. Phys.
140, 14403
(2014)
B. Gao, M. Ringholm, R. Bast, K. Ruud, A. J. Thorvaldsen, M. Jaszunski
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)
(correction/addition)
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
The Dalton quantum chemistry program system
WIREs Comput. Mol. Sci.
4, 269
(2014)
M. Ringholm, R. Bast, L. Oggioni, U. Ekström, K. Ruud
Analytic calculations of hyper-Raman spectra from density functional theory hyperpolarizability gradients
J. Chem. Phys.
141, 134107
(2014)
N. Saleh, S. Zrig, T. Roisnel, L. Guy, R. Bast, T. Saue, B. Darquie, J. Crassous
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)
S. Pathak, R. Bast, K. Ruud
Multiconfigurational Self-Consistent Field Calculations of the Magnetically Induced Current Density Using Gauge-Including Atomic Orbitals
J. Chem. Theory Comput.
9, 2189
(2013)
M. Ilias, H. J. Aa. Jensen, R. Bast, T. Saue
Gauge origin independent calculations of molecular magnetisabilities in relativistic four-component theory
Mol. Phys.
111, 1373
(2013)
Z. Badri, S. Pathak, H. Fliegl, P. Rashidi-Ranjbar, R. Bast, R. Marek, G. Foroutan-Nejad, K. Ruud
All-Metal Aromaticity: Revisiting the Ring Current Model among Transition Metal Clusters
J. Chem. Theory Comput.
9, 4789
(2013)
M. Olejniczak, R. Bast, T. Saue, M. Pecul
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)
A. Biebricher, O. Havnes, R. Bast
On the necessary complexity of modeling of the Polar Mesosphere Summer Echo Overshoot Effect
J. Plasma Phys.
78, 225
(2012)
P. Tecmer, R. Bast, K. Ruud, L. Visscher
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)
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
115, 12631
(2011)
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. Ramírez-Tagle, L. Alvarado-Soto, R. Arratia-Perez, R. Bast, L. Alvarez-Thon
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)
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)
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)
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)
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)
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, 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)
R. Bast, H. J. Aa. Jensen, T. Saue
Relativistic Adiabatic Time-Dependent Density Functional Theory Using Hybrid Functionals and Noncollinear Spin Magnetization
Int. J. Quantum Chem.
109, 2091
(2009)
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)
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, 30791
(2007)
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, 26948
(2006)
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)
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)
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)