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    • Ab initio and relativistic DFT study of spin–rotation and NMR shielding constants in XF6 molecules, X = S, Se, Te, Mo, and W 

      Ruud, Kenneth; Demissie, Taye Beyene; Jaszunski, Michal (Journal article; Tidsskriftartikkel; Peer reviewed, 2014)

    • Ab initio studies of two pyrimidine derivatives as possible photo-switch systems 

      Csehi, András; Woywod, Clemens Joachim; Halász, Gábor J.; Vibok, Agnes (Journal article; Tidsskriftartikkel; Peer reviewed, 2013)
      The six lowest lying electronic singlet states of 8-(pyrimidine-2-yl)quinolin-ol and 2-(4-nitropyrimidine-2- yl)ethenol have been studied theoretically using the complete active space self-consistent-field (CASSCF) and Møller-Plesset second-order perturbation theory (MP2) methods. Both molecules can be viewed as consisting of a frame and a crane component. As a possible mechanism for the excited-state ...

    • Ab initio wavefunctions in bioinorganic chemistry : more than a succes d'estime? 

      Ghosh, Abhik (Journal article; Tidsskriftartikkel; Peer reviewed, 2011)
      Dedicated to the memory of Björn Roos (1937–2010), one of the fathers of modern multiconfigurational quantum chemistry, who also cared deeply about chemical applications, and a fun and inspiring friend to countless theoretically oriented chemists.

    • Absolute NMR shielding scales and nuclear spin–rotation constants in 175LuX and 197AuX (X= 19F, 35Cl, 79Br and 127I) 

      Demissie, Taye Beyene; Jaszuński, Michal; Komorovsky, Stanislav; Repisky, Michal; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2015-10-28)
      We present nuclear spin–rotation constants, absolute nuclear magnetic resonance (NMR) shielding constants, and shielding spans of all the nuclei in 175LuX and 197AuX (X = 19F, 35Cl, 79Br, 127I), calculated using coupled-cluster singles-and-doubles with a perturbative triples (CCSD(T)) correction theory, four-component relativistic density functional theory (relativistic DFT), and non-relativistic DFT. ...

    • Accurate Computation of Thermodynamic Activation Parameters in the Chorismate Mutase Reaction from Empirical Valence Bond Simulations 

      Wilkins, Ryan Scott; Lund, Bjarte Aarmo; Isaksen, Geir Villy; Åqvist, Johan Lennart Gösta; Brandsdal, Bjørn Olav (Journal article; Tidsskriftartikkel; Peer reviewed, 2023-12-19)
      Chorismate mutase (CM) enzymes have long served as model systems for benchmarking new methods and tools in computational chemistry. Despite the enzymes’ prominence in the literature, the extent of the roles that activation enthalpy and entropy play in catalyzing the conversion of chorismate to prephenate is still subject to debate. Knowledge of these parameters is a key piece in fully understanding ...

    • Accurate prediction of emission energies with TD-DFT methods for platinum and iridium OLED materials 

      Morello, Glenn Robert (Journal article; Tidsskriftartikkel, 2017-05-02)
      Accurate prediction of triplet excitation energies for transition metal complexes has proven to be a difficult task when confronted with a variety of metal centers and ligand types. Specifically, phosphorescent transition metal light emitters, typically based on iridium or platinum, often give calculated results of varying accuracy when compared to experimentally determined T1 emission values. ...

    • Accurate Relativistic Real-Time Time-Dependent Density Functional Theory for Valence and Core Attosecond Transient Absorption Spectroscopy 

      Moitra, Torsha; Konecny, Lukas; Kadek, Marius; Rubio, Angel; Repisky, Michal (Journal article; Tidsskriftartikkel; Peer reviewed, 2023-02-09)
      First principles theoretical modeling of out-of-equilibrium processes observed in attosecond pump–probe transient absorption spectroscopy (TAS) triggering pure electron dynamics remains a challenging task, especially for heavy elements and/or core excitations containing fingerprints of scalar and spin–orbit relativistic effects. To address this, we formulate a methodology for simulating TAS within ...

    • Accurate X-ray Absorption Spectra near L- and M-Edges from Relativistic Four-Component Damped Response Time-Dependent Density Functional Theory 

      Konecny, Lukas; Vicha, Jan; Komorovsky, Stanislav; Ruud, Kenneth; Repisky, Michal (Journal article; Tidsskriftartikkel; Peer reviewed, 2021-12-27)
      The simulation of X-ray absorption spectra requires both scalar and spin–orbit (SO) relativistic effects to be taken into account, particularly near L- and M-edges where the SO splitting of core p and d orbitals dominates. Four-component Dirac–Coulomb Hamiltonian-based linear damped response time-dependent density functional theory (4c-DR-TDDFT) calculates spectra directly for a selected frequency ...

    • An Acylation-Finkelstein Approach to Radioiodination of Bioactives: The Role of Amide Group Anchimeric Assistance 

      Fjellaksel, Richard; Dugalic, Damir; Demissie, Taye Beyene; Riss, Patrick; Hjelstuen, Ole Kristian; Sundset, Rune; Hansen, Jørn H (Journal article; Tidsskriftartikkel; Peer reviewed, 2018-02-28)
      Herein, we report a straightforward sequential acylation‐Finkelstein approach to achieve iodination of amine containing bioactives. The utility was demonstrated by successful radiolabelling with <sup>123</sup>I in high radiochemical yield. Moreover, microwave‐assisted Finkelstein reaction can be employed to enhance conversion and reaction rates to obtain the desired iodides. The method is of interest ...

    • Adaptive order polynomial algorithm in a multi-wavelet representation scheme 

      Durdek, Antoine Pacifique Romain; Jensen, Stig Rune; Juselius, Jonas; Wind, Peter; Flå, Tor; Frediani, Luca (Journal article; Tidsskriftartikkel; Peer reviewed, 2014)

    • Adsorption free energy of phenol onto coronene: Solvent and temperature effects 

      Malloum, Alhadji; Conradie, Jeanet (Journal article; Tidsskriftartikkel; Peer reviewed, 2022-11-11)
      Molecular modeling can considerably speed up the discovery of materials with high adsorption capacity for wastewater treatment. Despite considerable efforts in computational studies, the molecular modeling of adsorption processes has several limitations in reproducing experimental conditions. Handling the environmental effects (solvent effects) and the temperature effects are part of the important ...

    • Aldol condensations on a 3-alkylidene-2,5-diketopiperazine - synthesis of two marine natural products 

      Fairhurst, Magnus John E.; Muhammad, Zeeshan; Haug, Bengt Erik; Bayer, Annette (Journal article; Tidsskriftartikkel; Peer reviewed, 2018-06)
      The synthesis of two marine natural products containing a 3-alkylidene-6-arylidene-2,5-diketopiperazine scaffold by employing two consecutive aldol condensations starting with 1,4-diacetyl-2,5-diketopiperazine is reported. The target compounds contain a phenol or an imidazole group as aryl substituents, respectively, and suitable conditions for the aldol condensation of 1-acyl-3-alkylidene-2,5-dik ...

    • All-electron fully relativistic Kohn-Sham theory for solids based on the Dirac-Coulomb Hamiltonian and Gaussian-type functions 

      Kadek, Marius; Repisky, Michal; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2019-05-03)
      We present the first full-potential method that solves the fully relativistic four-component Dirac-Kohn-Sham equation for materials in the solid state within the framework of atom-centered Gaussian-type orbitals (GTOs). Our GTO-based method treats one-, two-, and three-dimensional periodic systems on an equal footing, and allows for a seamless transition to the methodology commonly used in studies ...

    • The alternative sigma factor RpoQ regulates colony morphology, biofilm formation and motility in the fish pathogen Aliivibrio salmonicida 

      Khider, Miriam; Willassen, Nils Peder; Hansen, Hilde (Journal article; Tidsskriftartikkel; Peer reviewed, 2018-09-12)
      <i>Background</i>: Quorum sensing (QS) is a cell-to cell communication system that bacteria use to synchronize activities as a group. LitR, the master regulator of QS in <i>Aliivibrio salmonicida</i>, was recently shown to regulate activities such as motility, rugosity and biofilm formation in a temperature dependent manner. LitR was also found to be a positive regulator of <i>rpoQ</i>. RpoQ ...

    • Amphiphilic Rhenium-Oxo Corroles as a New Class of Sensitizers for Photodynamic Therapy 

      Einrem, Rune F.; Alemayehu, Abraham; Borisov, Sergey M.; Ghosh, Abhik; Gederaas, Odrun Arna (Journal article; Tidsskriftartikkel; Peer reviewed, 2020-04-27)
      A set of rhenium(V)-oxo <i>meso</i>-triarylcorroles bearing ester and carboxylic acid functionalities were synthesized with a view to determining their potential for photodynamic therapy. Toward this end, we measured their near-IR phosphorescence and their ability to sensitize singlet oxygen formation. The two esters studied, Re<sup>V</sup>O 5,10,15-tris(<i>meta</i>-carbomethoxyphenyl)corrole and ...

    • Analytic calculations of anharmonic infrared and Raman vibrational spectra 

      Cornaton, Yann; Ringholm, Magnus; Louant, Orian; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2016-01-07)
      Using a recently developed recursive scheme for the calculation of high-order geometric derivatives of frequency-dependent molecular properties [Ringholm et al., J. Comp. Chem., 2014, 35, 622], we present the first analytic calculations of anharmonic infrared (IR) and Raman spectra including anharmonicity both in the vibrational frequencies and in the IR and Raman intensities. In the case of anharmonic ...

    • Analytic calculations of hyper-Raman spectra from density functional theory hyperpolarizability gradients 

      Ringholm, Magnus; Bast, Radovan; Oggioni, Luca; Ekström, Ulf Egil; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2014)

    • Analytic cubic and quartic force fields using density-functional theory 

      Ringholm, Magnus; Jonsson, Dan Johan; Bast, Radovan; Gao, Bin; Thorvaldsen, Andreas johan; Ekstrøm, Ulf; Helgaker, Trygve; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2014)

    • Analytic density functional theory calculations of pure vibrational hyperpolarizabilities: The first dipole hyperpolarizability of retinal and related molecules 

      Gao, Bin; Ringholm, Magnus; Bast, Radovan; Ruud, Kenneth; Thorvaldsen, Andreas johan; Jaszuński, Michał (Journal article; Tidsskriftartikkel; Peer reviewed, 2014-01-09)
      We present a general approach for the analytic calculation of pure vibrational contributions to the molecular (hyper)polarizabilities at the density-functional level of theory. The analytic approach allows us to study large molecules, and we apply the new code to the study of the first dipole hyperpolarizabilities of retinal and related molecules. We investigate the importance of electron ...

    • Analytic evaluation of the dipole Hessian matrix in coupled-cluster theory 

      Jagau, TC; Gauss, J; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2013)
      The general theory required for the calculation of analytic third energy derivatives at the coupled-cluster level of theory is presented and connected to preceding special formulations for hyperpolarizabilities and polarizability gradients. Based on our theory, we have implemented a scheme for calculating the dipole Hessian matrix in a fully analytical manner within the coupled-cluster singles and ...