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Accurate X-ray Absorption Spectra near L- and M-Edges from Relativistic Four-Component Damped Response Time-Dependent Density Functional Theory.
Konecny L, Vicha J, Komorovsky S, Ruud K, Repisky M. Konecny L, et al. Inorg Chem. 2022 Jan 17;61(2):830-846. doi: 10.1021/acs.inorgchem.1c02412. Epub 2021 Dec 27. Inorg Chem. 2022. PMID: 34958215 Free PMC article.
Finally, the methodology calibrated in this work is used to reproduce the experimental L(2,3)-edge X-ray absorption spectra of [RuCl(2)(DMSO)(2)(Im)(2)] and [WCl(4)(PMePh(2))(2)], and resolve the broad bands into separated lines, allowing an interpretation based on ligand …
Finally, the methodology calibrated in this work is used to reproduce the experimental L(2,3)-edge X-ray absorption spectra of [RuCl(2)(DMSO …
Analytic calculations of anharmonic infrared and Raman vibrational spectra.
Cornaton Y, Ringholm M, Louant O, Ruud K. Cornaton Y, et al. Phys Chem Chem Phys. 2016 Feb 7;18(5):4201-15. doi: 10.1039/c5cp06657c. Phys Chem Chem Phys. 2016. PMID: 26784673 Free PMC article.
Using generalized vibrational perturbation theory to second order, we have calculated the anharmonic infrared and Raman spectra of the non- and partially deuterated isotopomers of nitromethane, where the inclusion of anharmonic effects introduces combination and overtone bands …
Using generalized vibrational perturbation theory to second order, we have calculated the anharmonic infrared and Raman spectra of the non- …
Complete analytic anharmonic hyper-Raman scattering spectra.
Cornaton Y, Ringholm M, Ruud K. Cornaton Y, et al. Phys Chem Chem Phys. 2016 Aug 10;18(32):22331-42. doi: 10.1039/c6cp03463b. Phys Chem Chem Phys. 2016. PMID: 27459194
The required molecular properties are calculated in a fully analytic manner using a recently developed program [Ringholm, Jonsson and Ruud, J. Comp. Chem., 2014, 35, 622] that utilizes recursive routines. ...We show that the anharmonic corrections have a larger effect on t …
The required molecular properties are calculated in a fully analytic manner using a recently developed program [Ringholm, Jonsson and Ruu …
Can Raman optical activity separate axial from local chirality? A theoretical study of helical deca-alanine.
Herrmann C, Ruud K, Reiher M. Herrmann C, et al. Chemphyschem. 2006 Oct 13;7(10):2189-96. doi: 10.1002/cphc.200600391. Chemphyschem. 2006. PMID: 16941557
Furthermore, we suggest to interpret calculated ROA spectra of large molecules in terms of vibrational bands rather than individual peaks. This is due to the non-homogeneous effect of the harmonic approximation as well as of the chosen electronic structure method onto the …
Furthermore, we suggest to interpret calculated ROA spectra of large molecules in terms of vibrational bands rather than individual p …
Porphyrin protonation studied by magnetic circular dichroism.
Štěpánek P, Andrushchenko V, Ruud K, Bouř P. Štěpánek P, et al. J Phys Chem A. 2012 Jan 12;116(1):778-83. doi: 10.1021/jp2105192. Epub 2011 Dec 21. J Phys Chem A. 2012. PMID: 22142396
The solvent environment simulated by the dielectric model caused a shift (~20 nm) of the absorption bands but only minor variations in the absorption and MCD spectral shapes. ...
The solvent environment simulated by the dielectric model caused a shift (~20 nm) of the absorption bands but only minor variations i …
Determining the absolute configuration of two marine compounds using vibrational chiroptical spectroscopy.
Hopmann KH, Šebestík J, Novotná J, Stensen W, Urbanová M, Svenson J, Svendsen JS, Bouř P, Ruud K. Hopmann KH, et al. J Org Chem. 2012 Jan 20;77(2):858-69. doi: 10.1021/jo201598x. Epub 2012 Jan 3. J Org Chem. 2012. PMID: 22148737
In contrast to previously reported results, the stereochemical assignment of SynOxA based on ECD spectral bands is found to be unreliable. On the other hand, ROA spectra allow for a reliable determination of the configuration at the double bond and the ring stereocenter. . …
In contrast to previously reported results, the stereochemical assignment of SynOxA based on ECD spectral bands is found to be unreli …
Electronically excited states of vitamin B12 and methylcobalamin: theoretical analysis of absorption, CD, and MCD data.
Solheim H, Kornobis K, Ruud K, Kozlowski PM. Solheim H, et al. J Phys Chem B. 2011 Feb 3;115(4):737-48. doi: 10.1021/jp109793r. Epub 2010 Dec 21. J Phys Chem B. 2011. PMID: 21171660
Taking into account the complexity of the CNCbl and MeCbl systems, reliable agreement between theory and experiment was achieved based on calculations employing the BP86 functional, particularly for the low-energy alpha/beta bands. This spectral range has been traditionall …
Taking into account the complexity of the CNCbl and MeCbl systems, reliable agreement between theory and experiment was achieved based on ca …
Determination of absolute configuration and conformation of a cyclic dipeptide by NMR and chiral spectroscopic methods.
Li X, Hopmann KH, Hudecová J, Isaksson J, Novotná J, Stensen W, Andrushchenko V, Urbanová M, Svendsen JS, Bouř P, Ruud K. Li X, et al. J Phys Chem A. 2013 Feb 28;117(8):1721-36. doi: 10.1021/jp311151h. Epub 2013 Feb 13. J Phys Chem A. 2013. PMID: 23347158
Calculated conformer-averaged VCD and ECD spectra explain most of the experimentally observed bands and allow for AC determination of the tryptophan side-chain, whereas the stereochemical configuration of the arginine side-chain is visible only in VCD. ...
Calculated conformer-averaged VCD and ECD spectra explain most of the experimentally observed bands and allow for AC determination of …
Structure, NMR and Electronic Spectra of [m.n]Paracyclophanes with Varying Bridges Lengths (m, n = 2-4).
Demissie TB, Dodziuk H, Waluk J, Ruud K, Pietrzak M, Vetokhina V, Szymański S, Jaźwiński J, Hopf H. Demissie TB, et al. J Phys Chem A. 2016 Feb 11;120(5):724-36. doi: 10.1021/acs.jpca.5b12168. Epub 2016 Jan 29. J Phys Chem A. 2016. PMID: 26771219
The geometries predicted using a functional that includes dispersion corrections (omegaB97X-D) are in a better agreement with available experimental values than those obtained using the B3LYP method. Up to 8 UV-vis absorption/emission bands have been observed (or anticipat …
The geometries predicted using a functional that includes dispersion corrections (omegaB97X-D) are in a better agreement with available expe …
Determination of molecular structure of bisphenylene homologues of BINOL-based phosphoramidites by chiroptical methods.
Julínek O, Setnicka V, Miklásová N, Putala M, Ruud K, Urbanová M. Julínek O, et al. J Phys Chem A. 2009 Oct 8;113(40):10717-25. doi: 10.1021/jp906724f. J Phys Chem A. 2009. PMID: 19757824
An excellent agreement between experimental and predicted B3LYP/6-31G** and BPW91/6-31G** VCD spectra enabled the assignment of all VCD bands in the experimental spectra, while the Gibbs free energy of all the conformers allowed the determination of their relative populati …
An excellent agreement between experimental and predicted B3LYP/6-31G** and BPW91/6-31G** VCD spectra enabled the assignment of all VCD b …